Structure of PDB 4kew Chain B Binding Site BS02

Receptor Information
>4kew Chain B (length=443) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KEMPQPLKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQRL
IKEACDESRFDKNLSQALKFVRDFFGDGLFTSWTHEKNWKKAHNILLPSF
SQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLCG
FNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQE
DIKVMNDLVDKIIADRKSDDLLTHMLNGKDPETGEPLDDENIRYQIITFL
IAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVKQLK
YVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQLHR
DKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHEATL
VLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPL
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 B Residue 502 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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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)		V26 F87 L188 A264 A328 P329 L437
Binding residue
(residue number reindexed from 1)		V19 F80 L181 A252 A316 P317 L425
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) T256 F381 C388
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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