Structure of PDB 3dax Chain B Binding Site BS01

Receptor Information
>3dax Chain B (length=470) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SRRRQTGEPPLENGLIPYLGCALQFGANPLEFLRANQRKHGHVFTCKLMG
KYVHFITNPLSYHKVLCHGKYFDWKKFHFATSAKAFGHRSIDPMDGNTTE
NINDTFIKTLQGHALNSLTESMMENLQRIMRAAWVTEGMYSFCYRVMFEA
GYLTIFGRDLTRRDTQKAHILNNLDNFKQFDKVFPALVAGLPIHMFRTAH
NAREKLAESLRHENLQKRESISELISLRMFLNDTLSTFDDLEKAKTHLVV
LWASQANTIPATFWSLFQMIRNPEAMKAATEEVKRTLENAGQKVSLEGNP
ICLSQAELNDLPVLDSIIKESLRLSSASLNIRTAKEDFTLHLEDGSYNIR
KDDIIALYPQLMHLDPEIYPDPLTFKYDRYLDENGKTKTTFYCNGLKLKY
YYMPFGSGATICPGRLFAIHEIKQFLILMLSYFELELIEGQAKCPPLDQS
RAGLGILPPLNDIEFKYKFK
Ligand information
Ligand IDHEM
InChIInChI=1S/C34H34N4O4.Fe/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42);/q;+2/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;
InChIKeyKABFMIBPWCXCRK-RGGAHWMASA-L
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c2n3c(c1CCC(=O)O)C=C4C(=C(C5=[N]4[Fe]36[N]7=C(C=C8N6C(=C5)C(=C8C)C=C)C(=C(C7=C2)C)C=C)C)CCC(=O)O
CACTVS 3.385CC1=C(CCC(O)=O)C2=Cc3n4[Fe]5|6|N2=C1C=c7n5c(=CC8=N|6C(=Cc4c(C)c3CCC(O)=O)C(=C8C=C)C)c(C)c7C=C
ACDLabs 12.01C=1c3c(c(c4C=C5C(=C(C=6C=C7C(=C(C8=CC=2C(=C(C=1N=2[Fe](n34)(N5=6)N78)CCC(=O)O)C)\C=C)C)\C=C)C)C)CCC(=O)O
FormulaC34 H32 Fe N4 O4
NamePROTOPORPHYRIN IX CONTAINING FE;
HEME
ChEMBL
DrugBankDB18267
ZINC
PDB chain3dax Chain B Residue 601 [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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PDB3dax Crystal structure of human CYP7A1
Resolution2.15 Å
Binding residue
(original residue number in PDB)		F129 L133 A285 S286 N289 T290 P436 F437 T442 C444 P445 G446 A450 I488
Binding residue
(residue number reindexed from 1)		F106 L110 A253 S254 N257 T258 P404 F405 T410 C412 P413 G414 A418 I456
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) N289 F437 C444
Catalytic site (residue number reindexed from 1) N257 F405 C412
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:3dax, PDBe:3dax, PDBj:3dax
PDBsum3dax
PubMed
UniProtP22680|CP7A1_HUMAN Cytochrome P450 7A1 (Gene Name=CYP7A1)

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