📄 1poe.pdb
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HEADER HYDROLASE 07-SEP-92 1POE 1POE 2
COMPND PHOSPHOLIPASE A2 (E.C.3.1.1.4) COMPLEX WITH THE 1POE 3
COMPND 2 TRANSITION-STATE ANALOGUE 1POE 4
SOURCE HUMAN (HOMO SAPIENS) SYNOVIAL FLUID RECOMBINANT FORM 1POE 5
AUTHOR D.L.SCOTT,S.P.WHITE,P.B.SIGLER 1POE 6
REVDAT 1 31-OCT-93 1POE 0 1POE 7
JRNL AUTH D.L.SCOTT,S.P.WHITE,J.L.BROWNING,J.J.ROSA,M.H.GELB, 1POE 8
JRNL AUTH 2 P.B.SIGLER 1POE 9
JRNL TITL STRUCTURES OF FREE AND INHIBITED HUMAN SECRETORY 1POE 10
JRNL TITL 2 PHOSPHOLIPASE A2 FROM INFLAMMATORY EXUDATE 1POE 11
JRNL REF SCIENCE V. 254 1007 1991 1POE 12
JRNL REFN ASTM SCIEAS US ISSN 0036-8075 038 1POE 13
REMARK 1 1POE 14
REMARK 1 REFERENCE 1 1POE 15
REMARK 1 AUTH D.L.SCOTT,S.P.WHITE,Z.OTWINOWSKI,W.YUAN,M.H.GELB, 1POE 16
REMARK 1 AUTH 2 P.B.SIGLER 1POE 17
REMARK 1 TITL INTERFACIAL CATALYSIS: THE MECHANISM OF 1POE 18
REMARK 1 TITL 2 PHOSPHOLIPASE A2 1POE 19
REMARK 1 REF SCIENCE V. 250 1541 1990 1POE 20
REMARK 1 REFN ASTM SCIEAS US ISSN 0036-8075 038 1POE 21
REMARK 2 1POE 22
REMARK 2 RESOLUTION. 2.1 ANGSTROMS. 1POE 23
REMARK 3 1POE 24
REMARK 3 REFINEMENT. 1POE 25
REMARK 3 PROGRAM X-PLOR 1POE 26
REMARK 3 AUTHORS BRUNGER 1POE 27
REMARK 3 R VALUE 0.196 1POE 28
REMARK 3 RMSD BOND DISTANCES 0.016 ANGSTROMS 1POE 29
REMARK 3 RMSD BOND ANGLES 2.20 DEGREES 1POE 30
REMARK 4 1POE 31
REMARK 4 DIC8(2PH)PE = L-1-O-OCTYL-2-HEPTYLPHOSPHONYL-SN-GLYCERO-3 1POE 32
REMARK 4 PHOSPHOETHANOLAMINE. 1POE 33
SEQRES 1 A 124 ASN LEU VAL ASN PHE HIS ARG MET ILE LYS LEU THR THR 1POE 34
SEQRES 2 A 124 GLY LYS GLU ALA ALA LEU SER TYR GLY PHE TYR GLY CYS 1POE 35
SEQRES 3 A 124 HIS CYS GLY VAL GLY GLY ARG GLY SER PRO LYS ASP ALA 1POE 36
SEQRES 4 A 124 THR ASP ARG CYS CYS VAL THR HIS ASP CYS CYS TYR LYS 1POE 37
SEQRES 5 A 124 ARG LEU GLU LYS ARG GLY CYS GLY THR LYS PHE LEU SER 1POE 38
SEQRES 6 A 124 TYR LYS PHE SER ASN SER GLY SER ARG ILE THR CYS ALA 1POE 39
SEQRES 7 A 124 LYS GLN ASP SER CYS ARG SER GLN LEU CYS GLU CYS ASP 1POE 40
SEQRES 8 A 124 LYS ALA ALA ALA THR CYS PHE ALA ARG ASN LYS THR THR 1POE 41
SEQRES 9 A 124 TYR ASN LYS LYS TYR GLN TYR TYR SER ASN LYS HIS CYS 1POE 42
SEQRES 10 A 124 ARG GLY SER THR PRO ARG CYS 1POE 43
SEQRES 1 B 124 ASN LEU VAL ASN PHE HIS ARG MET ILE LYS LEU THR THR 1POE 44
SEQRES 2 B 124 GLY LYS GLU ALA ALA LEU SER TYR GLY PHE TYR GLY CYS 1POE 45
SEQRES 3 B 124 HIS CYS GLY VAL GLY GLY ARG GLY SER PRO LYS ASP ALA 1POE 46
SEQRES 4 B 124 THR ASP ARG CYS CYS VAL THR HIS ASP CYS CYS TYR LYS 1POE 47
SEQRES 5 B 124 ARG LEU GLU LYS ARG GLY CYS GLY THR LYS PHE LEU SER 1POE 48
SEQRES 6 B 124 TYR LYS PHE SER ASN SER GLY SER ARG ILE THR CYS ALA 1POE 49
SEQRES 7 B 124 LYS GLN ASP SER CYS ARG SER GLN LEU CYS GLU CYS ASP 1POE 50
SEQRES 8 B 124 LYS ALA ALA ALA THR CYS PHE ALA ARG ASN LYS THR THR 1POE 51
SEQRES 9 B 124 TYR ASN LYS LYS TYR GLN TYR TYR SER ASN LYS HIS CYS 1POE 52
SEQRES 10 B 124 ARG GLY SER THR PRO ARG CYS 1POE 53
HET CA 801 1 CALCIUM +2 COUNTER ION 1POE 54
HET CA 802 1 CALCIUM +2 COUNTER ION 1POE 55
HET CA 803 1 CALCIUM +2 COUNTER ION 1POE 56
HET CA 804 1 CALCIUM +2 COUNTER ION 1POE 57
HET GEL 930 31 DIC8(2PH)PE - SEE REMARK 4 1POE 58
HET GEL 935 31 DIC8(2PH)PE - SEE REMARK 4 1POE 59
FORMUL 3 CA 4(CA1) 1POE 60
FORMUL 4 GEL 2(C20 H41 N1 O8 P2) 1POE 61
FORMUL 5 HOH *314(H2 O1) 1POE 62
HELIX 1 1 ASN A 1 GLY A 14 1 1POE 63
HELIX 2 2 GLU A 16 TYR A 21 1 1POE 64
HELIX 3 3 ASP A 38 GLY A 58 1 1POE 65
HELIX 4 4 ASP A 81 LYS A 102 1 1POE 66
HELIX 5 5 ASN B 1 GLY B 14 1 1POE 67
HELIX 6 6 GLU B 16 TYR B 21 1 1POE 68
HELIX 7 7 ASP B 38 GLY B 58 1 1POE 69
HELIX 8 8 ASP B 81 LYS B 102 1 1POE 70
SSBOND 1 CYS A 28 CYS A 44 1POE 71
SSBOND 2 CYS A 43 CYS A 97 1POE 72
SSBOND 3 CYS A 49 CYS A 124 1POE 73
SSBOND 4 CYS A 50 CYS A 90 1POE 74
SSBOND 5 CYS A 59 CYS A 83 1POE 75
SSBOND 6 CYS A 77 CYS A 88 1POE 76
SSBOND 7 CYS B 26 CYS B 117 1POE 77
SSBOND 8 CYS B 28 CYS B 44 1POE 78
SSBOND 9 CYS B 43 CYS B 97 1POE 79
SSBOND 10 CYS B 49 CYS B 124 1POE 80
SSBOND 11 CYS B 50 CYS B 90 1POE 81
SSBOND 12 CYS B 59 CYS B 83 1POE 82
SSBOND 13 CYS B 77 CYS B 88 1POE 83
SITE 1 CA1 4 HIS A 27 GLY A 29 GLY A 31 ASP A 48 1POE 84
SITE 1 CA2 4 PHE A 23 GLY A 25 TYR A 112 ASN A 114 1POE 85
SITE 1 CA3 4 HIS B 27 GLY B 29 GLY B 31 ASP B 48 1POE 86
SITE 1 CA4 4 PHE B 23 GLY B 25 TYR B 112 ASN B 114 1POE 87
CRYST1 76.300 76.300 115.300 90.00 90.00 90.00 P 43 21 2 16 1POE 88
ORIGX1 1.000000 0.000000 0.000000 0.00000 1POE 89
ORIGX2 0.000000 1.000000 0.000000 0.00000 1POE 90
ORIGX3 0.000000 0.000000 1.000000 0.00000 1POE 91
SCALE1 0.013106 0.000000 0.000000 0.00000 1POE 92
SCALE2 0.000000 0.013106 0.000000 0.00000 1POE 93
SCALE3 0.000000 0.000000 0.008673 0.00000 1POE 94
ATOM 1 N ASN A 1 30.638 5.209 59.839 1.00 11.18 1POE 95
ATOM 2 CA ASN A 1 29.953 6.508 59.954 1.00 11.28 1POE 96
ATOM 3 C ASN A 1 28.452 6.207 59.894 1.00 11.24 1POE 97
ATOM 4 O ASN A 1 28.039 5.074 59.609 1.00 11.45 1POE 98
ATOM 5 CB ASN A 1 30.420 7.602 59.040 1.00 11.14 1POE 99
ATOM 6 CG ASN A 1 29.969 7.419 57.590 1.00 13.50 1POE 100
ATOM 7 OD1 ASN A 1 28.969 6.750 57.336 1.00 12.94 1POE 101
ATOM 8 ND2 ASN A 1 30.655 7.982 56.612 1.00 14.41 1POE 102
ATOM 9 N LEU A 2 27.675 7.217 60.189 1.00 11.46 1POE 103
ATOM 10 CA LEU A 2 26.214 7.090 60.311 1.00 11.69 1POE 104
ATOM 11 C LEU A 2 25.559 6.467 59.068 1.00 11.70 1POE 105
ATOM 12 O LEU A 2 24.601 5.688 59.171 1.00 11.83 1POE 106
ATOM 13 CB LEU A 2 25.606 8.453 60.600 1.00 13.43 1POE 107
ATOM 14 CG LEU A 2 26.108 9.026 61.929 1.00 15.73 1POE 108
ATOM 15 CD1 LEU A 2 26.004 10.549 62.002 1.00 19.08 1POE 109
ATOM 16 CD2 LEU A 2 25.338 8.496 63.142 1.00 15.73 1POE 110
ATOM 17 N VAL A 3 26.051 6.791 57.887 1.00 11.44 1POE 111
ATOM 18 CA VAL A 3 25.455 6.226 56.663 1.00 11.56 1POE 112
ATOM 19 C VAL A 3 25.840 4.738 56.552 1.00 11.34 1POE 113
ATOM 20 O VAL A 3 25.041 3.900 56.111 1.00 11.50 1POE 114
ATOM 21 CB VAL A 3 25.865 7.031 55.421 1.00 13.40 1POE 115
ATOM 22 CG1 VAL A 3 26.915 8.104 55.712 1.00 15.51 1POE 116
ATOM 23 CG2 VAL A 3 26.447 6.167 54.302 1.00 14.36 1POE 117
ATOM 24 N ASN A 4 27.061 4.420 56.965 1.00 10.96 1POE 118
ATOM 25 CA ASN A 4 27.538 3.022 56.968 1.00 10.82 1POE 119
ATOM 26 C ASN A 4 26.673 2.197 57.928 1.00 10.69 1POE 120
ATOM 27 O ASN A 4 26.212 1.096 57.591 1.00 10.65 1POE 121
ATOM 28 CB ASN A 4 28.987 2.922 57.464 1.00 7.98 1POE 122
ATOM 29 CG ASN A 4 29.994 3.708 56.624 1.00 8.71 1POE 123
ATOM 30 OD1 ASN A 4 30.901 4.327 57.178 1.00 8.31 1POE 124
ATOM 31 ND2 ASN A 4 29.894 3.722 55.308 1.00 7.92 1POE 125
ATOM 32 N PHE A 5 26.488 2.778 59.104 1.00 10.61 1POE 126
ATOM 33 CA PHE A 5 25.699 2.175 60.193 1.00 10.40 1POE 127
ATOM 34 C PHE A 5 24.230 2.047 59.769 1.00 10.51 1POE 128
ATOM 35 O PHE A 5 23.546 1.076 60.121 1.00 10.42 1POE 129
ATOM 36 CB PHE A 5 25.805 3.045 61.453 1.00 8.59 1POE 130
ATOM 37 CG PHE A 5 25.248 2.380 62.724 1.00 7.87 1POE 131
ATOM 38 CD1 PHE A 5 25.271 0.984 62.872 1.00 5.54 1POE 132
ATOM 39 CD2 PHE A 5 24.713 3.173 63.748 1.00 7.73 1POE 133
ATOM 40 CE1 PHE A 5 24.760 0.389 64.034 1.00 4.46 1POE 134
ATOM 41 CE2 PHE A 5 24.203 2.578 64.909 1.00 4.85 1POE 135
ATOM 42 CZ PHE A 5 24.225 1.187 65.052 1.00 4.70 1POE 136
ATOM 43 N HIS A 6 23.766 3.033 59.016 1.00 10.70 1POE 137
ATOM 44 CA HIS A 6 22.378 3.045 58.518 1.00 10.63 1POE 138
ATOM 45 C HIS A 6 22.143 1.830 57.622 1.00 10.65 1POE 139
ATOM 46 O HIS A 6 21.129 1.129 57.753 1.00 10.42 1POE 140
ATOM 47 CB HIS A 6 22.095 4.308 57.702 1.00 11.51 1POE 141
ATOM 48 CG HIS A 6 20.595 4.535 57.479 1.00 11.44 1POE 142
ATOM 49 ND1 HIS A 6 19.930 4.038 56.360 1.00 11.80 1POE 143
ATOM 50 CD2 HIS A 6 19.658 5.187 58.217 1.00 11.04 1POE 144
ATOM 51 CE1 HIS A 6 18.658 4.387 56.448 1.00 12.28 1POE 145
ATOM 52 NE2 HIS A 6 18.480 5.073 57.549 1.00 8.42 1POE 146
ATOM 53 N ARG A 7 23.105 1.633 56.740 1.00 10.83 1POE 147
ATOM 54 CA ARG A 7 23.104 0.525 55.775 1.00 11.17 1POE 148
ATOM 55 C ARG A 7 23.063 -0.819 56.509 1.00 11.31 1POE 149
ATOM 56 O ARG A 7 22.289 -1.719 56.153 1.00 11.39 1POE 150
ATOM 57 CB ARG A 7 24.384 0.568 54.931 1.00 17.80 1POE 151
ATOM 58 CG ARG A 7 24.197 1.254 53.575 1.00 22.58 1POE 152
ATOM 59 CD ARG A 7 25.209 0.788 52.522 1.00 23.45 1POE 153
ATOM 60 NE ARG A 7 26.547 0.528 53.079 1.00 26.35 1POE 154
ATOM 61 CZ ARG A 7 27.538 1.432 53.113 1.00 23.67 1POE 155
ATOM 62 NH1 ARG A 7 27.364 2.668 52.626 1.00 23.61 1POE 156
ATOM 63 NH2 ARG A 7 28.755 1.191 53.620 1.00 21.32 1POE 157
ATOM 64 N MET A 8 23.905 -0.899 57.518 1.00 11.51 1POE 158
ATOM 65 CA MET A 8 24.070 -2.103 58.348 1.00 11.52 1POE 159
ATOM 66 C MET A 8 22.751 -2.541 58.990 1.00 11.74 1POE 160
ATOM 67 O MET A 8 22.379 -3.722 58.942 1.00 11.95 1POE 161
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