Structure of PDB 3tqu Chain A Binding Site BS01

Receptor Information

>3tqu Chain A (length=197) Species: 227377 (Coxiella burnetii RSA 493)

MLEIVLASQNSSKLAEMQELLRDLEIKFIPQTEFSVPDIEETGSTFVENA
IIKARHAAKQTGLPALADDSGLTIAALNSAPGVFSSRYAGKNATDAERIQ
KVLEALEAADDSDRSASFHCVIALMENENDPAPLICHGVWEGEIAREPRG
KNGFGYDPIFYVPSHQRTAAELDPQEKNAISHRGQALEQLSTVLTEA

Ligand information

• Ligand ID: CA
• InChI: InChI=1S/Ca/q+2
• InChIKey: BHPQYMZQTOCNFJ-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Ca++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Ca+2]
• Formula: Ca
• Name: CALCIUM ION
• DrugBank: DB14577
• PDB chain: 3tqu Chain A Residue 201

Receptor-Ligand Complex Structure

Structure summary

• PDB: 3tqu Structural genomics for drug design against the pathogen Coxiella burnetii.
• Resolution: 1.9 Å
• Binding residue (original residue number in PDB): E41 D69
• Binding residue (residue number reindexed from 1): E41 D69
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 3.6.1.66: XTP/dITP diphosphatase.

Gene Ontology

Molecular Function

• GO:0000166 nucleotide binding
• GO:0003674 molecular_function
• GO:0016787 hydrolase activity
• GO:0017111 ribonucleoside triphosphate phosphatase activity
• GO:0035870 dITP diphosphatase activity
• GO:0036220 ITP diphosphatase activity
• GO:0036222 XTP diphosphatase activity
• GO:0046872 metal ion binding
• GO:0047429 nucleoside triphosphate diphosphatase activity

Biological Process

• GO:0008150 biological_process
• GO:0009117 nucleotide metabolic process
• GO:0009143 nucleoside triphosphate catabolic process
• GO:0009146 purine nucleoside triphosphate catabolic process

Cellular Component

• GO:0005737 cytoplasm
• GO:0005829 cytosol

External links

• PDB: RCSB:3tqu, PDBe:3tqu, PDBj:3tqu
• PDBsum: 3tqu
• PubMed: 26033498
• UniProt: Q83FA3|IXTPA_COXBU dITP/XTP pyrophosphatase (Gene Name=CBU_0043)