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LongText Report for: 4ZV7-pdb

Name Class
4ZV7-pdb
HEADER    HYDROLASE                               18-MAY-15   4ZV7              
TITLE     CRYSTAL STRUCTURE OF HEXAGONAL FORM OF LIPASE B FROM CANDIDA          
TITLE    2 ANTARCTICA                                                           
COMPND    MOL_ID: 1;                                                            
COMPND   2 MOLECULE: LIPASE B;                                                  
COMPND   3 CHAIN: A;                                                            
COMPND   4 FRAGMENT: UNP RESIDUES 26-342;                                       
COMPND   5 SYNONYM: CALB;                                                       
COMPND   6 EC: 3.1.1.3;                                                         
COMPND   7 ENGINEERED: YES                                                      
SOURCE    MOL_ID: 1;                                                            
SOURCE   2 ORGANISM_SCIENTIFIC: CANDIDA ANTARCTICA;                             
SOURCE   3 ORGANISM_COMMON: YEAST;                                              
SOURCE   4 ORGANISM_TAXID: 34362;                                               
SOURCE   5 EXPRESSION_SYSTEM: ASPERGILLUS ORYZAE;                               
SOURCE   6 EXPRESSION_SYSTEM_TAXID: 5062                                        
KEYWDS    CAL-B, HEXAGONAL FORM, HYDROLASE                                      
EXPDTA    X-RAY DIFFRACTION                                                     
AUTHOR    P.STRZELCZYK,J.BLASZCZYK,G.BUJACZ                                     
REVDAT   1   13-JAN-16 4ZV7    0                                                
JRNL        AUTH   P.STRZELCZYK,G.D.BUJACZ,P.KIEBASINSKI,J.BASZCZYK             
JRNL        TITL   CRYSTAL AND MOLECULAR STRUCTURE OF HEXAGONAL FORM OF LIPASE  
JRNL        TITL 2 B FROM CANDIDA ANTARCTICA.                                   
JRNL        REF    ACTA BIOCHIM.POL.                          2015              
JRNL        REFN                   ISSN 0001-527X                               
JRNL        PMID   26716135                                                     
JRNL        DOI    10.18388/ABP.2015_1065                                       
REMARK   2                                                                      
REMARK   2 RESOLUTION.    2.00 ANGSTROMS.                                       
REMARK   3                                                                      
REMARK   3 REFINEMENT.                                                          
REMARK   3   PROGRAM     : REFMAC 5.8.0103                                      
REMARK   3   AUTHORS     : MURSHUDOV,VAGIN,DODSON                               
REMARK   3                                                                      
REMARK   3    REFINEMENT TARGET : MAXIMUM LIKELIHOOD                            
REMARK   3                                                                      
REMARK   3  DATA USED IN REFINEMENT.                                            
REMARK   3   RESOLUTION RANGE HIGH (ANGSTROMS) : 2.00                           
REMARK   3   RESOLUTION RANGE LOW  (ANGSTROMS) : 77.11                          
REMARK   3   DATA CUTOFF            (SIGMA(F)) : NULL                           
REMARK   3   COMPLETENESS FOR RANGE        (%) : 98.1                           
REMARK   3   NUMBER OF REFLECTIONS             : 20971                          
REMARK   3                                                                      
REMARK   3  FIT TO DATA USED IN REFINEMENT.                                     
REMARK   3   CROSS-VALIDATION METHOD          : THROUGHOUT                      
REMARK   3   FREE R VALUE TEST SET SELECTION  : RANDOM                          
REMARK   3   R VALUE     (WORKING + TEST SET) : 0.147                           
REMARK   3   R VALUE            (WORKING SET) : 0.144                           
REMARK   3   FREE R VALUE                     : 0.193                           
REMARK   3   FREE R VALUE TEST SET SIZE   (%) : 4.700                           
REMARK   3   FREE R VALUE TEST SET COUNT      : 1032                            
REMARK   3                                                                      
REMARK   3  FIT IN THE HIGHEST RESOLUTION BIN.                                  
REMARK   3   TOTAL NUMBER OF BINS USED           : 20                           
REMARK   3   BIN RESOLUTION RANGE HIGH       (A) : 2.00                         
REMARK   3   BIN RESOLUTION RANGE LOW        (A) : 2.05                         
REMARK   3   REFLECTION IN BIN     (WORKING SET) : 1418                         
REMARK   3   BIN COMPLETENESS (WORKING+TEST) (%) : 91.48                        
REMARK   3   BIN R VALUE           (WORKING SET) : 0.1750                       
REMARK   3   BIN FREE R VALUE SET COUNT          : 64                           
REMARK   3   BIN FREE R VALUE                    : 0.2480                       
REMARK   3                                                                      
REMARK   3  NUMBER OF NON-HYDROGEN ATOMS USED IN REFINEMENT.                    
REMARK   3   PROTEIN ATOMS            : 2324                                    
REMARK   3   NUCLEIC ACID ATOMS       : 0                                       
REMARK   3   HETEROGEN ATOMS          : 28                                      
REMARK   3   SOLVENT ATOMS            : 332                                     
REMARK   3                                                                      
REMARK   3  B VALUES.                                                           
REMARK   3   FROM WILSON PLOT           (A**2) : NULL                           
REMARK   3   MEAN B VALUE      (OVERALL, A**2) : 22.89                          
REMARK   3   OVERALL ANISOTROPIC B VALUE.                                       
REMARK   3    B11 (A**2) : 0.32000                                              
REMARK   3    B22 (A**2) : 0.32000                                              
REMARK   3    B33 (A**2) : -1.04000                                             
REMARK   3    B12 (A**2) : 0.16000                                              
REMARK   3    B13 (A**2) : 0.00000                                              
REMARK   3    B23 (A**2) : 0.00000                                              
REMARK   3                                                                      
REMARK   3  ESTIMATED OVERALL COORDINATE ERROR.                                 
REMARK   3   ESU BASED ON R VALUE                            (A): 0.153         
REMARK   3   ESU BASED ON FREE R VALUE                       (A): 0.142         
REMARK   3   ESU BASED ON MAXIMUM LIKELIHOOD                 (A): 0.097         
REMARK   3   ESU FOR B VALUES BASED ON MAXIMUM LIKELIHOOD (A**2): 6.698         
REMARK   3                                                                      
REMARK   3 CORRELATION COEFFICIENTS.                                            
REMARK   3   CORRELATION COEFFICIENT FO-FC      : 0.966                         
REMARK   3   CORRELATION COEFFICIENT FO-FC FREE : 0.940                         
REMARK   3                                                                      
REMARK   3  RMS DEVIATIONS FROM IDEAL VALUES        COUNT    RMS    WEIGHT      
REMARK   3   BOND LENGTHS REFINED ATOMS        (A):  2449 ; 0.020 ; 0.020       
REMARK   3   BOND LENGTHS OTHERS               (A):  2289 ; 0.002 ; 0.020       
REMARK   3   BOND ANGLES REFINED ATOMS   (DEGREES):  3371 ; 1.964 ; 1.983       
REMARK   3   BOND ANGLES OTHERS          (DEGREES):  5296 ; 1.136 ; 3.000       
REMARK   3   TORSION ANGLES, PERIOD 1    (DEGREES):   324 ; 6.744 ; 5.000       
REMARK   3   TORSION ANGLES, PERIOD 2    (DEGREES):    85 ;34.756 ;24.706       
REMARK   3   TORSION ANGLES, PERIOD 3    (DEGREES):   348 ;13.024 ;15.000       
REMARK   3   TORSION ANGLES, PERIOD 4    (DEGREES):    10 ;17.036 ;15.000       
REMARK   3   CHIRAL-CENTER RESTRAINTS       (A**3):   397 ; 0.119 ; 0.200       
REMARK   3   GENERAL PLANES REFINED ATOMS      (A):  2805 ; 0.010 ; 0.021       
REMARK   3   GENERAL PLANES OTHERS             (A):   517 ; 0.002 ; 0.020       
REMARK   3   NON-BONDED CONTACTS REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED CONTACTS OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   NON-BONDED TORSION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) REFINED ATOMS      (A):  NULL ;  NULL ;  NULL       
REMARK   3   H-BOND (X...Y) OTHERS             (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION REFINED ATOMS (A):  NULL ;  NULL ;  NULL       
REMARK   3   POTENTIAL METAL-ION OTHERS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW REFINED ATOMS        (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY VDW OTHERS               (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND REFINED ATOMS     (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY H-BOND OTHERS            (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION REFINED ATOMS  (A):  NULL ;  NULL ;  NULL       
REMARK   3   SYMMETRY METAL-ION OTHERS         (A):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  ISOTROPIC THERMAL FACTOR RESTRAINTS.     COUNT   RMS    WEIGHT      
REMARK   3   MAIN-CHAIN BOND REFINED ATOMS  (A**2):  1281 ; 1.000 ; 1.743       
REMARK   3   MAIN-CHAIN BOND OTHER ATOMS    (A**2):  1280 ; 0.990 ; 1.741       
REMARK   3   MAIN-CHAIN ANGLE REFINED ATOMS (A**2):  1604 ; 1.537 ; 2.607       
REMARK   3   MAIN-CHAIN ANGLE OTHER ATOMS   (A**2):  1605 ; 1.541 ; 2.608       
REMARK   3   SIDE-CHAIN BOND REFINED ATOMS  (A**2):  1168 ; 1.395 ; 1.910       
REMARK   3   SIDE-CHAIN BOND OTHER ATOMS    (A**2):  1169 ; 1.395 ; 1.913       
REMARK   3   SIDE-CHAIN ANGLE REFINED ATOMS (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SIDE-CHAIN ANGLE OTHER ATOMS   (A**2):  1766 ; 2.132 ; 2.817       
REMARK   3   LONG RANGE B REFINED ATOMS     (A**2):  3035 ; 5.510 ;16.203       
REMARK   3   LONG RANGE B OTHER ATOMS       (A**2):  3036 ; 5.509 ;16.217       
REMARK   3                                                                      
REMARK   3 ANISOTROPIC THERMAL FACTOR RESTRAINTS.    COUNT   RMS   WEIGHT       
REMARK   3   RIGID-BOND RESTRAINTS          (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; FREE ATOMS         (A**2):  NULL ;  NULL ;  NULL       
REMARK   3   SPHERICITY; BONDED ATOMS       (A**2):  NULL ;  NULL ;  NULL       
REMARK   3                                                                      
REMARK   3  NCS RESTRAINTS STATISTICS                                           
REMARK   3   NUMBER OF DIFFERENT NCS GROUPS : NULL                              
REMARK   3                                                                      
REMARK   3  TLS DETAILS                                                         
REMARK   3   NUMBER OF TLS GROUPS  : 1                                          
REMARK   3                                                                      
REMARK   3   TLS GROUP : 1                                                      
REMARK   3    NUMBER OF COMPONENTS GROUP : 1                                    
REMARK   3    COMPONENTS        C SSSEQI   TO  C SSSEQI                         
REMARK   3    RESIDUE RANGE :   A     1        A   317                          
REMARK   3    ORIGIN FOR THE GROUP (A):  25.1757  11.8976  16.3273              
REMARK   3    T TENSOR                                                          
REMARK   3      T11:   0.0489 T22:   0.0081                                     
REMARK   3      T33:   0.0248 T12:   0.0084                                     
REMARK   3      T13:   0.0203 T23:  -0.0042                                     
REMARK   3    L TENSOR                                                          
REMARK   3      L11:   0.5089 L22:   0.2068                                     
REMARK   3      L33:   0.3678 L12:  -0.0066                                     
REMARK   3      L13:   0.2814 L23:  -0.2130                                     
REMARK   3    S TENSOR                                                          
REMARK   3      S11:  -0.0121 S12:  -0.0414 S13:   0.0386                       
REMARK   3      S21:  -0.0734 S22:  -0.0298 S23:  -0.0256                       
REMARK   3      S31:   0.0683 S32:   0.0054 S33:   0.0419                       
REMARK   3                                                                      
REMARK   3  BULK SOLVENT MODELLING.                                             
REMARK   3   METHOD USED : BABINET MODEL WITH MASK                              
REMARK   3   PARAMETERS FOR MASK CALCULATION                                    
REMARK   3   VDW PROBE RADIUS   : 1.20                                          
REMARK   3   ION PROBE RADIUS   : 0.80                                          
REMARK   3   SHRINKAGE RADIUS   : 0.80                                          
REMARK   3                                                                      
REMARK   3  OTHER REFINEMENT REMARKS: HYDROGENS HAVE BEEN ADDED IN THE RIDING   
REMARK   3  POSITIONS                                                           
REMARK   4                                                                      
REMARK   4 4ZV7 COMPLIES WITH FORMAT V. 3.30, 13-JUL-11                         
REMARK 100                                                                      
REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 18-MAY-15.                  
REMARK 100 THE DEPOSITION ID IS D_1000209973.                                   
REMARK 200                                                                      
REMARK 200 EXPERIMENTAL DETAILS                                                 
REMARK 200  EXPERIMENT TYPE                : X-RAY DIFFRACTION                  
REMARK 200  DATE OF DATA COLLECTION        : 29-MAR-15                          
REMARK 200  TEMPERATURE           (KELVIN) : 100                                
REMARK 200  PH                             : 5.5                                
REMARK 200  NUMBER OF CRYSTALS USED        : NULL                               
REMARK 200                                                                      
REMARK 200  SYNCHROTRON              (Y/N) : N                                  
REMARK 200  RADIATION SOURCE               : SEALED TUBE                        
REMARK 200  BEAMLINE                       : NULL                               
REMARK 200  X-RAY GENERATOR MODEL          : RIGAKU                             
REMARK 200  MONOCHROMATIC OR LAUE    (M/L) : M                                  
REMARK 200  WAVELENGTH OR RANGE        (A) : 1.54                               
REMARK 200  MONOCHROMATOR                  : NULL                               
REMARK 200  OPTICS                         : NULL                               
REMARK 200                                                                      
REMARK 200  DETECTOR TYPE                  : CCD                                
REMARK 200  DETECTOR MANUFACTURER          : OXFORD TITAN CCD                   
REMARK 200  INTENSITY-INTEGRATION SOFTWARE : CRYSALISPRO                        
REMARK 200  DATA SCALING SOFTWARE          : AIMLESS                            
REMARK 200                                                                      
REMARK 200  NUMBER OF UNIQUE REFLECTIONS   : 22034                              
REMARK 200  RESOLUTION RANGE HIGH      (A) : 2.000                              
REMARK 200  RESOLUTION RANGE LOW       (A) : 77.110                             
REMARK 200  REJECTION CRITERIA  (SIGMA(I)) : NULL                               
REMARK 200                                                                      
REMARK 200 OVERALL.                                                             
REMARK 200  COMPLETENESS FOR RANGE     (%) : 98.1                               
REMARK 200  DATA REDUNDANCY                : 8.800                              
REMARK 200  R MERGE                    (I) : NULL                               
REMARK 200  R SYM                      (I) : NULL                               
REMARK 200   FOR THE DATA SET  : 24.5800                            
REMARK 200                                                                      
REMARK 200 IN THE HIGHEST RESOLUTION SHELL.                                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL                     
REMARK 200  HIGHEST RESOLUTION SHELL, RANGE LOW  (A) : NULL                     
REMARK 200  COMPLETENESS FOR SHELL     (%) : NULL                               
REMARK 200  DATA REDUNDANCY IN SHELL       : NULL                               
REMARK 200  R MERGE FOR SHELL          (I) : NULL                               
REMARK 200  R SYM FOR SHELL            (I) : NULL                               
REMARK 200   FOR SHELL         : NULL                               
REMARK 200                                                                      
REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH                              
REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT        
REMARK 200 SOFTWARE USED: PHASER                                                
REMARK 200 STARTING MODEL: 3W9B                                                 
REMARK 200                                                                      
REMARK 200 REMARK: NULL                                                         
REMARK 280                                                                      
REMARK 280 CRYSTAL                                                              
REMARK 280 SOLVENT CONTENT, VS   (%): 48.24                                     
REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 2.38                     
REMARK 280                                                                      
REMARK 280 CRYSTALLIZATION CONDITIONS: 24% POLYETHYLENE GLYCOL 3350, 0.1M       
REMARK 280  CITRIC ACID, AND 0.1M SODIUM ACETATE, PH 5.5, VAPOR DIFFUSION,      
REMARK 280  HANGING DROP, TEMPERATURE 294.15K                                   
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY                                            
REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 63 2 2                         
REMARK 290                                                                      
REMARK 290      SYMOP   SYMMETRY                                                
REMARK 290     NNNMMM   OPERATOR                                                
REMARK 290       1555   X,Y,Z                                                   
REMARK 290       2555   -Y,X-Y,Z                                                
REMARK 290       3555   -X+Y,-X,Z                                               
REMARK 290       4555   -X,-Y,Z+1/2                                             
REMARK 290       5555   Y,-X+Y,Z+1/2                                            
REMARK 290       6555   X-Y,X,Z+1/2                                             
REMARK 290       7555   Y,X,-Z                                                  
REMARK 290       8555   X-Y,-Y,-Z                                               
REMARK 290       9555   -X,-X+Y,-Z                                              
REMARK 290      10555   -Y,-X,-Z+1/2                                            
REMARK 290      11555   -X+Y,Y,-Z+1/2                                           
REMARK 290      12555   X,X-Y,-Z+1/2                                            
REMARK 290                                                                      
REMARK 290     WHERE NNN -> OPERATOR NUMBER                                     
REMARK 290           MMM -> TRANSLATION VECTOR                                  
REMARK 290                                                                      
REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS                            
REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM             
REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY                
REMARK 290 RELATED MOLECULES.                                                   
REMARK 290   SMTRY1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   2 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   2  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   2  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   3 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   3 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   3  0.000000  0.000000  1.000000        0.00000            
REMARK 290   SMTRY1   4 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   4  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   4  0.000000  0.000000  1.000000       68.62850            
REMARK 290   SMTRY1   5  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   5 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   5  0.000000  0.000000  1.000000       68.62850            
REMARK 290   SMTRY1   6  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   6  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   6  0.000000  0.000000  1.000000       68.62850            
REMARK 290   SMTRY1   7 -0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   7  0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   7  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   8  1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2   8  0.000000 -1.000000  0.000000        0.00000            
REMARK 290   SMTRY3   8  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1   9 -0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2   9 -0.866025  0.500000  0.000000        0.00000            
REMARK 290   SMTRY3   9  0.000000  0.000000 -1.000000        0.00000            
REMARK 290   SMTRY1  10  0.500000 -0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  10 -0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3  10  0.000000  0.000000 -1.000000       68.62850            
REMARK 290   SMTRY1  11 -1.000000  0.000000  0.000000        0.00000            
REMARK 290   SMTRY2  11  0.000000  1.000000  0.000000        0.00000            
REMARK 290   SMTRY3  11  0.000000  0.000000 -1.000000       68.62850            
REMARK 290   SMTRY1  12  0.500000  0.866025  0.000000        0.00000            
REMARK 290   SMTRY2  12  0.866025 -0.500000  0.000000        0.00000            
REMARK 290   SMTRY3  12  0.000000  0.000000 -1.000000       68.62850            
REMARK 290                                                                      
REMARK 290 REMARK: NULL                                                         
REMARK 300                                                                      
REMARK 300 BIOMOLECULE: 1                                                       
REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM                
REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN                  
REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON               
REMARK 300 BURIED SURFACE AREA.                                                 
REMARK 350                                                                      
REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN           
REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE                
REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS          
REMARK 350 GIVEN BELOW.  BOTH NON-CRYSTALLOGRAPHIC AND                          
REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN.                               
REMARK 350                                                                      
REMARK 350 BIOMOLECULE: 1                                                       
REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: MONOMERIC                         
REMARK 350 SOFTWARE DETERMINED QUATERNARY STRUCTURE: MONOMERIC                  
REMARK 350 SOFTWARE USED: PISA                                                  
REMARK 350 TOTAL BURIED SURFACE AREA: 350 ANGSTROM**2                           
REMARK 350 SURFACE AREA OF THE COMPLEX: 12320 ANGSTROM**2                       
REMARK 350 CHANGE IN SOLVENT FREE ENERGY: 4.0 KCAL/MOL                          
REMARK 350 APPLY THE FOLLOWING TO CHAINS: A                                     
REMARK 350   BIOMT1   1  1.000000  0.000000  0.000000        0.00000            
REMARK 350   BIOMT2   1  0.000000  1.000000  0.000000        0.00000            
REMARK 350   BIOMT3   1  0.000000  0.000000  1.000000        0.00000            
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT                     
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT.                            
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI           DISTANCE          
REMARK 500   OG1  THR A    21     O    HOH A   901              1.96            
REMARK 500   O    HOH A  1084     O    HOH A  1148              1.96            
REMARK 500   O    HOH A  1200     O    HOH A  1218              1.98            
REMARK 500   OD2  ASP A   265     O    HOH A   902              2.01            
REMARK 500   O    HOH A   901     O    HOH A  1036              2.11            
REMARK 500   ND2  ASN A    74     O5   NAG A   800              2.19            
REMARK 500   O    HOH A  1018     O    HOH A  1080              2.19            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: CLOSE CONTACTS                                             
REMARK 500                                                                      
REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC             
REMARK 500 SYMMETRY ARE IN CLOSE CONTACT.  AN ATOM LOCATED WITHIN 0.15          
REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A           
REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375             
REMARK 500 INSTEAD OF REMARK 500.  ATOMS WITH NON-BLANK ALTERNATE               
REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS.            
REMARK 500                                                                      
REMARK 500 DISTANCE CUTOFF:                                                     
REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS              
REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS                  
REMARK 500                                                                      
REMARK 500  ATM1  RES C  SSEQI   ATM2  RES C  SSEQI  SSYMOP   DISTANCE          
REMARK 500   O    HOH A  1127     O    HOH A  1213     7555     2.18            
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: COVALENT BOND ANGLES                                       
REMARK 500                                                                      
REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES              
REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE               
REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN               
REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                 
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1)              
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999                        
REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996                     
REMARK 500                                                                      
REMARK 500  M RES CSSEQI ATM1   ATM2   ATM3                                     
REMARK 500    ARG A 127   NE  -  CZ  -  NH1 ANGL. DEV. =   3.3 DEGREES          
REMARK 500    ARG A 127   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.6 DEGREES          
REMARK 500    ARG A 238   NE  -  CZ  -  NH1 ANGL. DEV. =   3.8 DEGREES          
REMARK 500    ARG A 238   NE  -  CZ  -  NH2 ANGL. DEV. =  -3.3 DEGREES          
REMARK 500    ARG A 249   NE  -  CZ  -  NH1 ANGL. DEV. =   3.2 DEGREES          
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 500                                                                      
REMARK 500 GEOMETRY AND STEREOCHEMISTRY                                         
REMARK 500 SUBTOPIC: TORSION ANGLES                                             
REMARK 500                                                                      
REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS:            
REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER;               
REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE).                             
REMARK 500                                                                      
REMARK 500 STANDARD TABLE:                                                      
REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2)                    
REMARK 500                                                                      
REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI-           
REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400            
REMARK 500                                                                      
REMARK 500  M RES CSSEQI        PSI       PHI                                   
REMARK 500    ASN A  51      -94.67   -151.24                                   
REMARK 500    ASP A  75      118.57    -30.58                                   
REMARK 500    SER A 105     -121.66     50.33                                   
REMARK 500    ASP A 134       64.54   -114.71                                   
REMARK 500    THR A 186       45.75    -96.13                                   
REMARK 500    ASP A 223     -159.48    -93.60                                   
REMARK 500    ALA A 305       34.39   -144.02                                   
REMARK 500                                                                      
REMARK 500 REMARK: NULL                                                         
REMARK 525                                                                      
REMARK 525 SOLVENT                                                              
REMARK 525                                                                      
REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT                    
REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST                  
REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT                 
REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE                       
REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER;                             
REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE                  
REMARK 525 NUMBER; I=INSERTION CODE):                                           
REMARK 525                                                                      
REMARK 525  M RES CSSEQI                                                        
REMARK 525    HOH A1231        DISTANCE =  6.50 ANGSTROMS                       
REMARK 525    HOH A1232        DISTANCE =  6.87 ANGSTROMS                       
REMARK 800                                                                      
REMARK 800 SITE                                                                 
REMARK 800 SITE_IDENTIFIER: AC1                                                 
REMARK 800 EVIDENCE_CODE: SOFTWARE                                              
REMARK 800 SITE_DESCRIPTION: binding site for Poly-Saccharide residues NAG A    
REMARK 800  800 through NAG A 801 bound to ASN A 74                             
REMARK 900                                                                      
REMARK 900 RELATED ENTRIES                                                      
REMARK 900 RELATED ID: 1TCA   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 1TCB   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 1TCC   RELATED DB: PDB                                   
REMARK 900 RELATED ID: 3W9B   RELATED DB: PDB                                   
DBREF  4ZV7 A    1   317  UNP    P41365   LIPB_CANAR      26    342             
SEQRES   1 A  317  LEU PRO SER GLY SER ASP PRO ALA PHE SER GLN PRO LYS          
SEQRES   2 A  317  SER VAL LEU ASP ALA GLY LEU THR CYS GLN GLY ALA SER          
SEQRES   3 A  317  PRO SER SER VAL SER LYS PRO ILE LEU LEU VAL PRO GLY          
SEQRES   4 A  317  THR GLY THR THR GLY PRO GLN SER PHE ASP SER ASN TRP          
SEQRES   5 A  317  ILE PRO LEU SER THR GLN LEU GLY TYR THR PRO CYS TRP          
SEQRES   6 A  317  ILE SER PRO PRO PRO PHE MET LEU ASN ASP THR GLN VAL          
SEQRES   7 A  317  ASN THR GLU TYR MET VAL ASN ALA ILE THR ALA LEU TYR          
SEQRES   8 A  317  ALA GLY SER GLY ASN ASN LYS LEU PRO VAL LEU THR TRP          
SEQRES   9 A  317  SER GLN GLY GLY LEU VAL ALA GLN TRP GLY LEU THR PHE          
SEQRES  10 A  317  PHE PRO SER ILE ARG SER LYS VAL ASP ARG LEU MET ALA          
SEQRES  11 A  317  PHE ALA PRO ASP TYR LYS GLY THR VAL LEU ALA GLY PRO          
SEQRES  12 A  317  LEU ASP ALA LEU ALA VAL SER ALA PRO SER VAL TRP GLN          
SEQRES  13 A  317  GLN THR THR GLY SER ALA LEU THR THR ALA LEU ARG ASN          
SEQRES  14 A  317  ALA GLY GLY LEU THR GLN ILE VAL PRO THR THR ASN LEU          
SEQRES  15 A  317  TYR SER ALA THR ASP GLU ILE VAL GLN PRO GLN VAL SER          
SEQRES  16 A  317  ASN SER PRO LEU ASP SER SER TYR LEU PHE ASN GLY LYS          
SEQRES  17 A  317  ASN VAL GLN ALA GLN ALA VAL CYS GLY PRO LEU PHE VAL          
SEQRES  18 A  317  ILE ASP HIS ALA GLY SER LEU THR SER GLN PHE SER TYR          
SEQRES  19 A  317  VAL VAL GLY ARG SER ALA LEU ARG SER THR THR GLY GLN          
SEQRES  20 A  317  ALA ARG SER ALA ASP TYR GLY ILE THR ASP CYS ASN PRO          
SEQRES  21 A  317  LEU PRO ALA ASN ASP LEU THR PRO GLU GLN LYS VAL ALA          
SEQRES  22 A  317  ALA ALA ALA LEU LEU ALA PRO ALA ALA ALA ALA ILE VAL          
SEQRES  23 A  317  ALA GLY PRO LYS GLN ASN CYS GLU PRO ASP LEU MET PRO          
SEQRES  24 A  317  TYR ALA ARG PRO PHE ALA VAL GLY LYS ARG THR CYS SER          
SEQRES  25 A  317  GLY ILE VAL THR PRO                                          
HET    NAG  A 800      14                                                       
HET    NAG  A 801      14                                                       
HETNAM     NAG N-ACETYL-D-GLUCOSAMINE                                           
FORMUL   2  NAG    2(C8 H15 N O6)                                               
FORMUL   3  HOH   *332(H2 O)                                                    
HELIX    1 AA1 PRO A   12  GLY A   19  1                                   8    
HELIX    2 AA2 THR A   43  ASP A   49  1                                   7    
HELIX    3 AA3 ASN A   51  LEU A   59  1                                   9    
HELIX    4 AA4 ASP A   75  SER A   94  1                                  20    
HELIX    5 AA5 SER A  105  PHE A  118  1                                  14    
HELIX    6 AA6 PRO A  119  ARG A  122  5                                   4    
HELIX    7 AA7 THR A  138  LEU A  140  5                                   3    
HELIX    8 AA8 ALA A  141  LEU A  147  1                                   7    
HELIX    9 AA9 ALA A  151  GLN A  157  1                                   7    
HELIX   10 AB1 SER A  161  ALA A  170  1                                  10    
HELIX   11 AB2 ALA A  212  GLY A  217  1                                   6    
HELIX   12 AB3 ALA A  225  SER A  230  1                                   6    
HELIX   13 AB4 SER A  230  SER A  243  1                                  14    
HELIX   14 AB5 ARG A  249  TYR A  253  5                                   5    
HELIX   15 AB6 GLY A  254  CYS A  258  5                                   5    
HELIX   16 AB7 THR A  267  ALA A  276  1                                  10    
HELIX   17 AB8 LEU A  277  GLY A  288  1                                  12    
HELIX   18 AB9 MET A  298  ALA A  305  5                                   8    
SHEET    1 AA1 7 LEU A  20  CYS A  22  0                                        
SHEET    2 AA1 7 THR A  62  ILE A  66 -1  O  TRP A  65   N  THR A  21           
SHEET    3 AA1 7 PRO A  33  VAL A  37  1  N  ILE A  34   O  CYS A  64           
SHEET    4 AA1 7 LEU A  99  TRP A 104  1  O  LEU A 102   N  LEU A  35           
SHEET    5 AA1 7 VAL A 125  PHE A 131  1  O  MET A 129   N  THR A 103           
SHEET    6 AA1 7 THR A 179  TYR A 183  1  O  THR A 180   N  ALA A 130           
SHEET    7 AA1 7 LYS A 208  GLN A 211  1  O  VAL A 210   N  ASN A 181           
SHEET    1 AA2 2 ARG A 309  THR A 310  0                                        
SHEET    2 AA2 2 GLY A 313  ILE A 314 -1  O  GLY A 313   N  THR A 310           
SSBOND   1 CYS A   22    CYS A   64                          1555   1555  2.10  
SSBOND   2 CYS A  216    CYS A  258                          1555   1555  2.04  
SSBOND   3 CYS A  293    CYS A  311                          1555   1555  2.04  
LINK         ND2 ASN A  74                 C1  NAG A 800     1555   1555  1.43  
LINK         O4  NAG A 800                 C1  NAG A 801     1555   1555  1.44  
CISPEP   1 PRO A   69    PRO A   70          0       -11.53                     
CISPEP   2 GLN A  191    PRO A  192          0         5.84                     
SITE     1 AC1  5 PRO A  70  ASN A  74  HOH A 958  HOH A1015                    
SITE     2 AC1  5 HOH A1053                                                     
CRYST1   89.034   89.034  137.257  90.00  90.00 120.00 P 63 2 2     12          
ORIGX1      1.000000  0.000000  0.000000        0.00000                         
ORIGX2      0.000000  1.000000  0.000000        0.00000                         
ORIGX3      0.000000  0.000000  1.000000        0.00000                         
SCALE1      0.011232  0.006485  0.000000        0.00000                         
SCALE2      0.000000  0.012969  0.000000        0.00000                         
SCALE3      0.000000  0.000000  0.007286        0.00000                         
TER    2354      PRO A 317                                                      
MASTER      397    0    2   18    9    0    2    6 2684    1   35   25          
END                                                                             

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Mail to: Nicolas Lenfant, Thierry Hotelier, Yves Bourne, Pascale Marchot and Arnaud Chatonnet.
Please cite: Lenfant 2013 Nucleic.Acids.Res. or Marchot Chatonnet 2012 Prot.Pept Lett.
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