Structure of PDB 3wkq Chain A Binding Site BS04

Receptor Information

>3wkq Chain A (length=299) Species: 420246 (Geobacillus thermodenitrificans NG80-2)

NVIAAHKGVNQAPVPLKMERVGPHDVHIEMTAQITDIEIDKGKIYKAWTF
NGQAPGPLVVVNEGDTIHFTLKNMDPVVPHSMDFHAVHASPSKDFIDVMP
NKSGTFTYPANKPGVFMYHCGTKPVLQHIANGMHGVIIVKPKNGYPTDKE
VDREYVLIQNEWYKYNDMNDFQNGVPSYVVFSSKALKPGDPNTNGDTFTL
KEKPLLAKVGEKIRLYINNVGPNEVSSFHVVGTVFDDVYLDGNPNNHLQG
MQTVMLPASGGAVVEFTVTRPGTYPIVTHQFNHAQKGAVAMLKVTETGE

Ligand information

• Ligand ID: CU
• InChI: InChI=1S/Cu/q+2
• InChIKey: JPVYNHNXODAKFH-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Cu+2]
  CACTVS 3.341: [Cu++]
• Formula: Cu
• Name: COPPER (II) ION
• DrugBank: DB14552
• PDB chain: 3wkq Chain A Residue 405

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3wkq Copper-containing nitrite reductase from Geobacillus thermodenitrificans in complex with formate
• Resolution: 1.15 Å
• Binding residue (original residue number in PDB): E239 H298
• Binding residue (residue number reindexed from 1): E224 H283
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H95 D98 H100 H134 C135 H143 M148 H244 Q267 T268 H294
• Catalytic site (residue number reindexed from 1): H80 D83 H85 H119 C120 H128 M133 H229 Q252 T253 H279
• 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:0046872 metal ion binding
• GO:0050421 nitrite reductase (NO-forming) activity

External links

• PDB: RCSB:3wkq, PDBe:3wkq, PDBj:3wkq
• PDBsum: 3wkq
• UniProt: A4IL26