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Receptor Information

>7sv2 Chain C (length=456) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

THGLFKRLGIPGPTPLPLLGNVLSYRQGLWKFDTECYKKYGKMWGTYEGQ
LPVLAITDPDVIRTVLVKECYSVFTNRRSLGPVGFMKSAISLAEDEEWKR
IRSLLSPTFTSGKLKEMFPIIAQYGDVLVRNLRREAEKGKPVTLKDIFGA
YSMDVITGTSFGVNIDSLNNPQDPFVESTKKFLKFGFLDPLFLSIILFPF
LTPVFEALNVSLFPKDTINFLSKSVNRMKKSRLDFLQLMIDSQNSKEKAL
SDLELAAQSIIFIFAGYETTSSVLSFTLYELATHPDVQQKLQKEIDAVLP
NKAPPTYDAVVQMEYLDMVVNETLRLFPVAIRLERTCKKDVEINGVFIPK
GSMVVIPTYALHHDPKYWTEPEEFRPERFSKKKDSIDPYIYTPFGTGPRN
CIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLDTQGLLQPEKPIVL
KVDSRD

Ligand ID

MWY

InChI

InChI=1S/C24H38N4O4S/c1-6-22(4)11-16(32-17(30)12-33-21-26-20(25)27-28-21)23(5)13(2)7-9-24(14(3)19(22)31)10-8-15(29)18(23)24/h13-14,16,18-19,31H,6-12H2,1-5H3,(H3,25,26,27,28)/t13-,14+,16-,18+,19+,22-,23+,24+/m1/s1

InChIKey

FMHQJXGMLMSMLC-WBUYAQKGSA-N

SMILES

Software	SMILES
CACTVS 3.385	CC[C]1(C)C[CH](OC(=O)CSc2n[nH]c(N)n2)[C]3(C)[CH](C)CC[C]4(CCC(=O)[CH]34)[CH](C)[CH]1O
OpenEye OEToolkits 2.0.7	CCC1(CC(C2(C(CCC3(C2C(=O)CC3)C(C1O)C)C)C)OC(=O)CSc4nc([nH]n4)N)C
OpenEye OEToolkits 2.0.7	CC[C@@]1(C[C@H]([C@@]2([C@@H](CC[C@@]3([C@H]2C(=O)CC3)[C@H]([C@@H]1O)C)C)C)OC(=O)CSc4nc([nH]n4)N)C
ACDLabs 12.01	CCC3(C)CC(OC(CSc1nnc(N)n1)=O)C2(C4C(CCC2C)(C(C3O)C)CCC4=O)C
CACTVS 3.385	CC[C@]1(C)C[C@@H](OC(=O)CSc2n[nH]c(N)n2)[C@]3(C)[C@H](C)CC[C@]4(CCC(=O)[C@@H]34)[C@@H](C)[C@@H]1O

Formula

C24 H38 N4 O4 S

Name

(3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate

PDB chain

7sv2 Chain C Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	7sv2 Structural characterization of the homotropic cooperative binding of azamulin to human cytochrome P450 3A5.
Resolution	2.46 Å
Binding residue (original residue number in PDB)	S119 F210 L211 F304 A305 L481
Binding residue (residue number reindexed from 1)	S91 F182 L183 F264 A265 L441
Annotation score	1

Enzyme Commision number

1.14.14.1: unspecific monooxygenase.

	Molecular Function
GO:0004497	monooxygenase activity
GO:0005506	iron ion binding
GO:0005515	protein binding
GO:0008401	retinoic acid 4-hydroxylase activity
GO:0016491	oxidoreductase activity
GO:0016705	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0016712	oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen, reduced flavin or flavoprotein as one donor, and incorporation of one atom of oxygen
GO:0019825	oxygen binding
GO:0020037	heme binding
GO:0046872	metal ion binding
GO:0050649	testosterone 6-beta-hydroxylase activity
GO:0070330	aromatase activity
GO:0101020	estrogen 16-alpha-hydroxylase activity

	Biological Process
GO:0002933	lipid hydroxylation
GO:0006805	xenobiotic metabolic process
GO:0008202	steroid metabolic process
GO:0008210	estrogen metabolic process
GO:0009822	alkaloid catabolic process
GO:0042178	xenobiotic catabolic process
GO:0042572	retinol metabolic process
GO:0042573	retinoic acid metabolic process
GO:0046222	aflatoxin metabolic process
GO:0070989	oxidative demethylation

	Cellular Component
GO:0005783	endoplasmic reticulum
GO:0005789	endoplasmic reticulum membrane
GO:0016020	membrane
GO:0043231	intracellular membrane-bounded organelle

PDB	RCSB:7sv2, PDBe:7sv2, PDBj:7sv2
PDBsum	7sv2
PubMed	35398097
UniProt	P20815\|CP3A5_HUMAN Cytochrome P450 3A5 (Gene Name=CYP3A5)

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Structure of PDB 7sv2 Chain C Binding Site BS02