Structure of PDB 8fda Chain D Binding Site BS03

Receptor Information
>8fda Chain D (length=466) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQ
LAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMA
TFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVIS
LICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLE
KLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDQDSELL
SDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVG
FSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVD
KGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGA
GPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLID
SFKVKIKVRQAWREAQ
Ligand information
Ligand IDXPK
InChIInChI=1S/C23H35NO2/c1-15(24-4)19-7-8-20-18-6-5-16-13-17(26-14-25)9-11-22(16,2)21(18)10-12-23(19,20)3/h14-21H,5-13H2,1-3H3/t15-,16+,17+,18+,19+,20-,21+,22+,23-/m1/s1
InChIKeyYWSGHBLCVWYPMV-GNHYYDODSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[CH]([N+]#[C-])[CH]1CC[CH]2[CH]3CC[CH]4C[CH](CC[C]4(C)[CH]3CC[C]12C)OC=O
OpenEye OEToolkits 2.0.7C[C@H]([C@@H]1CC[C@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC=O)C)C)[N+]#[C-]
CACTVS 3.385C[C@@H]([N+]#[C-])[C@@H]1CC[C@@H]2[C@@H]3CC[C@H]4C[C@H](CC[C@]4(C)[C@H]3CC[C@]12C)OC=O
OpenEye OEToolkits 2.0.7CC(C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC=O)C)C)[N+]#[C-]
ACDLabs 12.01[C-]#[N+]C(C)C1CCC2C3CCC4CC(CCC4(C)C3CCC12C)OC=O
FormulaC23 H35 N O2
Name[(1~{R})-1-[(3~{S},5~{S},8~{R},9~{S},10~{S},13~{S},17~{R})-3-methanoyloxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,13,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-17-yl]ethyl]-methylidyne-azanium
ChEMBL
DrugBank
ZINC
PDB chain8fda Chain D Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8fda Selective steroidogenic cytochrome P450 haem iron ligation by steroid-derived isonitriles.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F42 L43 P44 N52 F53 L56 K59 L217 V218
Binding residue
(residue number reindexed from 1)		F12 L13 P14 N22 F23 L26 K29 L187 V188
Annotation score1
Enzymatic activity
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

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:8fda, PDBe:8fda, PDBj:8fda
PDBsum8fda
PubMed37660137
UniProtP05093|CP17A_HUMAN Steroid 17-alpha-hydroxylase/17,20 lyase (Gene Name=CYP17A1)

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