Structure of PDB 7nwy Chain BBB Binding Site BS02

Receptor Information
>7nwy 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 IDWWZ
InChIInChI=1S/C13H12FN3O3S/c14-9-1-3-10(4-2-9)16-13(18)17-11-5-7-12(8-6-11)21(15,19)20/h1-8H,(H2,15,19,20)(H2,16,17,18)
InChIKeyYJQZNWPYLCNRLP-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370N[S](=O)(=O)c1ccc(NC(=O)Nc2ccc(F)cc2)cc1
ACDLabs 12.01O=S(=O)(N)c2ccc(NC(=O)Nc1ccc(F)cc1)cc2
OpenEye OEToolkits 1.7.0c1cc(ccc1NC(=O)Nc2ccc(cc2)S(=O)(=O)N)F
FormulaC13 H12 F N3 O3 S
Name4-{[(4-fluorophenyl)carbamoyl]amino}benzenesulfonamide
ChEMBLCHEMBL1615281
DrugBank
ZINCZINC000001752601
PDB chain7nwy Chain BBB Residue 405 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7nwy Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides.
Resolution1.807 Å
Binding residue
(original residue number in PDB)		Q115 H117 H142 I158 L230 T231 T232
Binding residue
(residue number reindexed from 1)		Q92 H94 H119 I135 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:7nwy, PDBe:7nwy, PDBj:7nwy
PDBsum7nwy
PubMed34232641
UniProtA0A3Q0KSG2

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