Structure of PDB 5tt8 Chain B Binding Site BS02

Receptor Information
>5tt8 Chain B (length=221) Species: 85962 (Helicobacter pylori 26695) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
TKWDYKNKENGPHRWDKLHKDFEVCKSGKSQSPINIEHYYHTADLQFKYA
ASKPKAVFFTHHTLKASFEPTNHINYRGHDYVLDNVHFHAPMEFLINNKT
RPLSAHFVHKDAKGRLLVLAIGFEEGKENPNLDPILEGIQNFKEVALDAF
LPKSINYYHFNGSLTAPPCTEGVAWFVIEEPLEVSAKQLAEIKKRMKNSP
NQRPVQPDYNTVIIKSSAETR
Ligand information
Ligand IDD8W
InChIInChI=1S/C8H8N4O4S3/c9-18(13,14)8-11-10-7(17-8)12-19(15,16)6-4-2-1-3-5-6/h1-5H,(H,10,12)(H2,9,13,14)
InChIKeyPWDGTQXZLNDOKS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341N[S](=O)(=O)c1sc(N[S](=O)(=O)c2ccccc2)nn1
ACDLabs 10.04O=S(=O)(c1nnc(s1)NS(=O)(=O)c2ccccc2)N
OpenEye OEToolkits 1.5.0c1ccc(cc1)S(=O)(=O)Nc2nnc(s2)S(=O)(=O)N
FormulaC8 H8 N4 O4 S3
Name5-[(phenylsulfonyl)amino]-1,3,4-thiadiazole-2-sulfonamide
ChEMBLCHEMBL73962
DrugBankDB07050
ZINCZINC000004194731
PDB chain5tt8 Chain B 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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PDB5tt8 Structure-Activity Relationship for Sulfonamide Inhibition of Helicobacter pylori alpha-Carbonic Anhydrase.
Resolution2.4 Å
Binding residue
(original residue number in PDB)		N108 H110 H112 H129 V131 L190 T191
Binding residue
(residue number reindexed from 1)		N85 H87 H89 H106 V108 L164 T165
Annotation score1
Binding affinityMOAD: Ki=315nM
Enzymatic activity
Catalytic site (original residue number in PDB) H85 H110 H112 E116 H129 T191
Catalytic site (residue number reindexed from 1) H62 H87 H89 E93 H106 T165
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:5tt8, PDBe:5tt8, PDBj:5tt8
PDBsum5tt8
PubMed28002963
UniProtA0A0M3KL20

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