Structure of PDB 7pri Chain BBB Binding Site BS02

Receptor Information
>7pri Chain BBB (length=277) Species: 6183 (Schistosoma mansoni) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EWSYTNILTGPETWHEHYKNMCSGYYQSPIDLKTDISTLDLKLKTVIIYR
NTSSTETTTIQNNGHSAEVKFPRNTWFISFDGILDYKYEIIQMHFHWGNT
DDRGSEHTIDGFRFPLEGHIVSFRRQMYSSPSEAIGRPGGLAVLGIMHQI
VESIKYEQTAFKAYNNFSGVLNSQFVPPNNSTIDDINLALLLSLLNPSRY
FRYLGSLTTPPCTENVLWTVFIDPVLITREQINLFRNLPYGSNEKQTRMG
DNFRPIQLLNPIDTLASRTLYRATARG
Ligand information
Ligand ID7TI
InChIInChI=1S/C8H8Cl3N3O4S2/c9-7(8(10)11)3-1-4(12)6(20(14,17)18)2-5(3)19(13,15)16/h1-2H,12H2,(H2,13,15,16)(H2,14,17,18)
InChIKeyQOVTVIYTBRHADL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1c(c(cc(c1N)S(=O)(=O)N)S(=O)(=O)N)C(=C(Cl)Cl)Cl
CACTVS 3.385Nc1cc(C(Cl)=C(Cl)Cl)c(cc1[S](N)(=O)=O)[S](N)(=O)=O
FormulaC8 H8 Cl3 N3 O4 S2
Name4-azanyl-6-[1,2,2-tris(chloranyl)ethenyl]benzene-1,3-disulfonamide;
clorsulon
ChEMBLCHEMBL1474129
DrugBankDB11389
ZINCZINC000002001200
PDB chain7pri Chain BBB Residue 406 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7pri Inhibition of Schistosoma mansoni carbonic anhydrase by the antiparasitic drug clorsulon: X-ray crystallographic and in vitro studies.
Resolution1.679 Å
Binding residue
(original residue number in PDB)		W25 N86 H88 E91 Q115 H117 H119 L230 T231 T232
Binding residue
(residue number reindexed from 1)		W2 N63 H65 E68 Q92 H94 H96 L207 T208 T209
Annotation score1
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7pri, PDBe:7pri, PDBj:7pri
PDBsum7pri
PubMed35234146
UniProtA0A3Q0KSG2

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