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Structure of PDB 6ma7 Chain A Binding Site BS02

Receptor Information >6ma7 Chain A (length=463) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] GTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFY DGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEE WKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDV FGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITV FPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTDFLQLMIDSQN SSHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEE IDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEIN GMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTP FGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQ PEKPVVLKVESRD

Ligand information Ligand ID TPF InChI InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 InChIKey RFHAOTPXVQNOHP-UHFFFAOYSA-N SMILES Software SMILES ACDLabs 10.04 Fc1ccc(c(F)c1)C(O)(Cn2ncnc2)Cn3ncnc3 CACTVS 3.341 OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F OpenEye OEToolkits 1.5.0 c1cc(c(cc1F)F)C(Cn2cncn2)(Cn3cncn3)O Formula C13 H12 F2 N6 O Name 2-(2,4-DIFLUOROPHENYL)-1,3-DI(1H-1,2,4-TRIAZOL-1-YL)PROPAN-2-OL; FLUCONAZOLE; ALPHA-(2,4-DIFLUOROPHENYL)-ALPHA-(1H-1,2,4-TRIAZOLE-1-YLMETHYL)-1H-1,2,4-TRIAZOLE-1-ETHANOL; ELAZOR; TRIFLUCAN; BIOZOLENE ChEMBL CHEMBL106 DrugBank DB00196 ZINC ZINC000000004009 PDB chain 6ma7 Chain A Residue 602 [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 6ma7 Interaction of Human Drug-Metabolizing CYP3A4 with Small Inhibitory Molecules. Resolution 2.09 Å Binding residue (original residue number in PDB) R105 R212 A305 I369 A370 Binding residue (residue number reindexed from 1) R80 R187 A271 I335 A336 Annotation score 1 Binding affinity MOAD: Kd=17uM BindingDB: IC50=8000nM

Enzymatic activity 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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