Structure of PDB 7oa1 Chain AAA Binding Site BS02
Receptor Information
>7oa1 Chain AAA (length=277) Species:
6183
(Schistosoma mansoni) [
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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
Software
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
DrugBank
ZINC
ZINC000071899320
PDB chain
7oa1 Chain AAA Residue 405 [
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Receptor-Ligand Complex Structure
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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)
Q115 H117 H142 I158 L230 T231 T232
Binding residue
(residue number reindexed from 1)
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
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Molecular Function
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Biological Process
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Cellular Component
External links
PDB
RCSB:7oa1
,
PDBe:7oa1
,
PDBj:7oa1
PDBsum
7oa1
PubMed
34232641
UniProt
A0A3Q0KSG2
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