Structure of PDB 7plf Chain BBB Binding Site BS02

Receptor Information
>7plf Chain BBB (length=257) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWGYDDKNGPEQWSKLYPIANGNNQSPVDIKTSETKHDTSLKPISVSYNP
ATAKEIINVGHSFHVNFEDNDNRSVLKGGPFSDSYRLFQFHFHWGSTNEH
GSEHTVDGVKYSAELHVAHWNSAKYSSLAEAASKADGLAVIGVLMKVGEA
NPKLQKVLDALQAIKTKGKRAPFTNFDPSTLLPSSLDFWTYPGSLTHPPL
YESVTWIICKESISVSSEQLAQFRSLLSNVEGDNAVPMQHNNRPTQPLKG
RTVRASF
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 chain7plf Chain BBB Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7plf Inhibition of Schistosoma mansoni carbonic anhydrase by the antiparasitic drug clorsulon: X-ray crystallographic and in vitro studies.
Resolution1.461 Å
Binding residue
(original residue number in PDB)		F91 Q92 H94 H96 H119 L198 T199 H200
Binding residue
(residue number reindexed from 1)		F88 Q89 H91 H93 H116 L195 T196 H197
Annotation score1
Enzymatic activity
Enzyme Commision number 4.2.1.1: carbonic anhydrase.
4.2.1.69: cyanamide hydratase.
Gene Ontology
Molecular Function
GO:0004064 arylesterase activity
GO:0004089 carbonate dehydratase activity
GO:0005515 protein binding
GO:0008270 zinc ion binding
GO:0016829 lyase activity
GO:0016836 hydro-lyase activity
GO:0018820 cyanamide hydratase activity
GO:0046872 metal ion binding
Biological Process
GO:0006730 one-carbon metabolic process
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0070062 extracellular exosome

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7plf, PDBe:7plf, PDBj:7plf
PDBsum7plf
PubMed35234146
UniProtP00915|CAH1_HUMAN Carbonic anhydrase 1 (Gene Name=CA1)

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