Structure of PDB 5tuo Chain C Binding Site BS02

Receptor Information
>5tuo Chain C (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 ID1SA
InChIInChI=1S/C2H4N4O2S2/c3-1-5-6-2(9-1)10(4,7)8/h(H2,3,5)(H2,4,7,8)
InChIKeyVGMVBPQOACUDRU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(c1nnc(s1)N)N
CACTVS 3.341Nc1sc(nn1)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0c1(nnc(s1)S(=O)(=O)N)N
FormulaC2 H4 N4 O2 S2
Name5-AMINO-1,3,4-THIADIAZOLE-2-SULFONAMIDE
ChEMBLCHEMBL265674
DrugBank
ZINCZINC000016969869
PDB chain5tuo Chain C Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5tuo Structure-Activity Relationship for Sulfonamide Inhibition of Helicobacter pylori alpha-Carbonic Anhydrase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H84 H110 H112 L190 T191 A192
Binding residue
(residue number reindexed from 1)		H63 H89 H91 L169 T170 A171
Annotation score1
Binding affinityMOAD: Ki=323nM
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 4.2.1.1: carbonic anhydrase.
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:5tuo, PDBe:5tuo, PDBj:5tuo
PDBsum5tuo
PubMed28002963
UniProtA0A0M3KL20

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