Structure of PDB 5tuo Chain F Binding Site BS01

Receptor Information
>5tuo Chain F (length=199) Species: 85962 (Helicobacter pylori 26695) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
WDYENGPHRWDKLHKDFEVCKSGKSQSPINIEHYYHTQADLQFKYAASKP
KAVFFTHHTLKASFEPTNHINYRGHDYVLDNVHFHAPMEFLINNKLSAHF
VHKDAKGRLLVLAIGFENPNLDPILEGIQKEVALDAFLPKSINYYHFNGS
LTAPPCTEGVAWFVIVSAKQLAEIKKRMPNQRPVQPDYNTVIIKSSAET
Ligand information
Ligand IDZN
InChIInChI=1S/Zn/q+2
InChIKeyPTFCDOFLOPIGGS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341[Zn++]
ACDLabs 10.04
OpenEye OEToolkits 1.5.0		[Zn+2]
FormulaZn
NameZINC ION
ChEMBLCHEMBL1236970
DrugBankDB14532
ZINC
PDB chain5tuo Chain F Residue 301 [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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PDB5tuo Structure-Activity Relationship for Sulfonamide Inhibition of Helicobacter pylori alpha-Carbonic Anhydrase.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		H110 H112 H129
Binding residue
(residue number reindexed from 1)		H83 H85 H99
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) H85 H110 H112 E116 H129 T191
Catalytic site (residue number reindexed from 1) H58 H83 H85 E89 H99 T152
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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