Structure of PDB 3sn5 Chain A Binding Site BS02

Receptor Information
>3sn5 Chain A (length=468) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRRQTGEPPLENGLIPYLGCALQFGANPLEFLRANQRKHGHVFTCKLMG
KYVHFITNPLSYHKVLCHGKYFDWKKFHFALSAKAFGHRSIDPMDGNTTE
NINDTFIKTLQGHALNSLTESMMENLQRIMRTAAWVTEGMYSFCYRVMFE
AGYLTIFGRDLTQKAHILNNLDNFKQFDKVFPALVAGLPIHMFRTAHNAR
EKLAESLRHENLQKRESISELISLRMFLNDTLSTFDDLEKAKTHLVVLWA
SQANTIPATFWSLFQMIRNPEAMKAATEEVKRTLENAGQKVSLEGNPICL
SQAELNDLPVLDSIIKESLRLSSASLNIRTAKEDFTLHLEDGSYNIRKDD
IIALYPQLMHLDPEIYPDPLTFKYDRYLDENGKTKTTFYCNGLKLKYYYM
PFGSGATICPGRLFAIHEIKQFLILMLSYFELELIEGQAKCPPLDQSRAG
LGILPPLNDIEFKYKFKH
Ligand information
Ligand IDK2B
InChIInChI=1S/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1
InChIKeyNYOXRYYXRWJDKP-GYKMGIIDSA-N
SMILES
SoftwareSMILES
CACTVS 3.352CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3CCC4=CC(=O)CC[C]4(C)[CH]3CC[C]12C
OpenEye OEToolkits 1.6.1CC(C)CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
OpenEye OEToolkits 1.6.1CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C
CACTVS 3.352CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
ACDLabs 10.04O=C4C=C2C(C1CCC3(C(C1CC2)CCC3C(C)CCCC(C)C)C)(C)CC4
FormulaC27 H44 O
Name(8ALPHA,9BETA)-CHOLEST-4-EN-3-ONE
ChEMBLCHEMBL63243
DrugBank
ZINCZINC000100060554
PDB chain3sn5 Chain A Residue 1429 [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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PDB3sn5 Crystal structure of human CYP7A1 in complex with cholest-4-en-3-one
Resolution2.75 Å
Binding residue
(original residue number in PDB)		H101 L104 I114 I125 R260 V281 S360 G485 L486
Binding residue
(residue number reindexed from 1)		H78 L81 I91 I102 R225 V246 S325 G450 L451
Annotation score2
Enzymatic activity
Catalytic site (original residue number in PDB) N289 F437 C444
Catalytic site (residue number reindexed from 1) N254 F402 C409
Enzyme Commision number 1.14.14.23: cholesterol 7alpha-monooxygenase.
1.14.14.26: 24-hydroxycholesterol 7alpha-hydroxylase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0008123 cholesterol 7-alpha-monooxygenase activity
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding
GO:0033782 24-hydroxycholesterol 7alpha-hydroxylase activity
GO:0046872 metal ion binding
Biological Process
GO:0006699 bile acid biosynthetic process
GO:0006707 cholesterol catabolic process
GO:0008203 cholesterol metabolic process
GO:0014070 response to organic cyclic compound
GO:0015721 bile acid and bile salt transport
GO:0016125 sterol metabolic process
GO:0032966 negative regulation of collagen biosynthetic process
GO:0042632 cholesterol homeostasis
GO:0045471 response to ethanol
GO:0045542 positive regulation of cholesterol biosynthetic process
GO:0045717 negative regulation of fatty acid biosynthetic process
GO:0070857 regulation of bile acid biosynthetic process
GO:0071333 cellular response to glucose stimulus
GO:0071397 cellular response to cholesterol
Cellular Component
GO:0005783 endoplasmic reticulum
GO:0005789 endoplasmic reticulum membrane
GO:0016020 membrane
GO:0043231 intracellular membrane-bounded organelle

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:3sn5, PDBe:3sn5, PDBj:3sn5
PDBsum3sn5
PubMed
UniProtP22680|CP7A1_HUMAN Cytochrome P450 7A1 (Gene Name=CYP7A1)

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