Structure of PDB 5tt3 Chain A Binding Site BS02

Receptor Information
>5tt3 Chain A (length=223) Species: 85962 (Helicobacter pylori 26695) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KWDYKNKENGPHRWDKLHKDFEVCKSGKSQSPINIEHYYHTQDKADLQFK
YAASKPKAVFFTHHTLKASFEPTNHINYRGHDYVLDNVHFHAPMEFLINN
KTRPLSAHFVHKDAKGRLLVLAIGFEEGKENPNLDPILEGIQNFKEVALD
AFLPKSINYYHFNGSLTAPPCTEGVAWFVIEEPLEVSAKQLAEIKKRMKN
SPNQRPVQPDYNTVIIKSSAETR
Ligand information
Ligand IDEZL
InChIInChI=1S/C9H10N2O3S2/c1-2-14-6-3-4-7-8(5-6)15-9(11-7)16(10,12)13/h3-5H,2H2,1H3,(H2,10,12,13)
InChIKeyOUZWUKMCLIBBOG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCOc1ccc2nc(sc2c1)[S](N)(=O)=O
ACDLabs 10.04O=S(=O)(c1nc2ccc(OCC)cc2s1)N
OpenEye OEToolkits 1.5.0CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N
FormulaC9 H10 N2 O3 S2
Name6-ethoxy-1,3-benzothiazole-2-sulfonamide;
Ethoxzolamide
ChEMBLCHEMBL18
DrugBankDB00311
ZINCZINC000000056721
PDB chain5tt3 Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tt3 Structure-Activity Relationship for Sulfonamide Inhibition of Helicobacter pylori alpha-Carbonic Anhydrase.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		H110 H112 H129 L190 T191 W201
Binding residue
(residue number reindexed from 1)		H89 H91 H108 L166 T167 W177
Annotation score1
Binding affinityMOAD: Ki=193nM
PDBbind-CN: -logKd/Ki=6.71,Ki=193nM
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 T167
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:5tt3, PDBe:5tt3, PDBj:5tt3
PDBsum5tt3
PubMed28002963
UniProtA0A0M3KL20

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