Structure of PDB 5tt3 Chain F Binding Site BS02

Receptor Information

>5tt3 Chain F (length=220) Species: 85962 (Helicobacter pylori 26695)

WDYKNKENGPHRWDKLHKDFEVCKSGKSQSPINIEHYYHTQDKADLQFKY
AASKPKAVFFTHHTLKASFEPTNHINYRGHDYVLDNVHFHAPMEFLINNK
TRPLSAHFVHKDAKGRLLVLAIGFEEGKENPNLDPILEGIQKEVALDAFL
PKSINYYHFNGSLTAPPCTEGVAWFVIEEPLEVSAKQLAEIKKRMKNSPN
QRPVQPDYNTVIIKSSAETR

Ligand information

• Ligand ID: EZL
• InChI: InChI=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)
• InChIKey: OUZWUKMCLIBBOG-UHFFFAOYSA-N
• SMILES:
  CACTVS 3.341: CCOc1ccc2nc(sc2c1)[S](N)(=O)=O
  ACDLabs 10.04: O=S(=O)(c1nc2ccc(OCC)cc2s1)N
  OpenEye OEToolkits 1.5.0: CCOc1ccc2c(c1)sc(n2)S(=O)(=O)N
• Formula: C9 H10 N2 O3 S2
• Name: 6-ethoxy-1,3-benzothiazole-2-sulfonamide;
  Ethoxzolamide
• ChEMBL: CHEMBL18
• DrugBank: DB00311
• ZINC: ZINC000000056721
• PDB chain: 5tt3 Chain F Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5tt3 Structure-Activity Relationship for Sulfonamide Inhibition of Helicobacter pylori alpha-Carbonic Anhydrase.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): H110 H112 L190 T191 W201
• Binding residue (residue number reindexed from 1): H88 H90 L163 T164 W174
• Annotation score: 1
• Binding affinity: MOAD: Ki=193nM

Enzymatic activity

• Catalytic site (original residue number in PDB): H85 H110 H112 E116 H129 T191
• Catalytic site (residue number reindexed from 1): H63 H88 H90 E94 H107 T164

Gene Ontology

Molecular Function

• GO:0004089 carbonate dehydratase activity
• GO:0008270 zinc ion binding
• GO:0046872 metal ion binding

External links

• PDB: RCSB:5tt3, PDBe:5tt3, PDBj:5tt3
• PDBsum: 5tt3
• PubMed: 28002963
• UniProt: A0A0M3KL20