Structure of PDB 3tr4 Chain A Binding Site BS01

Receptor Information

>3tr4 Chain A (length=169) Species: 227377 (Coxiella burnetii RSA 493)

VSAGKGIDDFNVIIEIPANGGEVKYEYDKELGFLTVDRFMPTSMRYPCNY
GFVPSTLAQDGDPLDVLVLTPVPVQPGVLMRVRALGIMKMEDEAGEDSKV
LAVPVVKACRAYEAIQSLKDISSLLLDAISHFFERYKDLEPNKWAKVKGW
EDKEAAKKEFEASIVRFKE

Ligand information

• Ligand ID: MN
• InChI: InChI=1S/Mn/q+2
• InChIKey: WAEMQWOKJMHJLA-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Mn+2]
  CACTVS 3.341: [Mn++]
• Formula: Mn
• Name: MANGANESE (II) ION
• DrugBank: DB06757
• PDB chain: 3tr4 Chain A Residue 176

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3tr4 Structural genomics for drug design against the pathogen Coxiella burnetii.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): D64 D69 D101
• Binding residue (residue number reindexed from 1): D60 D65 D97
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.6.1.1: inorganic diphosphatase.

Gene Ontology

Molecular Function

• GO:0000287 magnesium ion binding
• GO:0004427 inorganic diphosphate phosphatase activity
• GO:0016787 hydrolase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006796 phosphate-containing compound metabolic process

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol

External links

• PDB: RCSB:3tr4, PDBe:3tr4, PDBj:3tr4
• PDBsum: 3tr4
• PubMed: 26033498
• UniProt: Q83DR7