Structure of PDB 7ng1 Chain B Binding Site BS01

Receptor Information
>7ng1 Chain B (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 IDTN8
InChIInChI=1S/C15H16IN3O2SSe/c16-12-3-5-13(6-4-12)19-15(23)18-10-9-11-1-7-14(8-2-11)22(17,20)21/h1-8H,9-10H2,(H2,17,20,21)(H2,18,19,23)
InChIKeyFXNHQTUZYHDCOC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7c1cc(ccc1CCNC(=Nc2ccc(cc2)I)[SeH])S(=O)(=O)N
OpenEye OEToolkits 2.0.7c1cc(ccc1CCN/C(=N/c2ccc(cc2)I)/[SeH])S(=O)(=O)N
CACTVS 3.385N[S](=O)(=O)c1ccc(CCNC([SeH])=Nc2ccc(I)cc2)cc1
FormulaC15 H16 I N3 O2 S Se
Name~{N}'-(4-iodophenyl)-~{N}-[2-(4-sulfamoylphenyl)ethyl]carbamimidoselenoic acid
ChEMBLCHEMBL4214017
DrugBank
ZINC
PDB chain7ng1 Chain B Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7ng1 Structural Insights into Schistosoma mansoni Carbonic Anhydrase (SmCA) Inhibition by Selenoureido-Substituted Benzenesulfonamides.
Resolution1.67 Å
Binding residue
(original residue number in PDB)		N86 E91 Q115 H117 H119 H142 L230 T231 T232
Binding residue
(residue number reindexed from 1)		N63 E68 Q92 H94 H96 H119 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:7ng1, PDBe:7ng1, PDBj:7ng1
PDBsum7ng1
PubMed34232641
UniProtA0A3Q0KSG2

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