Structure of PDB 4yha Chain A Binding Site BS02

Receptor Information

>4yha Chain A (length=225) Species: 85962 (Helicobacter pylori 26695)

TKWDYKNKENGPHRWDKLHKDFEVCKSGKSQSPINIEHYYHTQDKADLQF
KYAASKPKAVFFTHHTLKASFEPTNHINYRGHDYVLDNVHFHAPMEFLIN
NKTRPLSAHFVHKDAKGRLLVLAIGFEEGKENPNLDPILEGIQKKFKEVA
LDAFLPKSINYYHFNGSLTAPPCTEGVAWFVIEEPLEVSAKQLAEIKKRM
KNSPNQRPVQPDYNTVIIKSSAETR

Ligand information

• Ligand ID: MZM
• InChI: InChI=1S/C5H8N4O3S2/c1-3(10)7-4-9(2)8-5(13-4)14(6,11)12/h1-2H3,(H2,6,11,12)/b7-4-
• InChIKey: FLOSMHQXBMRNHR-DAXSKMNVSA-N
• SMILES:
  OpenEye OEToolkits 2.0.4: CC(=O)/N=C\1/N(N=C(S1)S(=O)(=O)N)C
  OpenEye OEToolkits 2.0.4: CC(=O)N=C1N(N=C(S1)S(=O)(=O)N)C
  CACTVS 3.385: CN1N=C(SC1=NC(C)=O)[S](N)(=O)=O
  ACDLabs 12.01: NS(=O)(=O)C=1S/C(N(N=1)C)=N\C(=O)C
• Formula: C5 H8 N4 O3 S2
• Name: N-(3-methyl-5-sulfamoyl-1,3,4-thiadiazol-2(3H)-ylidene)acetamide;
  Methazolamide
• ChEMBL: CHEMBL288100
• ZINC: ZINC000012503151
• PDB chain: 4yha Chain A Residue 303

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4yha Structural Basis for the Inhibition of Helicobacter pylori alpha-Carbonic Anhydrase by Sulfonamides.
• Resolution: 2.2 Å
• Binding residue (original residue number in PDB): N108 H110 H112 H129 V131 L190 T191 W201
• Binding residue (residue number reindexed from 1): N88 H90 H92 H109 V111 L168 T169 W179
• Annotation score: 1
• Binding affinity: MOAD: Ki=225nM
  PDBbind-CN: -logKd/Ki=6.65,Ki=225nM

Enzymatic activity

• Catalytic site (original residue number in PDB): H85 H110 H112 E116 H129 T191
• Catalytic site (residue number reindexed from 1): H65 H90 H92 E96 H109 T169

Gene Ontology

Molecular Function

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

External links

• PDB: RCSB:4yha, PDBe:4yha, PDBj:4yha
• PDBsum: 4yha
• PubMed: 26010545
• UniProt: A0A0M3KL20