Structure of PDB 4x5s Chain A Binding Site BS01

Receptor Information

>4x5s Chain A (length=223) Species: 309806 (Sulfurihydrogenibium azorense)

HWSYEGENGPENWAKLNPEYFWCNLKNQSPVDISDNYKVHAKLEKLHINY
NKAVNPEIVNNGHTIQVNVLEDFKLNIKGKEYHLKQFHFHAPSEHTVNGK
YYPLEMHLVHKDKDGNIAVIGVFFKEGKANPELDKVFKNALKEEGSKVFD
GSININALLPPVKNYYTYSGSLTTPPCTEGVLWIVLKQPITASKQQIELF
KSIMKHNNNRPTQPINSRYILES

Ligand information

• Ligand ID: ZN
• InChI: InChI=1S/Zn/q+2
• InChIKey: PTFCDOFLOPIGGS-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: [Zn++]
  ACDLabs 10.04
  OpenEye OEToolkits 1.5.0: [Zn+2]
• Formula: Zn
• Name: ZINC ION
• ChEMBL: CHEMBL1236970
• DrugBank: DB14532
• PDB chain: 4x5s Chain A Residue 301

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4x5s Crystal structure of the most catalytically effective carbonic anhydrase enzyme known, SazCA from the thermophilic bacterium Sulfurihydrogenibium azorense.
• Resolution: 1.95 Å
• Binding residue (original residue number in PDB): H89 H91 H108
• Binding residue (residue number reindexed from 1): H88 H90 H107
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H64 H89 H91 E95 H108 T174
• Catalytic site (residue number reindexed from 1): H63 H88 H90 E94 H107 T173
• Enzyme Commision number: 4.2.1.1: carbonic anhydrase.

Gene Ontology

Molecular Function

• GO:0004089 carbonate dehydratase activity
• GO:0008270 zinc ion binding
• GO:0016829 lyase activity
• GO:0016836 hydro-lyase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006730 one-carbon metabolic process

External links

• PDB: RCSB:4x5s, PDBe:4x5s, PDBj:4x5s
• PDBsum: 4x5s
• PubMed: 25817590
• UniProt: C1DTU5