Binding Site Information of Target
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T76369 | Target Info | |||
| Target Name | Liver carboxylesterase (CES1) | ||||
| Synonyms | Serine esterase 1; Monocyte/macrophage serine esterase; Human carboxylesterase 1; HMSE; HCE1; CES1; Brain carboxylesterase hBr1; Acyl coenzyme A:cholesterol acyltransferase | ||||
| Target Type | Successful Target | ||||
| Gene Name | CES1 | ||||
| Biochemical Class | Carboxylic ester hydrolase | ||||
| UniProt ID | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: Tacrine | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Liver Carboxylesterase in complex with tacrine | PDB:1MX1 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
SSPPVVDTVH
1030 GKVLGKFVSL1040 EGFAQPVAIF1050 LGIPFAKPPL1060 GPLRFTPPQP1070 AEPWSFVKNA 1080 TSYPPMCTQD1090 PKAGQLLSEL1100 FTNRKENIPL1110 KLSEDCLYLN1120 IYTPADLTKK 1130 NRLPVMVWIH1140 GGGLMVGAAS1150 TYDGLALAAH1160 ENVVVVTIQY1170 RLGIWGFFST 1180 GDEHSRGNWG1190 HLDQVAALRW1200 VQDNIASFGG1210 NPGSVTIFGE1220 SAGGESVSVL 1230 VLSPLAKNLF1240 HRAISESGVA1250 LTSVLVKKGD1260 VKPLAEQIAI1270 TAGCKTTTSA 1280 VMVHCLRQKT1290 EEELLETTLK1300 MKFLSLDLQG1310 DPRESQPLLG1320 TVIDGMLLLK 1330 TPEELQAERN1340 FHTVPYMVGI1350 NKQEFGWLIP1360 MLMSYPLSEG1371 QLDQKTAMSL 1381 LWKSYPLVCI1391 AKELIPEATE1401 KYLGGTDDTV1411 KKKDLFLDLI1421 ADVMFGVPSV 1431 IVARNHRDAG1441 APTYMYEFQY1451 RPSFSSDMKP1461 KTVIGDHGDE1471 LFSVFGAPFL 1481 KEGASEEEIR1491 LSKMVMKFWA1501 NFARNGNPNG1511 EGLPHWPEYN1521 QKEGYLQIGA 1531 NTQAAQKLKD1541 KEVAFWTNLF1551 AK
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LEU1097
3.384
PHE1101
3.532
GLY1141
4.634
GLY1142
3.815
GLY1143
4.042
GLU1220
4.561
SER1221
2.855
ALA1222
4.771
THR1252
4.892
VAL1254
3.694
|
|||||
| Ligand Name: Cholic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human carboxylesterase in complex with cholate and palmitate | PDB:2DQY | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [2] |
| PDB Sequence |
SSPPVVDTVH
1030 GKVLGKFVSL1040 EGFAQPVAIF1050 LGIPFAKPPL1060 GPLRFTPPQP1070 AEPWSFVKNA 1080 TSYPPMCTQD1090 PKAGQLLSEL1100 FTNRKENIPL1110 KLSEDCLYLN1120 IYTPADLTKK 1130 NRLPVMVWIH1140 GGGLMVGAAS1150 TYDGLALAAH1160 ENVVVVTIQY1170 RLGIWGFFST 1180 GDEHSRGNWG1190 HLDQVAALRW1200 VQDNIASFGG1210 NPGSVTIFGE1220 SAGGESVSVL 1230 VLSPLAKNLF1240 HRAISESGVA1250 LTSVLVKKGD1260 VKPLAEQIAI1270 TAGCKTTTSA 1280 VMVHCLRQKT1290 EEELLETTLK1300 MKFLSLDLQG1310 DPRESQPLLG1320 TVIDGMLLLK 1330 TPEELQAERN1340 FHTVPYMVGI1350 NKQEFGWLIP1360 MLMSYPLSEG1371 QLDQKTAMSL 1381 LWKSYPLVCI1391 AKELIPEATE1401 KYLGGTDDTV1411 KKKDLFLDLI1421 ADVMFGVPSV 1431 IVARNHRDAG1441 APTYMYEFQY1451 RPSFSSDMKP1461 KTVIGDHGDE1471 LFSVFGAPFL 1481 KEGASEEEIR1491 LSKMVMKFWA1501 NFARNGNPNG1511 EGLPHWPEYN1521 QKEGYLQIGA 1531 NTQAAQKLKD1541 KEVAFWTNLF1551 AK
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| Ligand Name: Tamoxifen | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Liver Carboxylesterase 1 in complex with tamoxifen | PDB:1YA4 | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [3] |
| PDB Sequence |
SPPVVDTVHG
31 KVLGKFVSLE41 GFAQPVAIFL51 GIPFAKPPLG61 PLRFTPPQPA71 EPWSFVKNAT 81 SYPPMCTQDP91 KAGQLLSELF101 TNRKENIPLK111 LSEDCLYLNI121 YTPADLTKKN 131 RLPVMVWIHG141 GGLMVGAAST151 YDGLALAAHE161 NVVVVTIQYR171 LGIWGFFSTG 181 DEHSRGNWGH191 LDQVAALRWV201 QDNIASFGGN211 PGSVTIFGES221 AGGESVSVLV 231 LSPLAKNLFH241 RAISESGVAL251 TSVLVKKGDV261 KPLAEQIAIT271 AGCKTTTSAV 281 MVHCLRQKTE291 EELLETTLKM301 KFLSLDLQGD311 PRESQPLLGT321 VIDGMLLLKT 331 PEELQAERNF341 HTVPYMVGIN351 KQEFGWLIPM361 LMSYPLSEGQ372 LDQKTAMSLL 382 WKSYPLVCIA392 KELIPEATEK402 YLGGTDDTVK412 KKDLFLDLIA422 DVMFGVPSVI 432 VARNHRDAGA442 PTYMYEFQYR452 PSFSSDMKPK462 TVIGDHGDEL472 FSVFGAPFLK 482 EGASEEEIRL492 SKMVMKFWAN502 FARNGNPNGE512 GLPHWPEYNQ522 KEGYLQIGAN 532 TQAAQKLKDK542 EVAFWTNLFA552 K
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .CTX or .CTX2 or .CTX3 or :3CTX;style chemicals stick;color identity;select .A:93 or .A:97 or .A:101 or .A:141 or .A:142 or .A:143 or .A:146 or .A:220 or .A:221 or .A:222 or .A:254 or .A:255 or .A:303 or .A:304 or .A:305 or .A:317 or .A:318 or .A:356 or .A:357 or .A:358 or .A:359 or .A:360 or .A:361 or .A:363 or .A:364 or .A:365 or .A:366 or .A:368 or .A:369 or .A:370 or .A:371 or .A:388 or .A:411 or .A:414 or .A:415 or .A:418 or .A:426 or .A:461 or .A:468; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ALA93
3.988
LEU97
3.890
PHE101
3.545
GLY141
4.648
GLY142
3.885
GLY143
3.622
VAL146
4.145
GLU220
4.708
SER221
3.279
ALA222
4.924
VAL254
4.187
LEU255
4.374
PHE303
3.457
LEU304
3.357
SER305
3.131
PRO317
3.864
LEU318
3.604
GLY356
4.118
TRP357
3.445
LEU358
4.096
|
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| Ligand Name: Taurocholic acid | Ligand Info | |||||
| Structure Description | Crystal structure of human carboxylesterase in complex with taurocholate | PDB:2DR0 | ||||
| Method | X-ray diffraction | Resolution | 3.20 Å | Mutation | No | [2] |
| PDB Sequence |
SSPPVVDTVH
1030 GKVLGKFVSL1040 EGFAQPVAIF1050 LGIPFAKPPL1060 GPLRFTPPQP1070 AEPWSFVKNA 1080 TSYPPMCTQD1090 PKAGQLLSEL1100 FTNRKENIPL1110 KLSEDCLYLN1120 IYTPADLTKK 1130 NRLPVMVWIH1140 GGGLMVGAAS1150 TYDGLALAAH1160 ENVVVVTIQY1170 RLGIWGFFST 1180 GDEHSRGNWG1190 HLDQVAALRW1200 VQDNIASFGG1210 NPGSVTIFGE1220 SAGGESVSVL 1230 VLSPLAKNLF1240 HRAISESGVA1250 LTSVLVKKGD1260 VKPLAEQIAI1270 TAGCKTTTSA 1280 VMVHCLRQKT1290 EEELLETTLK1300 MKFLSLDLQG1310 DPRESQPLLG1320 TVIDGMLLLK 1330 TPEELQAERN1340 FHTVPYMVGI1350 NKQEFGWLIP1360 MLMSYPLSEG1371 QLDQKTAMSL 1381 LWKSYPLVCI1391 AKELIPEATE1401 KYLGGTDDTV1411 KKKDLFLDLI1421 ADVMFGVPSV 1431 IVARNHRDAG1441 APTYMYEFQY1451 RPSFSSDMKP1461 KTVIGDHGDE1471 LFSVFGAPFL 1481 KEGASEEEIR1491 LSKMVMKFWA1501 NFARNGNPNG1511 EGLPHWPEYN1521 QKEGYLQIGA 1531 NTQAAQKLKD1541 KEVAFWTNLF1551 AK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .TCH or .TCH2 or .TCH3 or :3TCH;style chemicals stick;color identity;select .A:1090 or .A:1092 or .A:1093 or .A:1096 or .A:1097 or .A:1141 or .A:1142 or .A:1143 or .A:1146 or .A:1221 or .A:1222 or .A:1247 or .A:1248 or .A:1252 or .A:1254 or .A:1255 or .A:1304 or .A:1356 or .A:1357 or .A:1358 or .A:1359 or .A:1361 or .A:1363 or .A:1364 or .A:1368 or .A:1369 or .A:1370 or .A:1371 or .A:1388 or .A:1414 or .A:1415 or .A:1418 or .A:1425 or .A:1426 or .A:1461 or .A:1464 or .A:1468; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
ASP1090
3.418
LYS1092
3.120
ALA1093
2.738
LEU1096
4.477
LEU1097
3.778
GLY1141
4.892
GLY1142
2.718
GLY1143
2.648
VAL1146
2.989
SER1221
3.994
ALA1222
4.470
SER1247
4.579
GLY1248
4.693
THR1252
3.438
VAL1254
4.160
LEU1255
3.206
LEU1304
2.502
GLY1356
3.184
TRP1357
3.871
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| Ligand Name: O-Sialic Acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Liver Carboxylesterase in complex with tacrine | PDB:1MX1 | ||||
| Method | X-ray diffraction | Resolution | 2.40 Å | Mutation | No | [1] |
| PDB Sequence |
SSPPVVDTVH
1030 GKVLGKFVSL1040 EGFAQPVAIF1050 LGIPFAKPPL1060 GPLRFTPPQP1070 AEPWSFVKNA 1080 TSYPPMCTQD1090 PKAGQLLSEL1100 FTNRKENIPL1110 KLSEDCLYLN1120 IYTPADLTKK 1130 NRLPVMVWIH1140 GGGLMVGAAS1150 TYDGLALAAH1160 ENVVVVTIQY1170 RLGIWGFFST 1180 GDEHSRGNWG1190 HLDQVAALRW1200 VQDNIASFGG1210 NPGSVTIFGE1220 SAGGESVSVL 1230 VLSPLAKNLF1240 HRAISESGVA1250 LTSVLVKKGD1260 VKPLAEQIAI1270 TAGCKTTTSA 1280 VMVHCLRQKT1290 EEELLETTLK1300 MKFLSLDLQG1310 DPRESQPLLG1320 TVIDGMLLLK 1330 TPEELQAERN1340 FHTVPYMVGI1350 NKQEFGWLIP1360 MLMSYPLSEG1371 QLDQKTAMSL 1381 LWKSYPLVCI1391 AKELIPEATE1401 KYLGGTDDTV1411 KKKDLFLDLI1421 ADVMFGVPSV 1431 IVARNHRDAG1441 APTYMYEFQY1451 RPSFSSDMKP1461 KTVIGDHGDE1471 LFSVFGAPFL 1481 KEGASEEEIR1491 LSKMVMKFWA1501 NFARNGNPNG1511 EGLPHWPEYN1521 QKEGYLQIGA 1531 NTQAAQKLKD1541 KEVAFWTNLF1551 AK
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SIA or .SIA2 or .SIA3 or :3SIA;style chemicals stick;color identity;select .A:1051 or .A:1052 or .A:1053 or .A:1078 or .A:1079 or .A:1080 or .A:1081 or .A:1082 or .A:1083 or .A:1084 or .A:1085 or .A:1115 or .A:1118; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: N-methylnaloxonium | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Liver Carboxylesterase in complexed with naloxone methiodide, a heroin analogue | PDB:1MX9 | ||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [4] |
| PDB Sequence |
SSPPVVDTVH
1030 GKVLGKFVSL1040 EGFAQPVAIF1050 LGIPFAKPPL1060 GPLRFTPPQP1070 AEPWSFVKNA 1080 TSYPPMCTQD1090 PKAGQLLSEL1100 FTNRKENIPL1110 KLSEDCLYLN1120 IYTPADLTKK 1130 NRLPVMVWIH1140 GGGLMVGAAS1150 TYDGLALAAH1160 ENVVVVTIQY1170 RLGIWGFFST 1180 GDEHSRGNWG1190 HLDQVAALRW1200 VQDNIASFGG1210 NPGSVTIFGE1220 SAGGESVSVL 1230 VLSPLAKNLF1240 HRAISESGVA1250 LTSVLVKKGD1260 VKPLAEQIAI1270 TAGCKTTTSA 1280 VMVHCLRQKT1290 EEELLETTLK1300 MKFLSLDLQG1310 DPRESQPLLG1320 TVIDGMLLLK 1330 TPEELQAERN1340 FHTVPYMVGI1350 NKQEFGWLIP1360 MLMSYPLSEG1371 QLDQKTAMSL 1381 LWKSYPLVCI1391 AKELIPEATE1401 KYLGGTDDTV1411 KKKDLFLDLI1421 ADVMFGVPSV 1431 IVARNHRDAG1441 APTYMYEFQY1451 RPSFSSDMKP1461 KTVIGDHGDE1471 LFSVFGAPFL 1481 KEGASEEEIR1491 LSKMVMKFWA1501 NFARNGNPNG1511 EGLPHWPEYN1521 QKEGYLQIGA 1531 NTQAAQKLKD1541 KEVAFWTNLF1551 AK
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NLX or .NLX2 or .NLX3 or :3NLX;style chemicals stick;color identity;select .A:1093 or .A:1096 or .A:1097 or .A:1101 or .A:1142 or .A:1143 or .A:1146 or .A:1220 or .A:1221 or .A:1222 or .A:1254 or .A:1304 or .A:1318 or .A:1358 or .A:1359 or .A:1363 or .A:1364 or .A:1468; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Coenzyme A | Ligand Info | |||||
| Structure Description | Crystal structure of human carboxylesterase in complex with Coenzyme A | PDB:2H7C | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [2] |
| PDB Sequence |
SSPPVVDTVH
1030 GKVLGKFVSL1040 EGFAQPVAIF1050 LGIPFAKPPL1060 GPLRFTPPQP1070 AEPWSFVKNA 1080 TSYPPMCTQD1090 PKAGQLLSEL1100 FTNRKENIPL1110 KLSEDCLYLN1120 IYTPADLTKK 1130 NRLPVMVWIH1140 GGGLMVGAAS1150 TYDGLALAAH1160 ENVVVVTIQY1170 RLGIWGFFST 1180 GDEHSRGNWG1190 HLDQVAALRW1200 VQDNIASFGG1210 NPGSVTIFGE1220 SAGGESVSVL 1230 VLSPLAKNLF1240 HRAISESGVA1250 LTSVLVKKGD1260 VKPLAEQIAI1270 TAGCKTTTSA 1280 VMVHCLRQKT1290 EEELLETTLK1300 MKFLSLDLQG1310 DPRESQPLLG1320 TVIDGMLLLK 1330 TPEELQAERN1340 FHTVPYMVGI1350 NKQEFGWLIP1360 MLMSYPLSEG1371 QLDQKTAMSL 1381 LWKSYPLVCI1391 AKELIPEATE1401 KYLGGTDDTV1411 KKKDLFLDLI1421 ADVMFGVPSV 1431 IVARNHRDAG1441 APTYMYEFQY1451 RPSFSSDMKP1461 KTVIGDHGDE1471 LFSVFGAPFL 1481 KEGASEEEIR1491 LSKMVMKFWA1501 NFARNGNPNG1511 EGLPHWPEYN1521 QKEGYLQIGA 1531 NTQAAQKLKD1541 KEVAFWTNLF1551 AK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .COA or .COA2 or .COA3 or :3COA;style chemicals stick;color identity;select .A:1090 or .A:1092 or .A:1093 or .A:1094 or .A:1096 or .A:1097 or .A:1142 or .A:1143 or .A:1145 or .A:1146 or .A:1221 or .A:1254 or .A:1299 or .A:1302 or .A:1303 or .A:1304 or .A:1305 or .A:1318 or .A:1359 or .A:1361 or .A:1363 or .A:1364 or .A:1365 or .A:1388 or .A:1426 or .A:1468; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ASP1090
2.338
LYS1092
4.241
ALA1093
2.878
GLY1094
4.488
LEU1096
3.983
LEU1097
3.102
GLY1142
3.670
GLY1143
3.643
MET1145
4.887
VAL1146
2.849
SER1221
3.473
VAL1254
4.838
LEU1299
4.071
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| Ligand Name: Homotropine | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Liver Carboxylesterase in complexed with homatropine, a cocaine analogue | PDB:1MX5 | ||||
| Method | X-ray diffraction | Resolution | 2.80 Å | Mutation | No | [4] |
| PDB Sequence |
SSPPVVDTVH
1030 GKVLGKFVSL1040 EGFAQPVAIF1050 LGIPFAKPPL1060 GPLRFTPPQP1070 AEPWSFVKNA 1080 TSYPPMCTQD1090 PKAGQLLSEL1100 FTNRKENIPL1110 KLSEDCLYLN1120 IYTPADLTKK 1130 NRLPVMVWIH1140 GGGLMVGAAS1150 TYDGLALAAH1160 ENVVVVTIQY1170 RLGIWGFFST 1180 GDEHSRGNWG1190 HLDQVAALRW1200 VQDNIASFGG1210 NPGSVTIFGE1220 SAGGESVSVL 1230 VLSPLAKNLF1240 HRAISESGVA1250 LTSVLVKKGD1260 VKPLAEQIAI1270 TAGCKTTTSA 1280 VMVHCLRQKT1290 EEELLETTLK1300 MKFLSLDLQG1310 DPRESQPLLG1320 TVIDGMLLLK 1330 TPEELQAERN1340 FHTVPYMVGI1350 NKQEFGWLIP1360 MLMSYPLSEG1371 QLDQKTAMSL 1381 LWKSYPLVCI1391 AKELIPEATE1401 KYLGGTDDTV1411 KKKDLFLDLI1421 ADVMFGVPSV 1431 IVARNHRDAG1441 APTYMYEFQY1451 RPSFSSDMKP1461 KTVIGDHGDE1471 LFSVFGAPFL 1481 KEGASEEEIR1491 LSKMVMKFWA1501 NFARNGNPNG1511 EGLPHWPEYN1521 QKEGYLQIGA 1531 NTQAAQKLKD1541 KEVAFWTNLF1551 AK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .HTQ or .HTQ2 or .HTQ3 or :3HTQ;style chemicals stick;color identity;select .A:1093 or .A:1097 or .A:1101 or .A:1141 or .A:1142 or .A:1143 or .A:1146 or .A:1220 or .A:1221 or .A:1222 or .A:1252 or .A:1254 or .A:1255 or .A:1304 or .A:1318 or .A:1356 or .A:1357 or .A:1358 or .A:1359 or .A:1360 or .A:1361 or .A:1363 or .A:1365 or .A:1366 or .A:1368 or .A:1369 or .A:1370 or .A:1388 or .A:1414 or .A:1418 or .A:1425 or .A:1426 or .A:1461 or .A:1468; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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ALA1093
4.495
LEU1097
3.036
PHE1101
3.304
GLY1141
4.883
GLY1142
3.507
GLY1143
3.548
VAL1146
3.314
GLU1220
4.976
SER1221
3.687
ALA1222
4.466
THR1252
4.311
VAL1254
3.389
LEU1255
3.366
LEU1304
3.269
LEU1318
4.285
GLY1356
2.830
TRP1357
3.481
|
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: R-Ethyl N,N-Dimethylphosphonamidate | Ligand Info | |||||
| Structure Description | Crystal structure of Human Liver Carboxylesterase 1 (hCE1) in covalent complex with the nerve agent Tabun (GA) | PDB:2HRR | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [5] |
| PDB Sequence |
SSPPVVDTVH
1030 GKVLGKFVSL1040 EGFAQPVAIF1050 LGIPFAKPPL1060 GPLRFTPPQP1070 AEPWSFVKNA 1080 TSYPPMCTQD1090 PKAGQLLSEL1100 FTNRKENIPL1110 KLSEDCLYLN1120 IYTPADLTKK 1130 NRLPVMVWIH1140 GGGLMVGAAS1150 TYDGLALAAH1160 ENVVVVTIQY1170 RLGIWGFFST 1180 GDEHSRGNWG1190 HLDQVAALRW1200 VQDNIASFGG1210 NPGSVTIFGE1220 SAGGESVSVL 1230 VLSPLAKNLF1240 HRAISESGVA1250 LTSVLVKKGD1260 VKPLAEQIAI1270 TAGCKTTTSA 1280 VMVHCLRQKT1290 EEELLETTLK1300 MKFLSLDLQG1310 DPRESQPLLG1320 TVIDGMLLLK 1330 TPEELQAERN1340 FHTVPYMVGI1350 NKQEFGWLIP1360 MLMSYPLSEG1371 QLDQKTAMSL 1381 LWKSYPLVCI1391 AKELIPEATE1401 KYLGGTDDTV1411 KKKDLFLDLI1421 ADVMFGVPSV 1431 IVARNHRDAG1441 APTYMYEFQY1451 RPSFSSDMKP1461 KTVIGDHGDE1471 LFSVFGAPFL 1481 KEGASEEEIR1491 LSKMVMKFWA1501 NFARNGNPNG1511 EGLPHWPEYN1521 QKEGYLQIGA 1531 NTQAAQKLKD1541 KEVAFWTNLF1551 AK
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|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .NTJ or .NTJ2 or .NTJ3 or :3NTJ;style chemicals stick;color identity;select .A:1097 or .A:1101 or .A:1141 or .A:1142 or .A:1143 or .A:1144 or .A:1220 or .A:1221 or .A:1222 or .A:1223 or .A:1252 or .A:1254 or .A:1255 or .A:1359 or .A:1425 or .A:1426 or .A:1468; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (1S,7S,8S,8AR)-1,2,3,7,8,8A-Hexahydro-7-methyl-8-[2-[(2R,4R)-tetrahydro-4-HY droxy-6-oxo-2H-pyran-2-YL]ethyl]-1-naphthalenol | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Liver Carboxylesterase in complex with cleavage products of Mevastatin | PDB:1YA8 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [3] |
| PDB Sequence |
SSPPVVDTVH
30 GKVLGKFVSL40 EGFAQPVAIF50 LGIPFAKPPL60 GPLRFTPPQP70 AEPWSFVKNA 80 TSYPPMCTQD90 PKAGQLLSEL100 FTNRKENIPL110 KLSEDCLYLN120 IYTPADLTKK 130 NRLPVMVWIH140 GGGLMVGAAS150 TYDGLALAAH160 ENVVVVTIQY170 RLGIWGFFST 180 GDEHSRGNWG190 HLDQVAALRW200 VQDNIASFGG210 NPGSVTIFGE220 SAGGESVSVL 230 VLSPLAKNLF240 HRAISESGVA250 LTSVLVKKGD260 VKPLAEQIAI270 TAGCKTTTSA 280 VMVHCLRQKT290 EEELLETTLK300 MKFLSLDLQG310 DPRESQPLLG320 TVIDGMLLLK 330 TPEELQAERN340 FHTVPYMVGI350 NKQEFGWLIP360 MLMSYPLSEG371 QLDQKTAMSL 381 LWKSYPLVCI391 AKELIPEATE401 KYLGGTDDTV411 KKKDLFLDLI421 ADVMFGVPSV 431 IVARNHRDAG441 APTYMYEFQY451 RPSFSSDMKP461 KTVIGDHGDE471 LFSVFGAPFL 481 KEGASEEEIR491 LSKMVMKFWA501 NFARNGNPNG511 EGLPHWPEYN521 QKEGYLQIGA 531 NTQAAQKLKD541 KEVAFWTNLF551 AK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .MVB or .MVB2 or .MVB3 or :3MVB;style chemicals stick;color identity;select .A:356 or .A:357 or .A:360 or .A:361 or .A:366 or .A:368 or .A:369 or .A:371 or .A:414 or .A:418 or .A:459 or .A:461; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 2-Methylbutanoic acid | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Liver Carboxylesterase in complex with cleavage products of Mevastatin | PDB:1YA8 | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [3] |
| PDB Sequence |
SSPPVVDTVH
30 GKVLGKFVSL40 EGFAQPVAIF50 LGIPFAKPPL60 GPLRFTPPQP70 AEPWSFVKNA 80 TSYPPMCTQD90 PKAGQLLSEL100 FTNRKENIPL110 KLSEDCLYLN120 IYTPADLTKK 130 NRLPVMVWIH140 GGGLMVGAAS150 TYDGLALAAH160 ENVVVVTIQY170 RLGIWGFFST 180 GDEHSRGNWG190 HLDQVAALRW200 VQDNIASFGG210 NPGSVTIFGE220 SAGGESVSVL 230 VLSPLAKNLF240 HRAISESGVA250 LTSVLVKKGD260 VKPLAEQIAI270 TAGCKTTTSA 280 VMVHCLRQKT290 EEELLETTLK300 MKFLSLDLQG310 DPRESQPLLG320 TVIDGMLLLK 330 TPEELQAERN340 FHTVPYMVGI350 NKQEFGWLIP360 MLMSYPLSEG371 QLDQKTAMSL 381 LWKSYPLVCI391 AKELIPEATE401 KYLGGTDDTV411 KKKDLFLDLI421 ADVMFGVPSV 431 IVARNHRDAG441 APTYMYEFQY451 RPSFSSDMKP461 KTVIGDHGDE471 LFSVFGAPFL 481 KEGASEEEIR491 LSKMVMKFWA501 NFARNGNPNG511 EGLPHWPEYN521 QKEGYLQIGA 531 NTQAAQKLKD541 KEVAFWTNLF551 AK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .SMB or .SMB2 or .SMB3 or :3SMB;style chemicals stick;color identity;select .A:97 or .A:101 or .A:142 or .A:143 or .A:146 or .A:221 or .A:222 or .A:304 or .A:358 or .A:359 or .A:363 or .A:468; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Ethyl Acetate | Ligand Info | |||||
| Structure Description | Crystal Structure of Human Liver Carboxylesterase complexed to Etyl Acetate; A Fatty Acid Ethyl Ester Analogue | PDB:1YAH | ||||
| Method | X-ray diffraction | Resolution | 3.00 Å | Mutation | No | [3] |
| PDB Sequence |
SSPPVVDTVH
30 GKVLGKFVSL40 EGFAQPVAIF50 LGIPFAKPPL60 GPLRFTPPQP70 AEPWSFVKNA 80 TSYPPMCTQD90 PKAGQLLSEL100 FTNRKENIPL110 KLSEDCLYLN120 IYTPADLTKK 130 NRLPVMVWIH140 GGGLMVGAAS150 TYDGLALAAH160 ENVVVVTIQY170 RLGIWGFFST 180 GDEHSRGNWG190 HLDQVAALRW200 VQDNIASFGG210 NPGSVTIFGE220 SAGGESVSVL 230 VLSPLAKNLF240 HRAISESGVA250 LTSVLVKKGD260 VKPLAEQIAI270 TAGCKTTTSA 280 VMVHCLRQKT290 EEELLETTLK300 MKFLSLDLQG310 DPRESQPLLG320 TVIDGMLLLK 330 TPEELQAERN340 FHTVPYMVGI350 NKQEFGWLIP360 MLMSYPLSEG371 QLDQKTAMSL 381 LWKSYPLVCI391 AKELIPEATE401 KYLGGTDDTV411 KKKDLFLDLI421 ADVMFGVPSV 431 IVARNHRDAG441 APTYMYEFQY451 RPSFSSDMKP461 KTVIGDHGDE471 LFSVFGAPFL 481 KEGASEEEIR491 LSKMVMKFWA501 NFARNGNPNG511 EGLPHWPEYN521 QKEGYLQIGA 531 NTQAAQKLKD541 KEVAFWTNLF551 AK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EEE or .EEE2 or .EEE3 or :3EEE;style chemicals stick;color identity;select .A:97 or .A:142 or .A:143 or .A:221 or .A:254 or .A:304 or .A:356 or .A:357 or .A:358 or .A:359 or .A:360 or .A:363 or .A:368 or .A:369 or .A:371 or .A:414 or .A:418 or .A:468; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: cyclohexyl (S)-methylphosphonofluoridoate | Ligand Info | |||||
| Structure Description | Crystal structure of human liver carboxylesterase 1 (hCE1) in covalent complex with the nerve agent Cyclosarin (GF) | PDB:3K9B | ||||
| Method | X-ray diffraction | Resolution | 3.10 Å | Mutation | No | [6] |
| PDB Sequence |
PVVDTVHGKV
1033 LGKFVSLEGF1043 AQPVAIFLGI1053 PFAKPPLGPL1063 RFTPPQPAEP1073 WSFVKNATSY 1083 PPMCTQDPKA1093 GQLLSELFTN1103 RKENIPLKLS1113 EDCLYLNIYT1123 PADLTKKNRL 1133 PVMVWIHGGG1143 LMVGAASTYD1153 GLALAAHENV1163 VVVTIQYRLG1173 IWGFFSTGDE 1183 HSRGNWGHLD1193 QVAALRWVQD1203 NIASFGGNPG1213 SVTIFGESAG1223 GESVSVLVLS 1233 PLAKNLFHRA1243 ISESGVALTS1253 VLVKKGDVKP1263 LAEQIAITAG1273 CKTTTSAVMV 1283 HCLRQKTEEE1293 LLETTLKMKF1303 LGTVIDGMLL1328 LKTPEELQAE1338 RTVPYMVGIN 1351 KQEFGWLIPM1361 LMSYPLQKTA1378 MSLLWKSYPL1388 VCIAKELIPE1398 ATEKYLGVKK 1413 KDLFLDLIAD1423 VMFGVPSVIV1433 ARNHRDAGAP1443 TYMYEFFSSD1458 MKPKTVIGDH 1468 GDELFSVFGA1478 PFLKEIRLSK1494 MVMKFWANFA1504 RNGNPNGEGL1514 PHWPEYNQKE 1524 GYLQIGANTQ1534 AAQKLKDKEV1544 AFWTN
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .WW2 or .WW22 or .WW23 or :3WW2;style chemicals stick;color identity;select .A:1097 or .A:1101 or .A:1141 or .A:1142 or .A:1143 or .A:1144 or .A:1146 or .A:1220 or .A:1221 or .A:1222 or .A:1223 or .A:1359 or .A:1363 or .A:1364 or .A:1468; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: (1R)-1,2,2-TRIMETHYLPROPYL (R)-METHYLPHOSPHINATE | Ligand Info | |||||
| Structure Description | Crystal structure of Human Liver Carboxylesterase 1 (hCE1) in covalent complex with the nerve agent Soman (GD) | PDB:2HRQ | ||||
| Method | X-ray diffraction | Resolution | 2.70 Å | Mutation | No | [5] |
| PDB Sequence |
SSPPVVDTVH
1030 GKVLGKFVSL1040 EGFAQPVAIF1050 LGIPFAKPPL1060 GPLRFTPPQP1070 AEPWSFVKNA 1080 TSYPPMCTQD1090 PKAGQLLSEL1100 FTNRKENIPL1110 KLSEDCLYLN1120 IYTPADLTKK 1130 NRLPVMVWIH1140 GGGLMVGAAS1150 TYDGLALAAH1160 ENVVVVTIQY1170 RLGIWGFFST 1180 GDEHSRGNWG1190 HLDQVAALRW1200 VQDNIASFGG1210 NPGSVTIFGE1220 SAGGESVSVL 1230 VLSPLAKNLF1240 HRAISESGVA1250 LTSVLVKKGD1260 VKPLAEQIAI1270 TAGCKTTTSA 1280 VMVHCLRQKT1290 EEELLETTLK1300 MKFLSLDLQG1310 DPRESQPLLG1320 TVIDGMLLLK 1330 TPEELQAERN1340 FHTVPYMVGI1350 NKQEFGWLIP1360 MLMSYPLSEG1371 QLDQKTAMSL 1381 LWKSYPLVCI1391 AKELIPEATE1401 KYLGGTDDTV1411 KKKDLFLDLI1421 ADVMFGVPSV 1431 IVARNHRDAG1441 APTYMYEFQY1451 RPSFSSDMKP1461 KTVIGDHGDE1471 LFSVFGAPFL 1481 KEGASEEEIR1491 LSKMVMKFWA1501 NFARNGNPNG1511 EGLPHWPEYN1521 QKEGYLQIGA 1531 NTQAAQKLKD1541 KEVAFWTNLF1551 AK
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .GD7 or .GD72 or .GD73 or :3GD7;style chemicals stick;color identity;select .A:1101 or .A:1141 or .A:1142 or .A:1143 or .A:1220 or .A:1221 or .A:1222 or .A:1254 or .A:1255 or .A:1304 or .A:1318 or .A:1359 or .A:1364 or .A:1388 or .A:1425 or .A:1426 or .A:1468; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure of human carboxylesterase 1 complexed with the Alzheimer's drug tacrine: from binding promiscuity to selective inhibition. Chem Biol. 2003 Apr;10(4):341-9. | ||||
| REF 2 | Multisite promiscuity in the processing of endogenous substrates by human carboxylesterase 1. J Mol Biol. 2006 Oct 13;363(1):201-14. | ||||
| REF 3 | Structural insights into drug processing by human carboxylesterase 1: tamoxifen, mevastatin, and inhibition by benzil. J Mol Biol. 2005 Sep 9;352(1):165-77. | ||||
| REF 4 | Structural basis of heroin and cocaine metabolism by a promiscuous human drug-processing enzyme. Nat Struct Biol. 2003 May;10(5):349-56. | ||||
| REF 5 | Crystal structures of human carboxylesterase 1 in covalent complexes with the chemical warfare agents soman and tabun. Biochemistry. 2007 May 1;46(17):5063-71. | ||||
| REF 6 | Human carboxylesterase 1 stereoselectively binds the nerve agent cyclosarin and spontaneously hydrolyzes the nerve agent sarin. Mol Pharmacol. 2010 Apr;77(4):508-16. | ||||
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