Structure of PDB 3v8d Chain A Binding Site BS02

Receptor Information
>3v8d Chain A (length=479) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRRQTGEPPLENGLIPYLGCALQFGANPLEFLRANQRKHGHVFTCKLMG
KYVHFITNPLSYHKVLCHGKYFDWKKFHFALSAKAFGHRSIDPMDGNTTE
NINDTFIKTLQGHALNSLTESMMENLQRIMRPPVSSNSKTAAWVTEGMYS
FCYRVMFEAGYLTIFGRDLTRRDTQKAHILNNLDNFKQFDKVFPALVAGL
PIHMFRTAHNAREKLAESLRHENLQKRESISELISLRMFLNDTLSTFDDL
EKAKTHLVVLWASQANTIPATFWSLFQMIRNPEAMKAATEEVKRTLENAG
QKVSLEGNPICLSQAELNDLPVLDSIIKESLRLSSASLNIRTAKEDFTLH
LEDGSYNIRKDDIIALYPQLMHLDPEIYPDPLTFKYDRYLDENGKTKTTF
YCNGLKLKYYYMPFGSGATICPGRLFAIHEIKQFLILMLSYFELELIAKC
PPLDQSRAGLGILPPLNDIEFKYKFKHHH
Ligand information
Ligand ID0GV
InChIInChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)21-9-10-22-25-23(12-14-27(21,22)5)26(4)13-11-20(28)15-19(26)16-24(25)29/h16-18,20-23,25,28H,6-15H2,1-5H3/t18-,20+,21-,22+,23+,25+,26+,27-/m1/s1
InChIKeyYIKKMWSQVKJCOP-ABXCMAEBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)CCCC(C)C1CCC2C1(CCC3C2C(=O)C=C4C3(CCC(C4)O)C)C
OpenEye OEToolkits 1.7.6C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C=C4[C@@]3(CC[C@@H](C4)O)C)C
ACDLabs 12.01O=C1C=C4C(C3C1C2C(C(C(C)CCCC(C)C)CC2)(C)CC3)(CCC(O)C4)C
CACTVS 3.370CC(C)CCC[CH](C)[CH]1CC[CH]2[CH]3[CH](CC[C]12C)[C]4(C)CC[CH](O)CC4=CC3=O
CACTVS 3.370CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]4(C)CC[C@H](O)CC4=CC3=O
FormulaC27 H44 O2
Name(3beta,8alpha,9beta)-3-hydroxycholest-5-en-7-one;
7-ketocholesterol
ChEMBLCHEMBL1278177
DrugBank
ZINCZINC000005758789
PDB chain3v8d 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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PDB3v8d Crystal structure of human CYP7A1 in complex with 7-ketocholesterol
Resolution1.9 Å
Binding residue
(original residue number in PDB)		H101 I114 I125 R260 T278 V281 W284 S360 G485 L486
Binding residue
(residue number reindexed from 1)		H78 I91 I102 R237 T255 V258 W261 S337 G459 L460
Annotation score5
Enzymatic activity
Catalytic site (original residue number in PDB) N289 F437 C444
Catalytic site (residue number reindexed from 1) N266 F414 C421
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:3v8d, PDBe:3v8d, PDBj:3v8d
PDBsum3v8d
PubMed
UniProtP22680|CP7A1_HUMAN Cytochrome P450 7A1 (Gene Name=CYP7A1)

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