Structure of PDB 4x5s Chain A Binding Site BS02

Receptor Information
>4x5s Chain A (length=223) Species: 309806 (Sulfurihydrogenibium azorense) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HWSYEGENGPENWAKLNPEYFWCNLKNQSPVDISDNYKVHAKLEKLHINY
NKAVNPEIVNNGHTIQVNVLEDFKLNIKGKEYHLKQFHFHAPSEHTVNGK
YYPLEMHLVHKDKDGNIAVIGVFFKEGKANPELDKVFKNALKEEGSKVFD
GSININALLPPVKNYYTYSGSLTTPPCTEGVLWIVLKQPITASKQQIELF
KSIMKHNNNRPTQPINSRYILES
Ligand information
Ligand IDAZM
InChIInChI=1S/C4H6N4O3S2/c1-2(9)6-3-7-8-4(12-3)13(5,10)11/h1H3,(H2,5,10,11)(H,6,7,9)
InChIKeyBZKPWHYZMXOIDC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)Nc1nnc(s1)S(=O)(=O)N
CACTVS 3.341CC(=O)Nc1sc(nn1)[S](N)(=O)=O
ACDLabs 10.04O=S(=O)(c1nnc(s1)NC(=O)C)N
FormulaC4 H6 N4 O3 S2
Name5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE
ChEMBLCHEMBL20
DrugBankDB00819
ZINCZINC000003813042
PDB chain4x5s Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4x5s Crystal structure of the most catalytically effective carbonic anhydrase enzyme known, SazCA from the thermophilic bacterium Sulfurihydrogenibium azorense.
Resolution1.95 Å
Binding residue
(original residue number in PDB)		H89 L173 T174 T175
Binding residue
(residue number reindexed from 1)		H88 L172 T173 T174
Annotation score1
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

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:4x5s, PDBe:4x5s, PDBj:4x5s
PDBsum4x5s
PubMed25817590
UniProtC1DTU5

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