Structure of PDB 4ygf Chain H Binding Site BS02

Receptor Information
>4ygf Chain H (length=225) Species: 85962 (Helicobacter pylori 26695) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WDYKNKENGPHRWDKLHKDFEVCKSGKSQSPINIEHYYHTQDKADLQFKY
AASKPKAVFFTHHTLKASFEPTNHINYRGHDYVLDNVHFHAPMEFLINNK
TRPLSAHFVHKDAKGRLLVLAIGFEEGKENPNLDPILEGIQKKQNFKEVA
LDAFLPKSINYYHFNGSLTAPPCTEGVAWFVIEEPLEVSAKQLAEIKKRM
KNSPNQRPVQPDYNTVIIKSSAETR
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 chain4ygf Chain H Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4ygf Structural Basis for the Inhibition of Helicobacter pylori alpha-Carbonic Anhydrase by Sulfonamides.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		H110 H129 V131 L190 T191
Binding residue
(residue number reindexed from 1)		H88 H107 V109 L168 T169
Annotation score1
Binding affinityMOAD: Ki=21nM
Enzymatic activity
Catalytic site (original residue number in PDB) H85 H110 H112 E116 H129 T191
Catalytic site (residue number reindexed from 1) H63 H88 H90 E94 H107 T169
Enzyme Commision number ?
Gene Ontology
Molecular Function
GO:0004089 carbonate dehydratase activity
GO:0008270 zinc ion binding
GO:0046872 metal ion binding

View graph for
Molecular Function
External links
PDB RCSB:4ygf, PDBe:4ygf, PDBj:4ygf
PDBsum4ygf
PubMed26010545
UniProtA0A0M3KL20

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