Structure of PDB 4nkw Chain A Binding Site BS02 |
| >4nkw Chain A (length=464) Species: 9606 (Homo sapiens)
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LLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQ
LAKEVLIKKGKDFSGRPQMATLDILSNNRKGIAFADSGAHWQLHRRLAMA
TFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVIS
LICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLE
KLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDSELLSD
NHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFS
RTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKG
TEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGP
RSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSF
KVKIKVRQAWREAQ |
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| Ligand ID | PLO |
| InChI | InChI=1S/C21H32O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4,15-19,23H,5-12H2,1-3H3/t15-,16-,17+,18-,19-,20-,21+/m0/s1 |
| InChIKey | ORNBQBCIOKFOEO-QGVNFLHTSA-N |
| SMILES | | Software | SMILES |
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| CACTVS 3.341 | CC(=O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C | | OpenEye OEToolkits 1.5.0 | CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C | | OpenEye OEToolkits 1.5.0 | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C | | CACTVS 3.341 | CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | | ACDLabs 10.04 | O=C(C)C2C1(CCC3C(C1CC2)CC=C4C3(CCC(O)C4)C)C |
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| Formula | C21 H32 O2 |
| Name | (3BETA)-3-HYDROXYPREGN-5-EN-20-ONE;
PREGNENOLONE |
| ChEMBL | CHEMBL253363 |
| DrugBank | DB02789 |
| ZINC | ZINC000003861150
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| PDB chain | 4nkw Chain A Residue 601
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| Catalytic site (original residue number in PDB) |
T306 F435 C442 |
| Catalytic site (residue number reindexed from 1) |
T267 F396 C403 |
| Enzyme Commision number |
1.14.14.19: steroid 17alpha-monooxygenase.
1.14.14.32: 17alpha-hydroxyprogesterone deacetylase. |
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