Structure of PDB 7o48 Chain B Binding Site BS02

Receptor Information

>7o48 Chain B (length=279) Species: 6183 (Schistosoma mansoni)

SEWSYTNILTGPETWHEHYKNMCSGYYQSPIDLKTDISTLDLKLKTVIIY
RNTSSTETTTIQNNGHSAEVKFPRNTWFISFDGILDYKYEIIQMHFHWGN
TDDRGSEHTIDGFRFPLEGHIVSFRRQMYSSPSEAIGRPGGLAVLGIMHQ
IVESIKYEQTAFKAYNNFSGVLNSQFVPPNNSTIDDINLALLLSLLNPSR
YFRYLGSLTTPPCTENVLWTVFIDPVLITREQINLFRNLPYGSNEKQTRM
GDNFRPIQLLNPIDTLASRTLYRATARGG

Ligand information

• Ligand ID: TKE
• InChI: InChI=1S/C15H16IN3O2S2/c16-12-3-5-13(6-4-12)19-15(22)18-10-9-11-1-7-14(8-2-11)23(17,20)21/h1-8H,9-10H2,(H2,17,20,21)(H2,18,19,22)
• InChIKey: JUSYUNJKOKPYPO-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(ccc1CCNC(=S)Nc2ccc(cc2)I)S(=O)(=O)N
  CACTVS 3.385: N[S](=O)(=O)c1ccc(CCNC(=S)Nc2ccc(I)cc2)cc1
• Formula: C15 H16 I N3 O2 S2
• Name: 1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
• ChEMBL: CHEMBL5083510
• PDB chain: 7o48 Chain B Residue 404

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7o48 Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides.
• Resolution: 2.0 Å
• Binding residue (original residue number in PDB): I114 Q115 H117 H142 P154 I158 L230 T231 T232
• Binding residue (residue number reindexed from 1): I92 Q93 H95 H120 P132 I136 L208 T209 T210
• 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:7o48, PDBe:7o48, PDBj:7o48
• PDBsum: 7o48
• PubMed: 34232641
• UniProt: A0A3Q0KSG2