Structure of PDB 5tuo Chain E Binding Site BS02

Receptor Information

>5tuo Chain E (length=228) Species: 85962 (Helicobacter pylori 26695)

NTKWDYKNKENGPHRWDKLHKDFEVCKSGKSQSPINIEHYYHTQDKADLQ
FKYAASKPKAVFFTHHTLKASFEPTNHINYRGHDYVLDNVHFHAPMEFLI
NNKTRPLSAHFVHKDAKGRLLVLAIGFEEGKENPNLDPILEGIQKKQNFK
EVALDAFLPKSINYYHFNGSLTAPPCTEGVAWFVIEEPLEVSAKQLAEIK
KRMKNSPNQRPVQPDYNTVIIKSSAETR

Ligand information

• Ligand ID: 1SA
• InChI: InChI=1S/C2H4N4O2S2/c3-1-5-6-2(9-1)10(4,7)8/h(H2,3,5)(H2,4,7,8)
• InChIKey: VGMVBPQOACUDRU-UHFFFAOYSA-N
• SMILES:
  ACDLabs 10.04: O=S(=O)(c1nnc(s1)N)N
  CACTVS 3.341: Nc1sc(nn1)[S](N)(=O)=O
  OpenEye OEToolkits 1.5.0: c1(nnc(s1)S(=O)(=O)N)N
• Formula: C2 H4 N4 O2 S2
• Name: 5-AMINO-1,3,4-THIADIAZOLE-2-SULFONAMIDE
• ChEMBL: CHEMBL265674
• ZINC: ZINC000016969869
• PDB chain: 5tuo Chain E Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5tuo Structure-Activity Relationship for Sulfonamide Inhibition of Helicobacter pylori alpha-Carbonic Anhydrase.
• Resolution: 2.5 Å
• Binding residue (original residue number in PDB): H110 H129 L190 T191
• Binding residue (residue number reindexed from 1): H91 H110 L171 T172
• Annotation score: 1
• Binding affinity: MOAD: Ki=323nM

Enzymatic activity

• Catalytic site (original residue number in PDB): H85 H110 H112 E116 H129 T191
• Catalytic site (residue number reindexed from 1): H66 H91 H93 E97 H110 T172
• 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

External links

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