Structure of PDB 7oa1 Chain BBB Binding Site BS02

Receptor Information

>7oa1 Chain BBB (length=277) Species: 6183 (Schistosoma mansoni)

EWSYTNILTGPETWHEHYKNMCSGYYQSPIDLKTDISTLDLKLKTVIIYR
NTSSTETTTIQNNGHSAEVKFPRNTWFISFDGILDYKYEIIQMHFHWGNT
DDRGSEHTIDGFRFPLEGHIVSFRRQMYSSPSEAIGRPGGLAVLGIMHQI
VESIKYEQTAFKAYNNFSGVLNSQFVPPNNSTIDDINLALLLSLLNPSRY
FRYLGSLTTPPCTENVLWTVFIDPVLITREQINLFRNLPYGSNEKQTRMG
DNFRPIQLLNPIDTLASRTLYRATARG

Ligand information

• Ligand ID: TKQ
• InChI: InChI=1S/C15H16IN3O3S/c16-12-3-5-13(6-4-12)19-15(20)18-10-9-11-1-7-14(8-2-11)23(17,21)22/h1-8H,9-10H2,(H2,17,21,22)(H2,18,19,20)
• InChIKey: YBQBJSKPHKMSDH-UHFFFAOYSA-N
• SMILES:
  OpenEye OEToolkits 2.0.7: c1cc(ccc1CCNC(=O)Nc2ccc(cc2)I)S(=O)(=O)N
  CACTVS 3.385: N[S](=O)(=O)c1ccc(CCNC(=O)Nc2ccc(I)cc2)cc1
• Formula: C15 H16 I N3 O3 S
• Name: 1-(4-iodophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
• ChEMBL: CHEMBL5086423
• ZINC: ZINC000071899320
• PDB chain: 7oa1 Chain BBB Residue 405

Receptor-Ligand Complex Structure

Structure summary

• PDB: 7oa1 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 I158 L230 T231 T232
• Binding residue (residue number reindexed from 1): I91 Q92 H94 H119 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:7oa1, PDBe:7oa1, PDBj:7oa1
• PDBsum: 7oa1
• PubMed: 34232641
• UniProt: A0A3Q0KSG2