Structure of PDB 4nkz Chain A Binding Site BS02 |
| >4nkz Chain A (length=463) Species: 9606 (Homo sapiens)
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LLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQ
LAKEVLIKKGKDFSGRPQMATLDILSNNRKGIAFADSGAHWQLHRRLAMA
TFALFKDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLI
CFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKL
KSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDSELLSDNH
ILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRT
PTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTE
VIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRS
CIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKV
KIKVRQAWREAQA |
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| Ligand ID | LZZ |
| InChI | InChI=1S/C21H32O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,15-18,23-24H,5-12H2,1-3H3/t15-,16+,17-,18-,19-,20-,21-/m0/s1 |
| InChIKey | JERGUCIJOXJXHF-TVWVXWENSA-N |
| SMILES | | Software | SMILES |
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| OpenEye OEToolkits 1.7.6 | CC(=O)C1(CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O | | CACTVS 3.385 | CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C | | OpenEye OEToolkits 1.7.6 | CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O | | CACTVS 3.385 | CC(=O)[C]1(O)CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C | | ACDLabs 12.01 | O=C(C4(O)C3(C(C1C(C2(C(=CC1)CC(O)CC2)C)CC3)CC4)C)C |
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| Formula | C21 H32 O3 |
| Name | (3alpha,8alpha)-3,17-dihydroxypregn-5-en-20-one;
17-Hydroxypregnenolone |
| ChEMBL | CHEMBL408706 |
| DrugBank | |
| ZINC | ZINC000004096634
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| PDB chain | 4nkz 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) |
T265 F394 C401 |
| Enzyme Commision number |
1.14.14.19: steroid 17alpha-monooxygenase.
1.14.14.32: 17alpha-hydroxyprogesterone deacetylase. |
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