LongText Report for: 4TGL-pdb
| 4TGL-pdb | HEADER HYDROLASE(CARBOXYLIC ESTERASE) 29-JUL-91 4TGL 4TGL 2
COMPND TRIACYLGLYCEROL ACYLHYDROLASE (E.C.3.1.1.3) COMPLEX WITH 4TGL 3
COMPND 2 DIETHYLPHOSOPHATE 4TGL 4
SOURCE (RHIZOMUCOR $MIEHEI) 4TGL 5
AUTHOR U.DEREWENDA,A.M.BRZOZOWSKI,D.LAWSON,Z.S.DEREWENDA 4TGL 6
REVDAT 1 15-JUL-93 4TGL 0 4TGL 7
JRNL AUTH U.DEREWENDA,A.M.BRZOZOWSKI,D.M.LAWSON,Z.S.DEREWENDA 4TGL 8
JRNL TITL CATALYSIS AT THE INTERFACE: THE ANATOMY OF A 4TGL 9
JRNL TITL 2 CONFORMATIONAL CHANGE IN A TRIGLYCERIDE LIPASE 4TGL 10
JRNL REF BIOCHEMISTRY V. 31 1532 1992 4TGL 11
JRNL REFN ASTM BICHAW US ISSN 0006-2960 033 4TGL 12
REMARK 1 4TGL 13
REMARK 1 REFERENCE 1 4TGL 14
REMARK 1 AUTH A.M.BRZOZOWSKI,Z.S.DEREWENDA,E.J.DODSON,G.G.DODSON 4TGL 15
REMARK 1 AUTH 2 J.P.TURKENBURG 4TGL 16
REMARK 1 TITL STRUCTURE AND MOLECULAR REFINEMENT OF RHIZOMUCOR 4TGL 17
REMARK 1 TITL 2 MIEHEI TRIACYLGLYCERIDE LIPASE: A CASE STUDY OF THE 4TGL 18
REMARK 1 TITL 3 USE OF SIMULATED ANNEALING IN PARTIAL MODEL 4TGL 19
REMARK 1 TITL 4 REFINEMENT 4TGL 20
REMARK 1 REF TO BE PUBLISHED 4TGL 21
REMARK 1 REFN ASTM 353 4TGL 22
REMARK 1 REFERENCE 2 4TGL 23
REMARK 1 AUTH Z.S.DEREWENDA,U.DEREWENDA,G.G.DODSON 4TGL 24
REMARK 1 TITL THE CRYSTAL AND MOLECULAR STRUCTURE OF THE 4TGL 25
REMARK 1 TITL 2 RHIZOMUCOR MIEHEI TRIACYLGLYCERIDE LIPASE AT 4TGL 26
REMARK 1 TITL 3 1.9 ANGSTROMS RESOLUTION 4TGL 27
REMARK 1 REF J.MOL.BIOL. V. 227 818 1992 4TGL 28
REMARK 1 REFN ASTM JMOBAK UK ISSN 0022-2836 070 4TGL 29
REMARK 1 REFERENCE 3 4TGL 30
REMARK 1 AUTH L.BRADY,A.M.BRZOZOWSKI,Z.S.DEREWENDA,E.DODSON, 4TGL 31
REMARK 1 AUTH 2 G.DODSON,S.TOLLEY,J.P.TURKENBURG,L.CHRISTIANSEN, 4TGL 32
REMARK 1 AUTH 3 B.HUGE-*JENSEN,L.NORSKOV,L.THIM,U.MENGE 4TGL 33
REMARK 1 TITL A SERINE PROTEASE TRIAD FORMS THE CATALYTIC CENTRE 4TGL 34
REMARK 1 TITL 2 OF A TRIACYLGLYCEROL LIPASE 4TGL 35
REMARK 1 REF NATURE V. 343 767 1990 4TGL 36
REMARK 1 REFN ASTM NATUAS UK ISSN 0028-0836 006 4TGL 37
REMARK 2 4TGL 38
REMARK 2 RESOLUTION. 2.6 ANGSTROMS. 4TGL 39
REMARK 3 4TGL 40
REMARK 3 REFINEMENT. BY THE RESTRAINED LEAST-SQUARES PROCEDURE OF J. 4TGL 41
REMARK 3 KONNERT AND W. HENDRICKSON (PROGRAM *PROLSQ*). THE R 4TGL 42
REMARK 3 VALUE IS 0.129 FOR DATA OVER 2 SIGMA IN THE RESOLUTION RAN 4TGL 43
REMARK 3 7.5 TO 1.9 ANGSTROMS. THE RMS FOR BOND LENGTHS IS 0.015A, 4TGL 44
REMARK 3 FOR PLANAR BONDS 2.3 DEGREES. 4TGL 45
REMARK 3 4TGL 46
REMARK 3 RMS DEVIATIONS FROM IDEAL VALUES (THE VALUES OF 4TGL 47
REMARK 3 SIGMA, IN PARENTHESES, ARE THE INPUT ESTIMATED 4TGL 48
REMARK 3 STANDARD DEVIATIONS THAT DETERMINE THE RELATIVE 4TGL 49
REMARK 3 WEIGHTS OF THE CORRESPONDING RESTRAINTS) 4TGL 50
REMARK 3 DISTANCE RESTRAINTS (ANGSTROMS) 4TGL 51
REMARK 3 BOND DISTANCE 0.019(0.020) 4TGL 52
REMARK 3 ANGLE DISTANCE 0.069(0.040) 4TGL 53
REMARK 3 PLANAR 1-4 DISTANCE 0.087(0.060) 4TGL 54
REMARK 3 PLANE RESTRAINT (ANGSTROMS) 0.015(0.020) 4TGL 55
REMARK 3 CHIRAL-CENTER RESTRAINT (ANGSTROMS**3) 0.159(0.120) 4TGL 56
REMARK 3 NON-BONDED CONTACT RESTRAINTS (ANGSTROMS) 4TGL 57
REMARK 3 SINGLE TORSION CONTACT 0.234(0.500) 4TGL 58
REMARK 3 MULTIPLE TORSION CONTACT 0.325(0.500) 4TGL 59
REMARK 3 CONFORMATIONAL TORSION ANGLE RESTRAINT (DEGREES) 4TGL 60
REMARK 3 PLANAR (OMEGA) 2.63(3.0) 4TGL 61
REMARK 3 STAGGERED 23.77(5.0) 4TGL 62
REMARK 3 ORTHONORMAL 33.70(15.0) 4TGL 63
REMARK 3 ISOTROPIC THERMAL FACTOR RESTRAINTS (ANGSTROMS**2) 4TGL 64
REMARK 3 MAIN-CHAIN BOND 0.79(1.000) 4TGL 65
REMARK 3 MAIN-CHAIN ANGLE 1.36(1.500) 4TGL 66
REMARK 3 SIDE-CHAIN BOND 1.60(1.500) 4TGL 67
REMARK 3 SIDE-CHAIN ANGLE 2.57(2.000) 4TGL 68
REMARK 4 4TGL 69
REMARK 4 THE FIRST FOUR RESIDUES OF THE ENZYME WERE NOT LOCATED. 4TGL 70
REMARK 4 THERE ARE 269 RESIDUES, IN TOTAL, IN A SINGLE CHAIN. 4TGL 71
REMARK 5 4TGL 72
REMARK 5 RESIDUE 156 IN THIS ENTRY IS ASP AS IDENTIFIED BY ELECTRON 4TGL 73
REMARK 5 DENSITY. IN THE CDNA SEQUENCE IT WAS INCORRECTLY ASSIGNED 4TGL 74
REMARK 5 AS GLY. 4TGL 75
REMARK 6 4TGL 76
REMARK 6 SITE "CAT" IS THE CATALYTIC SITE. 4TGL 77
REMARK 7 4TGL 78
REMARK 7 THERE ARE SOME ERRORS IN THE SEQUENCE DUE TO UNCERTAINTY IN 4TGL 79
REMARK 7 THE ORIENTATION OF SIDE CHAINS. THESE DIFFERENCES ARE 4TGL 80
REMARK 7 MINOR AND IN NO WAY COMPROMISE THE OVERALL QUALITY OF THE 4TGL 81
REMARK 7 STRUCTURE OR THE SUITABILITY FOR MODELING OR MOLECULAR 4TGL 82
REMARK 7 REPLACEMENT. 4TGL 83
REMARK 7 4TGL 84
REMARK 7 SEQUENCE ADVISORY NOTICE: 4TGL 85
REMARK 7 DIFFERENCE BETWEEN PIR AND PDB SEQUENCE. 4TGL 86
REMARK 7 4TGL 87
REMARK 7 PIR ENTRY NAME: A34959 4TGL 88
REMARK 7 4TGL 89
REMARK 7 PIR RESIDUE PDB SEQRES 4TGL 90
REMARK 7 NAME NUMBER NAME CHAIN SEQ/INSERT CODE 4TGL 91
REMARK 7 ASP 181 ASN 181 4TGL 92
REMARK 7 GLU 220 SER 220 4TGL 93
SEQRES 1 269 SER ILE ASN GLY GLY ILE ARG ALA ALA THR SER GLN GLU 4TGL 94
SEQRES 2 269 ILE ASN GLU LEU THR TYR TYR THR THR LEU SER ALA ASN 4TGL 95
SEQRES 3 269 SER TYR CYS ARG THR VAL ILE PRO GLY ALA THR TRP ASP 4TGL 96
SEQRES 4 269 CYS ILE HIS CYS ASP ALA THR GLU ASP LEU LYS ILE ILE 4TGL 97
SEQRES 5 269 LYS THR TRP SER THR LEU ILE TYR ASP THR ASN ALA MET 4TGL 98
SEQRES 6 269 VAL ALA ARG GLY ASP SER GLU LYS THR ILE TYR ILE VAL 4TGL 99
SEQRES 7 269 PHE ARG GLY SER SER SER ILE ARG ASN TRP ILE ALA ASP 4TGL 100
SEQRES 8 269 LEU THR PHE VAL PRO VAL SER TYR PRO PRO VAL SER GLY 4TGL 101
SEQRES 9 269 THR LYS VAL HIS LYS GLY PHE LEU ASP SER TYR GLY GLU 4TGL 102
SEQRES 10 269 VAL GLN ASN GLU LEU VAL ALA THR VAL LEU ASP GLN PHE 4TGL 103
SEQRES 11 269 LYS GLN TYR PRO SER TYR LYS VAL ALA VAL THR GLY HIS 4TGL 104
SEQRES 12 269 SER LEU GLY GLY ALA THR ALA LEU LEU CYS ALA LEU ASP 4TGL 105
SEQRES 13 269 LEU TYR GLN ARG GLU GLU GLY LEU SER SER SER ASN LEU 4TGL 106
SEQRES 14 269 PHE LEU TYR THR GLN GLY GLN PRO ARG VAL GLY ASN PRO 4TGL 107
SEQRES 15 269 ALA PHE ALA ASN TYR VAL VAL SER THR GLY ILE PRO TYR 4TGL 108
SEQRES 16 269 ARG ARG THR VAL ASN GLU ARG ASP ILE VAL PRO HIS LEU 4TGL 109
SEQRES 17 269 PRO PRO ALA ALA PHE GLY PHE LEU HIS ALA GLY SER GLU 4TGL 110
SEQRES 18 269 TYR TRP ILE THR ASP ASN SER PRO GLU THR VAL GLN VAL 4TGL 111
SEQRES 19 269 CYS THR SER ASP LEU GLU THR SER ASP CYS SER ASN SER 4TGL 112
SEQRES 20 269 ILE VAL PRO PHE THR SER VAL LEU ASP HIS LEU SER TYR 4TGL 113
SEQRES 21 269 PHE GLY ILE ASN THR GLY LEU CYS THR 4TGL 114
FTNOTE 1 4TGL 115
FTNOTE 1 RESIDUES PRO 34, PRO 209, PRO 229, AND PRO 250 ARE CIS 4TGL 116
FTNOTE 1 PROLINES. 4TGL 117
HET DEP B 200 8 DIETHYLPHOSPHATE 4TGL 118
FORMUL 2 DEP C4 H10 O3 P1 4TGL 119
FORMUL 3 HOH *238(H2 O1) 4TGL 120
SSBOND 1 CYS 29 CYS 268 4TGL 121
SSBOND 2 CYS 40 CYS 43 4TGL 122
SSBOND 3 CYS 235 CYS 244 4TGL 123
SITE 1 CAT 3 SER 144 ASP 203 HIS 257 4TGL 124
CRYST1 48.300 93.900 122.100 90.00 90.00 90.00 C 2 2 21 8 4TGL 125
ORIGX1 1.000000 0.000000 0.000000 0.00000 4TGL 126
ORIGX2 0.000000 1.000000 0.000000 0.00000 4TGL 127
ORIGX3 0.000000 0.000000 1.000000 0.00000 4TGL 128
SCALE1 0.020704 0.000000 0.000000 0.00000 4TGL 129
SCALE2 0.000000 0.010650 0.000000 0.00000 4TGL 130
SCALE3 0.000000 0.000000 0.008190 0.00000 4TGL 131
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