Structure of PDB 5tt8 Chain A Binding Site BS02

Receptor Information
>5tt8 Chain A (length=201) Species: 85962 (Helicobacter pylori 26695) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ENGPHRWDKLHKDFEVCKSGKSQSPINIEHYYHTQDKADLQFKYAASKAV
FFTHHTLKASFEPTNHINYRGHDYVLDNVHFHAPMEFLINNKTRPLSAHF
VHLVLAIGFEEGKENPNLDPILNFKEVALDAFLPKSINYYHFNGSLTAPP
CTEGVAWFVIEEPLEVSAKQLAEIKKRMKNSPNQRPVQPDYNTVIIKSSA
E
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 A 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)		K88 D107 N108 H110 H112 H129 L190 T191 W201
Binding residue
(residue number reindexed from 1)		K58 D77 N78 H80 H82 H99 L146 T147 W157
Annotation score1
Binding affinityMOAD: Ki=315nM
PDBbind-CN: -logKd/Ki=6.50,Ki=315nM
Enzymatic activity
Catalytic site (original residue number in PDB) H85 H110 H112 E116 H129 T191
Catalytic site (residue number reindexed from 1) H55 H80 H82 E86 H99 T147
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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