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Structure of PDB 6da3 Chain A Binding Site BS02

Receptor Information >6da3 Chain A (length=450) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure] THSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYD GQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEW KRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVF GAYSMDVITSTSFGVNIDSLNPQDPFVENTKKLPFFLSITVFPFLIPILE VLNICVFPREVTNFLRKSVKRMKESRLVDFLQLMIDSQNSHKALSDLELV AQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPT YDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMI PSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMR FALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESR

Ligand information Ligand ID G0D InChI InChI=1S/C29H35N3O3S/c1-29(2,3)35-28(34)32-25(17-22-11-6-4-7-12-22)21-36-26(18-23-13-8-5-9-14-23)27(33)31-20-24-15-10-16-30-19-24/h4-16,19,25-26H,17-18,20-21H2,1-3H3,(H,31,33)(H,32,34)/t25-,26-/m1/s1 InChIKey DPUYQVBTNSUNNA-CLJLJLNGSA-N SMILES Software SMILES ACDLabs 12.01 C(SC(Cc1ccccc1)C(=O)NCc2cnccc2)C(Cc3ccccc3)NC(=O)OC(C)(C)C OpenEye OEToolkits 2.0.6 CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)CS[C@H](Cc2ccccc2)C(=O)NCc3cccnc3 OpenEye OEToolkits 2.0.6 CC(C)(C)OC(=O)NC(Cc1ccccc1)CSC(Cc2ccccc2)C(=O)NCc3cccnc3 CACTVS 3.385 CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3 CACTVS 3.385 CC(C)(C)OC(=O)N[C@@H](CS[C@H](Cc1ccccc1)C(=O)NCc2cccnc2)Cc3ccccc3 Formula C29 H35 N3 O3 S Name tert-butyl [(2R)-1-{[(2R)-1-oxo-3-phenyl-1-{[(pyridin-3-yl)methyl]amino}propan-2-yl]sulfanyl}-3-phenylpropan-2-yl]carbamate ChEMBL DrugBank ZINC PDB chain 6da3 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 6da3 Structure-Activity Relationships of Rationally Designed Ritonavir Analogues: Impact of Side-Group Stereochemistry, Headgroup Spacing, and Backbone Composition on the Interaction with CYP3A4. Resolution 2.37 Å Binding residue (original residue number in PDB) S119 F241 I301 F304 A305 T309 Binding residue (residue number reindexed from 1) S93 F207 I255 F258 A259 T263 Annotation score 1 Binding affinity MOAD: Kd=0.063uM

Enzymatic activity Catalytic site (original residue number in PDB) T309 F435 C442 Catalytic site (residue number reindexed from 1) T263 F389 C396 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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