Structure of PDB 5tv3 Chain F Binding Site BS02

Receptor Information

>5tv3 Chain F (length=222) Species: 85962 (Helicobacter pylori 26695)

WDYKNENGPHRWDKLHKDFEVCKSGKSQSPINIEHYYHTQADLQFKYAAS
KPKAVFFTHHTLKASFEPTNHINYRGHDYVLDNVHFHAPMEFLINNKTRP
LSAHFVHKDAKGRLLVLAIGFEEGKENPNLDPILEGIQKKQNFKEVALDA
FLPKSINYYHFNGSLTAPPCTEGVAWFVIEEPLEVSAKQLAEIKKRMKNS
PNQRPVQPDYNTVIIKSSAETR

Ligand information

• Ligand ID: 7L3
• InChI: InChI=1S/C13H18N4O4S3/c1-13(2,3)9-5-7-10(8-6-9)24(20,21)16-11-17(4)15-12(22-11)23(14,18)19/h5-8H,1-4H3,(H2,14,18,19)/b16-11-
• InChIKey: NSQKDLKNBCRMRT-WJDWOHSUSA-N
• SMILES:
  OpenEye OEToolkits 2.0.6: CC(C)(C)c1ccc(cc1)S(=O)(=O)N=C2N(N=C(S2)S(=O)(=O)N)C
  ACDLabs 12.01: CC(C)(c1ccc(cc1)S(=O)(=O)\N=C2/SC(S(=O)(N)=O)=NN2C)C
  OpenEye OEToolkits 2.0.6: CC(C)(C)c1ccc(cc1)S(=O)(=O)/N=C\2/N(N=C(S2)S(=O)(=O)N)C
  CACTVS 3.385: CN1N=C(SC1=N[S](=O)(=O)c2ccc(cc2)C(C)(C)C)[S](N)(=O)=O
• Formula: C13 H18 N4 O4 S3
• Name: (5Z)-5-{[(4-tert-butylphenyl)sulfonyl]imino}-4-methyl-4,5-dihydro-1,3,4-thiadiazole-2-sulfonamide
• PDB chain: 5tv3 Chain F Residue 302

Receptor-Ligand Complex Structure

Structure summary

• PDB: 5tv3 Structure-Activity Relationship for Sulfonamide Inhibition of Helicobacter pylori alpha-Carbonic Anhydrase.
• Resolution: 2.9 Å
• Binding residue (original residue number in PDB): N108 H110 H112 H129 V131 K133 L139 L190 T191 A192
• Binding residue (residue number reindexed from 1): N83 H85 H87 H104 V106 K108 L114 L165 T166 A167
• Annotation score: 1

Enzymatic activity

• Catalytic site (original residue number in PDB): H85 H110 H112 E116 H129 T191
• Catalytic site (residue number reindexed from 1): H60 H85 H87 E91 H104 T166
• 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:5tv3, PDBe:5tv3, PDBj:5tv3
• PDBsum: 5tv3
• PubMed: 28002963
• UniProt: A0A0M3KL20