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LongText Report for: 1ACJ-pdb

Name Class
1ACJ-pdb
HEADER    HYDROLASE(CARBOXYLIC ESTERASE)          18-AUG-93   1ACJ      1ACJ   2
COMPND    ACETYLCHOLINESTERASE (E.C.3.1.1.7) COMPLEXED WITH TACRINE     1ACJ   3
SOURCE    (TORPEDO CALIFORNICA)                                         1ACJ   4
AUTHOR    J.L.SUSSMAN,M.HAREL,I.SILMAN                                  1ACJ   5
REVDAT   1   31-AUG-94 1ACJ    0                                        1ACJ   6
JRNL        AUTH   M.HAREL,I.SCHALK,L.EHRET-SABATTIER,F.BOUET,          1ACJ   7
JRNL        AUTH 2 M.GOELDNER,C.HIRTH,P.AXELSEN,I.SILMAN,J.SUSSMAN      1ACJ   8
JRNL        TITL   QUATERNARY LIGAND BINDING TO AROMATIC RESIDUES IN    1ACJ   9
JRNL        TITL 2 THE ACTIVE-SITE GORGE OF ACETYLCHOLINESTERASE        1ACJ  10
JRNL        REF    PROC.NAT.ACAD.SCI.USA         V.  90  9031 1993      1ACJ  11
JRNL        REFN   ASTM PNASA6  US ISSN 0027-8424                 0040  1ACJ  12
REMARK   1                                                              1ACJ  13
REMARK   1 REFERENCE 1                                                  1ACJ  14
REMARK   1  AUTH   J.SUSSMAN,M.HAREL,F.FROLOW,C.OEFNER,A.GOLDMAN,       1ACJ  15
REMARK   1  AUTH 2 L.TOKER,I.SILMAN                                     1ACJ  16
REMARK   1  TITL   ATOMIC STRUCTURE OF ACETYLCHOLINESTERASE FROM        1ACJ  17
REMARK   1  TITL 2 TORPEDO CALIFORNICA:  A PROTOTYPIC                   1ACJ  18
REMARK   1  TITL 3 ACETYLCHOLINE-BINDING PROTEIN                        1ACJ  19
REMARK   1  REF    SCIENCE                       V. 253   872 1991      1ACJ  20
REMARK   1  REFN   ASTM SCIEAS  US ISSN 0036-8075                 0038  1ACJ  21
REMARK   2                                                              1ACJ  22
REMARK   2 RESOLUTION. 2.8  ANGSTROMS.                                  1ACJ  23
REMARK   3                                                              1ACJ  24
REMARK   3 REFINEMENT.                                                  1ACJ  25
REMARK   3   PROGRAM                    X-PLOR                          1ACJ  26
REMARK   3   AUTHORS                    BRUNGER                         1ACJ  27
REMARK   3   R VALUE                    0.195                           1ACJ  28
REMARK   3   RMSD BOND DISTANCES        0.025  ANGSTROMS                1ACJ  29
REMARK   3                                                              1ACJ  30
REMARK   3   NUMBER OF REFLECTIONS      23213                           1ACJ  31
REMARK   3   RESOLUTION RANGE       8.0 - 2.8  ANGSTROMS                1ACJ  32
REMARK   3   DATA CUTOFF                0.0    SIGMA(F)                 1ACJ  33
REMARK   3   PERCENT COMPLETION         92.3                            1ACJ  34
REMARK   3                                                              1ACJ  35
REMARK   3   NUMBER OF PROTEIN ATOMS                       4094         1ACJ  36
REMARK   3   NUMBER OF SOLVENT ATOMS                         82         1ACJ  37
REMARK   4                                                              1ACJ  38
REMARK   4 TACRINE (1,2,3,4-TETRAHYDRO-9-AMINOACRIDINE), AN             1ACJ  39
REMARK   4 ALZHEIMER'S DISEASE EXPERIMENTAL DRUG, WAS SOAKED INTO       1ACJ  40
REMARK   4 NATIVE CRYSTALS.                                             1ACJ  41
REMARK   5                                                              1ACJ  42
REMARK   5 THE STRUCTURE WAS REFINED STARTING FROM NATIVE COORDINATES   1ACJ  43
REMARK   5 USING X-PLOR.  82 WATER MOLECULES ARE INCLUDED.              1ACJ  44
REMARK   6                                                              1ACJ  45
REMARK   6 RESIDUES 1 - 3, 486 - 489, AND 536 - 537 ARE NOT SEEN IN     1ACJ  46
REMARK   6 THE ELECTRON DENSITY MAP AND NO COORDINATES ARE SUPPLIED     1ACJ  47
REMARK   6 FOR THEM.                                                    1ACJ  48
REMARK   7                                                              1ACJ  49
REMARK   7 THE FOLLOWING RESIDUES HAVE MISSING SIDE CHAIN ATOMS:  19,   1ACJ  50
REMARK   7 26, 42, 46, 74, 88, 89, 107, 162, 163, 253, 257, 260, 261,   1ACJ  51
REMARK   7 268, 270, 284, 286, 299, 310, 325, 344, 350, 353, 365, 382,  1ACJ  52
REMARK   7 413, 434, 455, 461, 478, 484, 498, 499, 508, 511, 515, 526   1ACJ  53
REMARK   7 AND 533.                                                     1ACJ  54
REMARK   8                                                              1ACJ  55
REMARK   8 CROSS REFERENCE TO SEQUENCE DATABASE                         1ACJ  56
REMARK   8 SWISS-PROT ENTRY NAME                                        1ACJ  57
REMARK   8    ACES_TORCA                                                1ACJ  58
SEQRES   1    537  ASP ASP HIS SER GLU LEU LEU VAL ASN THR LYS SER GLY  1ACJ  59
SEQRES   2    537  LYS VAL MET GLY THR ARG VAL PRO VAL LEU SER SER HIS  1ACJ  60
SEQRES   3    537  ILE SER ALA PHE LEU GLY ILE PRO PHE ALA GLU PRO PRO  1ACJ  61
SEQRES   4    537  VAL GLY ASN MET ARG PHE ARG ARG PRO GLU PRO LYS LYS  1ACJ  62
SEQRES   5    537  PRO TRP SER GLY VAL TRP ASN ALA SER THR TYR PRO ASN  1ACJ  63
SEQRES   6    537  ASN CYS GLN GLN TYR VAL ASP GLU GLN PHE PRO GLY PHE  1ACJ  64
SEQRES   7    537  SER GLY SER GLU MET TRP ASN PRO ASN ARG GLU MET SER  1ACJ  65
SEQRES   8    537  GLU ASP CYS LEU TYR LEU ASN ILE TRP VAL PRO SER PRO  1ACJ  66
SEQRES   9    537  ARG PRO LYS SER THR THR VAL MET VAL TRP ILE TYR GLY  1ACJ  67
SEQRES  10    537  GLY GLY PHE TYR SER GLY SER SER THR LEU ASP VAL TYR  1ACJ  68
SEQRES  11    537  ASN GLY LYS TYR LEU ALA TYR THR GLU GLU VAL VAL LEU  1ACJ  69
SEQRES  12    537  VAL SER LEU SER TYR ARG VAL GLY ALA PHE GLY PHE LEU  1ACJ  70
SEQRES  13    537  ALA LEU HIS GLY SER GLN GLU ALA PRO GLY ASN VAL GLY  1ACJ  71
SEQRES  14    537  LEU LEU ASP GLN ARG MET ALA LEU GLN TRP VAL HIS ASP  1ACJ  72
SEQRES  15    537  ASN ILE GLN PHE PHE GLY GLY ASP PRO LYS THR VAL THR  1ACJ  73
SEQRES  16    537  ILE PHE GLY GLU SER ALA GLY GLY ALA SER VAL GLY MET  1ACJ  74
SEQRES  17    537  HIS ILE LEU SER PRO GLY SER ARG ASP LEU PHE ARG ARG  1ACJ  75
SEQRES  18    537  ALA ILE LEU GLN SER GLY SER PRO ASN CYS PRO TRP ALA  1ACJ  76
SEQRES  19    537  SER VAL SER VAL ALA GLU GLY ARG ARG ARG ALA VAL GLU  1ACJ  77
SEQRES  20    537  LEU GLY ARG ASN LEU ASN CYS ASN LEU ASN SER ASP GLU  1ACJ  78
SEQRES  21    537  GLU LEU ILE HIS CYS LEU ARG GLU LYS LYS PRO GLN GLU  1ACJ  79
SEQRES  22    537  LEU ILE ASP VAL GLU TRP ASN VAL LEU PRO PHE ASP SER  1ACJ  80
SEQRES  23    537  ILE PHE ARG PHE SER PHE VAL PRO VAL ILE ASP GLY GLU  1ACJ  81
SEQRES  24    537  PHE PHE PRO THR SER LEU GLU SER MET LEU ASN SER GLY  1ACJ  82
SEQRES  25    537  ASN PHE LYS LYS THR GLN ILE LEU LEU GLY VAL ASN LYS  1ACJ  83
SEQRES  26    537  ASP GLU GLY SER PHE PHE LEU LEU TYR GLY ALA PRO GLY  1ACJ  84
SEQRES  27    537  PHE SER LYS ASP SER GLU SER LYS ILE SER ARG GLU ASP  1ACJ  85
SEQRES  28    537  PHE MET SER GLY VAL LYS LEU SER VAL PRO HIS ALA ASN  1ACJ  86
SEQRES  29    537  ASP LEU GLY LEU ASP ALA VAL THR LEU GLN TYR THR ASP  1ACJ  87
SEQRES  30    537  TRP MET ASP ASP ASN ASN GLY ILE LYS ASN ARG ASP GLY  1ACJ  88
SEQRES  31    537  LEU ASP ASP ILE VAL GLY ASP HIS ASN VAL ILE CYS PRO  1ACJ  89
SEQRES  32    537  LEU MET HIS PHE VAL ASN LYS TYR THR LYS PHE GLY ASN  1ACJ  90
SEQRES  33    537  GLY THR TYR LEU TYR PHE PHE ASN HIS ARG ALA SER ASN  1ACJ  91
SEQRES  34    537  LEU VAL TRP PRO GLU TRP MET GLY VAL ILE HIS GLY TYR  1ACJ  92
SEQRES  35    537  GLU ILE GLU PHE VAL PHE GLY LEU PRO LEU VAL LYS GLU  1ACJ  93
SEQRES  36    537  LEU ASN TYR THR ALA GLU GLU GLU ALA LEU SER ARG ARG  1ACJ  94
SEQRES  37    537  ILE MET HIS TYR TRP ALA THR PHE ALA LYS THR GLY ASN  1ACJ  95
SEQRES  38    537  PRO ASN GLU PRO HIS SER GLN GLU SER LYS TRP PRO LEU  1ACJ  96
SEQRES  39    537  PHE THR THR LYS GLU GLN LYS PHE ILE ASP LEU ASN THR  1ACJ  97
SEQRES  40    537  GLU PRO MET LYS VAL HIS GLN ARG LEU ARG VAL GLN MET  1ACJ  98
SEQRES  41    537  CYS VAL PHE TRP ASN GLN PHE LEU PRO LYS LEU LEU ASN  1ACJ  99
SEQRES  42    537  ALA THR GLU THR                                      1ACJ 100
FTNOTE   1                                                              1ACJ 101
FTNOTE   1 CIS PROLINE - PRO     104                                    1ACJ 102
FTNOTE   2                                                              1ACJ 103
FTNOTE   2 RESIDUE THA 999 IS BOUND NON-COVALENTLY IN THE ACTIVE SITE.  1ACJ 104
HET    THA    999      15     TACRINE                                   1ACJ 105
FORMUL   2  THA    C13 H14 N2                                           1ACJ 106
FORMUL   3  HOH   *82(H2 O1)                                            1ACJ 107
HELIX    1  H1 SER     79  ASN     85  1                                1ACJ 108
HELIX    2  H2 GLY    132  GLU    139  1                                1ACJ 109
HELIX    3  H3 VAL    168  ASN    183  1                                1ACJ 110
HELIX    4  H4 SER    200  LEU    211  1                                1ACJ 111
HELIX    5  H5 VAL    238  LEU    252  1                                1ACJ 112
HELIX    6  H6 ASP    259  GLU    268  1                                1ACJ 113
HELIX    7  H7 PRO    271  GLU    278  1                                1ACJ 114
HELIX    8  H8 LEU    305  SER    311  1                                1ACJ 115
HELIX    9  H9 SER    329  GLY    335  1                                1ACJ 116
HELIX   10 H10 ARG    349  VAL    360  1                                1ACJ 117
HELIX   11 H11 ASP    365  THR    376  1                                1ACJ 118
HELIX   12 H12 GLY    384  TYR    411  1                                1ACJ 119
HELIX   13 H13 GLU    443  PHE    448  1                                1ACJ 120
HELIX   14 H14 ALA    460  THR    479  1                                1ACJ 121
HELIX   15 H15 VAL    518  ALA    534  1                                1ACJ 122
SHEET    1  S112 LEU     6  THR    10  0                                1ACJ 123
SHEET    2  S112 GLY    13  MET    16 -1                                1ACJ 124
SHEET    3  S112 THR    18  PRO    21 -1                                1ACJ 125
SHEET    4  S112 HIS    26  PRO    34 -1                                1ACJ 126
SHEET    5  S112 VAL    57  ALA    60 -1                                1ACJ 127
SHEET    6  S112 TYR    96  PRO   102 -1                                1ACJ 128
SHEET    7  S112 VAL   142  SER   147 -1                                1ACJ 129
SHEET    8  S112 THR   109  TYR   116  1                                1ACJ 130
SHEET    9  S112 THR   193  GLU   199  1                                1ACJ 131
SHEET   10  S112 ARG   220  SER   226  1                                1ACJ 132
SHEET   11  S112 GLN   318  TYR   334  1                                1ACJ 133
SHEET   12  S112 GLY   417  PHE   423  1                                1ACJ 134
SHEET    1  S2 2 PHE   502  LEU   505  0                                1ACJ 135
SHEET    2  S2 2 MET   510  GLN   514 -1                                1ACJ 136
SSBOND   1 CYS     67    CYS     94                                     1ACJ 137
SSBOND   2 CYS    254    CYS    265                                     1ACJ 138
SSBOND   3 CYS    402    CYS    521                                     1ACJ 139
SITE     1 THA  4 SER   200  HIS   440  GLU   327  THA   999            1ACJ 140
CRYST1  113.700  113.700  138.100  90.00  90.00 120.00 P 31 2 1      6  1ACJ 141
ORIGX1      1.000000  0.000000  0.000000        0.00000                 1ACJ 142
ORIGX2      0.000000  1.000000  0.000000        0.00000                 1ACJ 143
ORIGX3      0.000000  0.000000  1.000000        0.00000                 1ACJ 144
SCALE1      0.008795  0.005078  0.000000        0.00000                 1ACJ 145
SCALE2      0.000000  0.010156  0.000000        0.00000                 1ACJ 146
SCALE3      0.000000  0.000000  0.007241        0.00000                 1ACJ 147

Send your questions or comments to :
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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