Structure of PDB 7wy2 Chain B Binding Site BS01

Receptor Information
>7wy2 Chain B (length=454) Species: 1404 (Priestia megaterium) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
IKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRY
LSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLATSWTHEKNWKKAHN
ILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLD
TIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRANPDDPAYDEN
KRQFQEDIKVMNDLVDKIIADRKASGEQSDDLLTHMLNGKDPETGEPLDD
ENIRYQIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDP
VPSYKQVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGD
ELMVLIPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACI
GQQFALHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSK
KIPL
Ligand information
Ligand IDMI9
InChIInChI=1S/C34H38N4O4.Mo.O/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25;;/h13-16H,7-12H2,1-6H3,(H4,35,36,37,38,39,40,41,42);;/q;+2;/p-2/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-;;
InChIKeyBVPDTXBFNWLJAZ-HXFTUNQESA-L
SMILES
SoftwareSMILES
CACTVS 3.385CCC1=C(C)C2=NC1=Cc3n4c(C=C5N=C(C=C6[N](C(=C2)C(=C6CCC(O)=O)C)[Mo]4=O)C(=C5C)CCC(O)=O)c(CC)c3C
CACTVS 3.385CCC1=C(C)C2=NC1=Cc3n4c(C=C5N=C(C=C6[N@](C(=C2)C(=C6CCC(O)=O)C)[Mo]4=O)C(=C5C)CCC(O)=O)c(CC)c3C
OpenEye OEToolkits 2.0.6CCc1c(c2n3c1C=C4C(=C(C5=[N]4[Mo]36(=O)[N]7=C(C=C8N6C(=C5)C(=C8C)CCC(=O)O)C(=C(C7=C2)CC)C)CCC(=O)O)C)C
FormulaC34 H36 Mo N4 O5
NameOxomolybdenum Mesoporphyrin IX
ChEMBL
DrugBank
ZINC
PDB chain7wy2 Chain B Residue 501 [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]
PDB7wy2 A Compound I Mimic Reveals the Transient Active Species of a Cytochrome P450 Enzyme: Insight into the Stereoselectivity of P450-Catalysed Oxidations.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		K69 L86 A87 W96 F107 A264 T268 F331 P392 F393 R398 C400 I401 G402 A406
Binding residue
(residue number reindexed from 1)		K68 L85 A86 W95 F106 A263 T267 F330 P391 F392 R397 C399 I400 G401 A405
Annotation score2
Enzymatic activity
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:7wy2, PDBe:7wy2, PDBj:7wy2
PDBsum7wy2
PubMed36519803
UniProtP14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)

[Back to BioLiP]