Structure of PDB 4o4p Chain B Binding Site BS02

Receptor Information
>4o4p Chain B (length=446) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMPQPGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRYLSSQR
LIKEACDESRFDKNLSQALKFVRDFFGDGLVTSWTHEKNWKKAHNILLPS
FSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLDTIGLC
GFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDENKRQFQ
EDIKVMNDLVDKIIADRKASSDDLLTHMLNGKDPETGEPLDDENIRYQII
TFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYKQVK
QLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMVLIPQ
LHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFALHE
ATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPL
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 chain4o4p 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

[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]
PDB4o4p Human P450-like oxidation of diverse proton pump inhibitor drugs by 'gatekeeper' mutants of flavocytochrome P450 BM3.
Resolution1.83 Å
Binding residue
(original residue number in PDB)		A74 A264 A328 L437
Binding residue
(residue number reindexed from 1)		A68 A255 A319 L428
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) T268 F393 C400
Catalytic site (residue number reindexed from 1) T259 F384 C391
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:4o4p, PDBe:4o4p, PDBj:4o4p
PDBsum4o4p
PubMed24588219
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

[Back to BioLiP]