Structure of PDB 8eoh Chain A Binding Site BS02

Receptor Information
>8eoh Chain A (length=454) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
RQRRPWEPPLDKGTVPWLGHAMAFRKNMFEFLKRMRTKHGDVFTVQLGGQ
YFTFVMDPLSFGSILKDTQRKLDFGQYAKKLVLKVFGYRSVQGDHEMIHS
ASTKHLRGDGLKDLNETMLDSLSFVMLTSKGWSLDASCWHEDSLFRFCYY
ILFTAGYLSLFGYTKDKEQDLLQAGELFMEFRKFDLLFPRFVYSLLWPRE
WLEVGRLQRLFHKMLSVSHKEGISNWLGNMLQFLREQGVPSAMQDKFNFM
MLWASQGNTGPTSFWALLYLLKHPEAIRAVREEATQLGALQHTPVLDSVV
EETLRLRAAPTLLRLVHEDYTLKMSSGQEYLFRHGDILALFPYLSVHMDP
DIHPEPTVFKYDRFLNPNGSRKVDFFKTGKKIHHYTMPWGSGVSICPGRF
FALSEVKLFILLMVTHFDLELVDPDTPLPHVDPQRWGFGTMQPSHDVRFR
YRLH
Ligand information
Ligand IDWOL
InChIInChI=1S/C24H27NO2/c1-23-10-9-17(26)12-16(23)5-6-18-19-7-8-22(27)24(19,2)20(13-21(18)23)15-4-3-11-25-14-15/h3-4,11-14,18-19,21H,5-10H2,1-2H3/t18-,19-,21-,23-,24+/m0/s1
InChIKeyXWNGZWLWVUCVNS-ZGJXEWGXSA-N
SMILES
SoftwareSMILES
CACTVS 3.385C[C]12CCC(=O)C=C1CC[CH]3[CH]4CCC(=O)[C]4(C)C(=C[CH]23)c5cccnc5
ACDLabs 12.01O=C1CCC2C3CCC4=CC(=O)CCC4(C)C3C=C(c3cccnc3)C21C
CACTVS 3.385C[C@]12CCC(=O)C=C1CC[C@H]3[C@@H]4CCC(=O)[C@@]4(C)C(=C[C@H]23)c5cccnc5
OpenEye OEToolkits 2.0.7CC12CCC(=O)C=C1CCC3C2C=C(C4(C3CCC4=O)C)c5cccnc5
OpenEye OEToolkits 2.0.7C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C=C([C@]4([C@H]3CCC4=O)C)c5cccnc5
FormulaC24 H27 N O2
Name12-(pyridin-3-yl)-8alpha,10alpha,13alpha,14beta-androsta-4,11-diene-3,17-dione
ChEMBL
DrugBank
ZINC
PDB chain8eoh Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB8eoh Pyridine-containing substrate analogs are restricted from accessing the human cytochrome P450 8B1 active site by tryptophan 281.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		F49 Y102 Y218 G481
Binding residue
(residue number reindexed from 1)		F24 Y77 Y193 G437
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.14.139: 5beta-cholestane-3alpha,7alpha-diol 12alpha-hydroxylase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008397 sterol 12-alpha-hydroxylase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0019825 oxygen binding
GO:0020037 heme binding
GO:0033778 7alpha-hydroxycholest-4-en-3-one 12alpha-hydroxylase activity
GO:0033779 5beta-cholestane-3alpha,7alpha-diol 12alpha-hydroxylase activity
GO:0046872 metal ion binding
Biological Process
GO:0006629 lipid metabolic process
GO:0006694 steroid biosynthetic process
GO:0006699 bile acid biosynthetic process
GO:0016125 sterol metabolic process
GO:0031667 response to nutrient levels
GO:0045797 positive regulation of intestinal cholesterol absorption
GO:0070723 response to cholesterol
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8eoh, PDBe:8eoh, PDBj:8eoh
PDBsum8eoh
PubMed36806682
UniProtQ9UNU6|CP8B1_HUMAN 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (Gene Name=CYP8B1)

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