Structure of PDB 3x1n Chain A Binding Site BS04

Receptor Information

>3x1n Chain A (length=298) Species: 420246 (Geobacillus thermodenitrificans NG80-2)

IAAHKGVNQAPVPLKMERVGPHDVHIEMTAQITDIEIDKGKIYKAWTFNG
QAPGPLVVVNEGDTIHFTLKNMDPVVPHSMDFHAVHASPSKDFIDVMPNK
SGTFTYPANKPGVFMYHAGTKPVLQHIANGMHGVIIVKPKNGYPTDKEVD
REYVLIQNEWYKYNDMNDFQNGVPSYVVFSSKALKPGDPNTNGDTFTLKE
KPLLAKVGEKIRLYINNVGPNEVSSFHVVGTVFDDVYLDGNPNNHLQGMQ
TVMLPASGGAVVEFTVTRPGTYPIVTHQFNHAQKGAVAMLKVTETGED

Ligand information

• Ligand ID: NO2
• InChI: InChI=1S/HNO2/c2-1-3/h(H,2,3)/p-1
• InChIKey: IOVCWXUNBOPUCH-UHFFFAOYSA-M
• SMILES:
  ACDLabs 10.04
  CACTVS 3.341: [O-]N=O
  OpenEye OEToolkits 1.5.0: N(=O)[O-]
• Formula: N O2
• Name: NITRITE ION
• DrugBank: DB12529
• PDB chain: 3x1n Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3x1n High-temperature and high-resolution crystallography of thermostable copper nitrite reductase.
• Resolution: 1.55 Å
• Binding residue (original residue number in PDB): D98 H100 H134
• Binding residue (residue number reindexed from 1): D81 H83 H117
• Annotation score: 5

Enzymatic activity

• Catalytic site (original residue number in PDB): H95 D98 H100 H134 A135 H143 M148 H244 Q267 T268 H294
• Catalytic site (residue number reindexed from 1): H78 D81 H83 H117 A118 H126 M131 H227 Q250 T251 H277
• Enzyme Commision number: 1.7.2.1: nitrite reductase (NO-forming).

Gene Ontology

Molecular Function

• GO:0005507 copper ion binding
• GO:0016491 oxidoreductase activity
• GO:0050421 nitrite reductase (NO-forming) activity

External links

• PDB: RCSB:3x1n, PDBe:3x1n, PDBj:3x1n
• PDBsum: 3x1n
• PubMed: 25563214
• UniProt: A4IL26