Structure of PDB 4kew Chain A Binding Site BS02

Receptor Information
>4kew Chain A (length=450) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYL
SSQRLIKEACDESRFDKNLSQALKFVRDFFGDGLFTSWTHEKNWKKAHNI
LLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDT
IGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENK
RQFQEDIKVMNDLVDKIIADRKASSDDLLTHMLNGKDPETGEPLDDENIR
YQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSY
KQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMV
LIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQF
ALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPL
Ligand information
Ligand ID1C6
InChIInChI=1S/C17H19N3O2S/c1-10-8-18-15(11(2)16(10)22-4)9-23-17-19-13-6-5-12(21-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20)
InChIKeyXURCIPRUUASYLR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01n2c1ccc(OC)cc1nc2SCc3ncc(c(OC)c3C)C
OpenEye OEToolkits 1.7.6Cc1cnc(c(c1OC)C)CSc2[nH]c3cc(ccc3n2)OC
CACTVS 3.370COc1ccc2nc([nH]c2c1)SCc3ncc(C)c(OC)c3C
FormulaC17 H19 N3 O2 S
Name6-methoxy-2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]sulfanyl}-1H-benzimidazole;
omeprazole;
prilosec
ChEMBLCHEMBL892
DrugBank
ZINCZINC000013603907
PDB chain4kew Chain A Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kew Key Mutations Alter the Cytochrome P450 BM3 Conformational Landscape and Remove Inherent Substrate Bias.
Resolution1.89 Å
Binding residue
(original residue number in PDB)		F87 L188 A328 P329 L437
Binding residue
(residue number reindexed from 1)		F85 L186 A323 P324 L432
Annotation score1
Binding affinityMOAD: Kd=1.67uM
Enzymatic activity
Catalytic site (original residue number in PDB) T268 F393 C400
Catalytic site (residue number reindexed from 1) T263 F388 C395
Enzyme Commision number 1.14.14.1: unspecific monooxygenase.
1.6.2.4: NADPH--hemoprotein reductase.
Gene Ontology
Molecular Function
GO:0004497 monooxygenase activity
GO:0005506 iron ion binding
GO:0016705 oxidoreductase activity, acting on paired donors, with incorporation or reduction of molecular oxygen
GO:0020037 heme binding

View graph for
Molecular Function
External links
PDB RCSB:4kew, PDBe:4kew, PDBj:4kew
PDBsum4kew
PubMed23828198
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

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