Structure of PDB 8sg5 Chain A Binding Site BS04

Receptor Information
>8sg5 Chain A (length=456) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ALYGTRTHGLFKRLGIPGPTPLPLLGNVLSYRQGLWKFDTECYKKYGKMW
GTYEGQLPVLAITDPDVIRTVLVKECYSVFTNRRSLGPVGFMKSAISLAE
DEEWKRIRSLLSPTFTSGKLKEMFPIIAQYGDVLVRNLRREAEKGKPVTL
KDIFGAYSMDVITGTSFGVNIDSLNNPQDPFVESTKKFLKFGFLDPLFLS
IILFPFLTPVFEALNVSLFPKDTINFLSKSVNRMKKSDFLQLMIDSQKAL
SDLELAAQSIIFIFAGYETTSSVLSFTLYELATHPDVQQKLQKEIDAVLP
NKAPPTYDAVVQMEYLDMVVNETLRLFPVAIRLERTCKKDVEINGVFIPK
GSMVVIPTYALHHDPKYWTEPEEFRPERFSKKKDSIDPYIYTPFGTGPRN
CIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLDTQGLLQPEKPIVL
KVDSRD
Ligand information
Ligand IDCL6
InChIInChI=1S/C22H17ClN2/c23-21-14-8-7-13-20(21)22(25-16-15-24-17-25,18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-17H
InChIKeyVNFPBHJOKIVQEB-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)C(c2ccccc2)(c3ccccc3Cl)n4ccnc4
ACDLabs 10.04Clc1ccccc1C(c2ccccc2)(c3ccccc3)n4ccnc4
CACTVS 3.341Clc1ccccc1C(n2ccnc2)(c3ccccc3)c4ccccc4
FormulaC22 H17 Cl N2
Name1-[(2-CHLOROPHENYL)(DIPHENYL)METHYL]-1H-IMIDAZOLE;
CLOTRIMAZOLE
ChEMBLCHEMBL104
DrugBankDB00257
ZINCZINC000003807804
PDB chain8sg5 Chain A Residue 604 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8sg5 Differential Effects of Clotrimazole on X-Ray Crystal Structures of Human Cytochrome P450 (CYP) 3A5 and 3A4.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		Y53 E76 R106 F213 G214 F215 L216 D217 T478 G480
Binding residue
(residue number reindexed from 1)		Y31 E54 R84 F191 G192 F193 L194 D195 T438 G440
Annotation score1
Enzymatic activity
Enzyme Commision number 1.14.14.1: unspecific monooxygenase.
Gene Ontology
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:8sg5, PDBe:8sg5, PDBj:8sg5
PDBsum8sg5
PubMed37770228
UniProtP20815|CP3A5_HUMAN Cytochrome P450 3A5 (Gene Name=CYP3A5)

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