Structure of PDB 4ygf Chain E Binding Site BS02

Receptor Information
>4ygf Chain E (length=226) Species: 85962 (Helicobacter pylori 26695) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWDYKNKENGPHRWDKLHKDFEVCKSGKSQSPINIEHYYHTQDKADLQFK
YAASKPKAVFFTHHTLKASFEPTNHINYRGHDYVLDNVHFHAPMEFLINN
KTRPLSAHFVHKDAKGRLLVLAIGFEEGKENPNLDPILEGIQKKQNFKEV
ALDAFLPKSINYYHFNGSLTAPPCTEGVAWFVIEEPLEVSAKQLAEIKKR
MKNSPNQRPVQPDYNTVIIKSSAETR
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 E Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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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)		K88 H110 H112 H129 L190 T191 W201
Binding residue
(residue number reindexed from 1)		K67 H89 H91 H108 L169 T170 W180
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) H64 H89 H91 E95 H108 T170
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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