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Structure of PDB 1w0g Chain A Binding Site BS01

Receptor Information >1w0g Chain A (length=455) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] YGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGF YDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDE EWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKD VFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSIT VFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDFLQLMIALSDL ELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKA PPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVV VMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCI GMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKV ESRDG

Ligand information Ligand ID MYT InChI InChI=1S/C14H14N2O/c1-14(2,12-6-4-8-16-10-12)13(17)11-5-3-7-15-9-11/h3-10H,1-2H3 InChIKey FJLBFSROUSIWMA-UHFFFAOYSA-N SMILES Software SMILES ACDLabs 10.04 O=C(c1cccnc1)C(c2cccnc2)(C)C CACTVS 3.341 OpenEye OEToolkits 1.5.0 CC(C)(c1cccnc1)C(=O)c2cccnc2 Formula C14 H14 N2 O Name METYRAPONE ChEMBL CHEMBL934 DrugBank DB01011 ZINC ZINC000000001728 PDB chain 1w0g Chain A Residue 1499 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure Global view Local view Structure summary [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] [Spin on] [Spin off] [Reset] [High quality] [Low quality] [White background] [Black background] PDB 1w0g Crystal Structures of Human Cytochrome P450 3A4 Bound to Metyrapone and Progesterone Resolution 2.73 Å Binding residue (original residue number in PDB) R105 S119 A305 T309 A370 Binding residue (residue number reindexed from 1) R81 S95 A262 T266 A327 Annotation score 1 Binding affinity BindingDB: IC50=3000nM

Enzymatic activity Catalytic site (original residue number in PDB) T309 F435 C442 Catalytic site (residue number reindexed from 1) T266 F392 C399 Enzyme Commision number 1.14.14.1: unspecific monooxygenase. 1.14.14.55: quinine 3-monooxygenase. 1.14.14.56: 1,8-cineole 2-exo-monooxygenase. 1.14.14.73: albendazole monooxygenase (sufoxide-forming).

Gene Ontology Molecular Function GO:0004497 monooxygenase activity GO:0005496 steroid binding GO:0005506 iron ion binding GO:0005515 protein binding GO:0008395 steroid hydroxylase activity 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:0019899 enzyme binding GO:0020037 heme binding GO:0030343 vitamin D3 25-hydroxylase activity GO:0034875 caffeine oxidase activity GO:0046872 metal ion binding GO:0050591 quinine 3-monooxygenase activity GO:0050649 testosterone 6-beta-hydroxylase activity GO:0062181 1-alpha,25-dihydroxyvitamin D3 23-hydroxylase activity GO:0062187 anandamide 8,9 epoxidase activity GO:0062188 anandamide 11,12 epoxidase activity GO:0062189 anandamide 14,15 epoxidase activity GO:0070330 aromatase activity GO:0070576 vitamin D 24-hydroxylase activity GO:0101020 estrogen 16-alpha-hydroxylase activity GO:0101021 estrogen 2-hydroxylase activity GO:0102320 1,8-cineole 2-exo-monooxygenase activity

	Biological Process
GO:0002933	lipid hydroxylation
GO:0006629	lipid metabolic process
GO:0006631	fatty acid metabolic process
GO:0006694	steroid biosynthetic process
GO:0006706	steroid catabolic process
GO:0006805	xenobiotic metabolic process
GO:0008202	steroid metabolic process
GO:0008203	cholesterol metabolic process
GO:0008209	androgen metabolic process
GO:0008210	estrogen metabolic process
GO:0009822	alkaloid catabolic process
GO:0016098	monoterpenoid metabolic process
GO:0036378	calcitriol biosynthetic process from calciol
GO:0042178	xenobiotic catabolic process
GO:0042359	vitamin D metabolic process
GO:0042369	vitamin D catabolic process
GO:0042572	retinol metabolic process
GO:0042573	retinoic acid metabolic process
GO:0042759	long-chain fatty acid biosynthetic process
GO:0046222	aflatoxin metabolic process
GO:0070989	oxidative demethylation

	Cellular Component
GO:0005737	cytoplasm
GO:0005783	endoplasmic reticulum
GO:0005789	endoplasmic reticulum membrane
GO:0016020	membrane
GO:0043231	intracellular membrane-bounded organelle

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