Structure of PDB 7nex Chain A Binding Site BS02

Receptor Information

>7nex Chain A (length=277) Species: 6183 (Schistosoma mansoni)

EWSYTNILTGPETWHEHYKNMCSGYYQSPIDLKTDISTLDLKLKTVIIYR
NTSSTETTTIQNNGHSAEVKFPRNTWFISFDGILDYKYEIIQMHFHWGNT
DDRGSEHTIDGFRFPLEGHIVSFRRQMYSSPSEAIGRPGGLAVLGIMHQI
VESIKYEQTAFKAYNNFSGVLNSQFVPPNNSTIDDINLALLLSLLNPSRY
FRYLGSLTTPPCTENVLWTVFIDPVLITREQINLFRNLPYGSNEKQTRMG
DNFRPIQLLNPIDTLASRTLYRATARG

Ligand information

• Ligand ID: 8JS
• InChI: InChI=1S/C13H12FN3O2S2/c14-9-1-3-10(4-2-9)16-13(20)17-11-5-7-12(8-6-11)21(15,18)19/h1-8H,(H2,15,18,19)(H2,16,17,20)
• InChIKey: VUDOFEJVAFMLEC-UHFFFAOYSA-N
• SMILES:
  ACDLabs 12.01: c1cc(ccc1NC(Nc2ccc(cc2)S(N)(=O)=O)=S)F
  OpenEye OEToolkits 2.0.6: c1cc(ccc1NC(=S)Nc2ccc(cc2)S(=O)(=O)N)F
  CACTVS 3.385: N[S](=O)(=O)c1ccc(NC(=S)Nc2ccc(F)cc2)cc1
• Formula: C13 H12 F N3 O2 S2
• Name: 4-{[(4-fluorophenyl)carbamothioyl]amino}benzene-1-sulfonamide
• ChEMBL: CHEMBL4209613
• ZINC: ZINC000000143346
• PDB chain: 7nex Chain A Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7nex Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides.
• Resolution: 1.81 Å
• Binding residue (original residue number in PDB): Q115 H117 H142 V144 I158 L230 T231 T232
• Binding residue (residue number reindexed from 1): Q92 H94 H119 V121 I135 L207 T208 T209
• Annotation score: 1

Enzymatic activity

• Enzyme Commision number: 4.2.1.1: carbonic anhydrase.

Gene Ontology

Molecular Function

• GO:0004089 carbonate dehydratase activity
• GO:0008270 zinc ion binding
• GO:0016829 lyase activity
• GO:0046872 metal ion binding

Biological Process

• GO:0006730 one-carbon metabolic process

Cellular Component

• GO:0005886 plasma membrane
• GO:0016020 membrane

External links

• PDB: RCSB:7nex, PDBe:7nex, PDBj:7nex
• PDBsum: 7nex
• PubMed: 34232641
• UniProt: A0A3Q0KSG2