Structure of PDB 4nkw Chain B Binding Site BS02

Receptor Information
>4nkw Chain B (length=464) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQ
LAKEVLIKKGKDFSGRPQMATLDILSNNRKGIAFADSGAHWQLHRRLAMA
TFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVIS
LICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLE
KLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDSELLSD
NHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFS
RTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKG
TEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGP
RSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSF
KVKIKVRQAWREAQ
Ligand information
Ligand IDPLO
InChIInChI=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
InChIKeyORNBQBCIOKFOEO-QGVNFLHTSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)[CH]1CC[CH]2[CH]3CC=C4C[CH](O)CC[C]4(C)[CH]3CC[C]12C
OpenEye OEToolkits 1.5.0CC(=O)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C
OpenEye OEToolkits 1.5.0CC(=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 3.341CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04O=C(C)C2C1(CCC3C(C1CC2)CC=C4C3(CCC(O)C4)C)C
FormulaC21 H32 O2
Name(3BETA)-3-HYDROXYPREGN-5-EN-20-ONE;
PREGNENOLONE
ChEMBLCHEMBL253363
DrugBankDB02789
ZINCZINC000003861150
PDB chain4nkw Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4nkw Structures of Human Steroidogenic Cytochrome P450 17A1 with Substrates.
Resolution2.5 Å
Binding residue
(original residue number in PDB)
D298 G301
Binding residue
(residue number reindexed from 1)
D259 G262
Annotation score5
Binding affinityMOAD: Kd<100nM
Enzymatic activity
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.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0004508 steroid 17-alpha-monooxygenase activity
GO:0005506 iron ion binding
GO:0008395 steroid hydroxylase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0016829 lyase activity
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0046872 metal ion binding
Biological Process
GO:0006694 steroid biosynthetic process
GO:0006702 androgen biosynthetic process
GO:0006704 glucocorticoid biosynthetic process
GO:0007548 sex differentiation
GO:0008202 steroid metabolic process
GO:0042445 hormone metabolic process
GO:0042446 hormone biosynthetic process
GO:0042448 progesterone metabolic process
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane
GO:0030424 axon
GO:0043025 neuronal cell body

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Molecular Function

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Biological Process

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Cellular Component
External links
PDB RCSB:4nkw, PDBe:4nkw, PDBj:4nkw
PDBsum4nkw
PubMed25301938
UniProtP05093|CP17A_HUMAN Steroid 17-alpha-hydroxylase/17,20 lyase (Gene Name=CYP17A1)

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