Structure of PDB 7wde Chain A Binding Site BS03

Receptor Information

>7wde Chain A (length=449) Species: 1404 (Priestia megaterium)

IKEMPQPKTFGELKNLPLLNTDKPVQALMKIADELGEIFKFEAPGRVTRY
LSSQRLIKEACDESRFDKNLSQALKFVRDFAGDGLLTSWTHEKNWKKAHN
ILLPSFSQQAMKGYHAMMVDIAVQLVQKWERLNADEHIEVPEDMTRLTLD
TIGLCGFNYRFNSFYRDQPHPFITSMVRALDEAMNKLQRADDPAYDENKR
QFQEDIKVMNDLVDKIIADRKAQSDDLLTHMLNGKDPETGEPLDDENIRY
QIITFLIAGHETTSGLLSFALYFLVKNPHVLQKAAEEAARVLVDPVPSYK
QVKQLKYVGMVLNEALRLWPTAPAFSLYAKEDTVLGGEYPLEKGDELMVL
IPQLHRDKTIWGDDVEEFRPERFENPSAIPQHAFKPFGNGQRACIGQQFA
LHEATLVLGMMLKHFDFEDHTNYELDIKETLTLKPEGFVVKAKSKKIPL

Ligand information

• Ligand ID: HOA
• InChI: InChI=1S/H3NO/c1-2/h2H,1H2
• InChIKey: AVXURJPOCDRRFD-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341
  OpenEye OEToolkits 1.5.0: NO
  ACDLabs 10.04: ON
• Formula: H3 N O
• Name: HYDROXYAMINE
• ChEMBL: CHEMBL1191361
• PDB chain: 7wde Chain A Residue 503

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7wde Crystal structure of the P450 BM3 heme domain mutant F87A in complex with N-imidazolyl-hexanoyl-L-phenylalanine and hydroxylamine
• Resolution: 2.11 Å
• Binding residue (original residue number in PDB): A264 T268
• Binding residue (residue number reindexed from 1): A258 T262
• Annotation score: 1

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

External links

• PDB: RCSB:7wde, PDBe:7wde, PDBj:7wde
• PDBsum: 7wde
• UniProt: P14779|CPXB_PRIM2 Bifunctional cytochrome P450/NADPH--P450 reductase (Gene Name=cyp102A1)