Structure of PDB 3bw3 Chain A Binding Site BS02

Receptor Information

>3bw3 Chain A (length=346) Species: 115647 (Streptomyces ansochromogenes)

SALTDLFPLPIVQAPMAGGVSVPQLAAAVCEAGGLGFLAAGYKTADGMYQ
EIKRLRGLTGRPFGVNVFMPQPELGAVEVYAHQLAGEAAWYETELGDPDG
GRDDGYDAKLAVLLDDPVPVVSFHFGVPDREVIARLRRAGTLTLVTATTP
EEARAVEAAGADAVIAQGVEAGGDQGTHRDSSEDDGAGIGLLSLLAQVRE
AVDIPVVAAGGIMRGGQIAAVLAAGADAAQLGTAFLATDESGAPGPHKRA
LTDPLFARTRLTRAFTGRPARSLVNRFLREHGPYAPAAYPDVHHLTSPLR
KAAAKAGDAQGMALWAGQGHRMARELPAGRLVEVLAAELAEARTAL

Ligand information

• Ligand ID: NIE
• InChI: InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3
• InChIKey: MCSAJNNLRCFZED-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: CC[N+]([O-])=O
  ACDLabs 10.04: [O-][N+](=O)CC
  OpenEye OEToolkits 1.5.0: CC[N+](=O)[O-]
• Formula: C2 H5 N O2
• Name: nitroethane
• ChEMBL: CHEMBL15625
• ZINC: ZINC000008637290
• PDB chain: 3bw3 Chain A Residue 371

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3bw3 Crystal structure and site-directed mutagenesis of a nitroalkane oxidase from Streptomyces ansochromogenes
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): G20 Y44 H298 R305
• Binding residue (residue number reindexed from 1): G18 Y42 H293 R300
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 1.7.3.1: nitroalkane oxidase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0004497 monooxygenase activity
• GO:0018580 nitronate monooxygenase activity
• GO:0051213 dioxygenase activity

Biological Process

• GO:0009636 response to toxic substance

External links

• PDB: RCSB:3bw3, PDBe:3bw3, PDBj:3bw3
• PDBsum: 3bw3
• PubMed: 21147069
• UniProt: Q9FDD4