Target Binding Site Detail
| 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 | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Homotropine | Ligand Info | |||
| Canonical SMILES | CN1C2CCC1CC(C2)OC(=O)C(C3=CC=CC=C3)O | ||||
| InChI | 1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3 | ||||
| InChIKey | ZTVIKZXZYLEVOL-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 3623 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 1MX5 Crystal Structure of Human Liver Carboxylesterase in complexed with homatropine, a cocaine analogue | ||||||
| Method | X-ray diffraction | Resolution | 2.80 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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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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| PDB ID: 2DQZ Crystal structure of human carboxylesterase in complex with homatropine, coenzyme A, and palmitate | ||||||
| Method | X-ray diffraction | Resolution | 2.80 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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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Structural basis of heroin and cocaine metabolism by a promiscuous human drug-processing enzyme. Nat Struct Biol. 2003 May;10(5):349-56. | ||||
| REF 2 | Multisite promiscuity in the processing of endogenous substrates by human carboxylesterase 1. J Mol Biol. 2006 Oct 13;363(1):201-14. | ||||
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