Structure of PDB 7uw6 Chain A Binding Site BS01

Receptor Information
>7uw6 Chain A (length=154) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ATKSVLFVCLGNICRSPIAEAVFRKLVTDQNISENWRVDSAATSGYEIGN
PPDYRGQSCMKRHGIPMSHVARQITKEDFATFDYILCMDESNLRDLNRKS
NQVKTCKAKIELLGSYDPQKQLIIEDPYYGNDSDFETVYQQCVRCCRAFL
EKAH
Ligand information
Ligand IDOIF
InChIInChI=1S/C9H8N2O4S2/c12-8(5-17(13,14)15)11-9-10-6-3-1-2-4-7(6)16-9/h1-4H,5H2,(H,10,11,12)(H,13,14,15)
InChIKeySYEABNIGTPGICH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(O)CC(=O)Nc1nc2ccccc2s1
CACTVS 3.385O[S](=O)(=O)CC(=O)Nc1sc2ccccc2n1
OpenEye OEToolkits 2.0.7c1ccc2c(c1)nc(s2)NC(=O)CS(=O)(=O)O
FormulaC9 H8 N2 O4 S2
Name2-[(1,3-benzothiazol-2-yl)amino]-2-oxoethane-1-sulfonic acid
ChEMBLCHEMBL5219807
DrugBank
ZINC
PDB chain7uw6 Chain A Residue 200 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7uw6 Structure-Based Design of Active-Site-Directed, Highly Potent, Selective, and Orally Bioavailable Low-Molecular-Weight Protein Tyrosine Phosphatase Inhibitors.
Resolution1.5 Å
Binding residue
(original residue number in PDB)		C12 L13 G14 I16 C17 R18 Y49 D129
Binding residue
(residue number reindexed from 1)		C9 L10 G11 I13 C14 R15 Y46 D126
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.3.2: acid phosphatase.
3.1.3.48: protein-tyrosine-phosphatase.
Gene Ontology
Molecular Function
GO:0003993 acid phosphatase activity
GO:0004721 phosphoprotein phosphatase activity
GO:0004725 protein tyrosine phosphatase activity
GO:0004726 non-membrane spanning protein tyrosine phosphatase activity
GO:0005515 protein binding
GO:0016791 phosphatase activity
Biological Process
GO:0006470 protein dephosphorylation
Cellular Component
GO:0005737 cytoplasm
GO:0005829 cytosol
GO:0009898 cytoplasmic side of plasma membrane
GO:0042383 sarcolemma
GO:0070062 extracellular exosome

View graph for
Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7uw6, PDBe:7uw6, PDBj:7uw6
PDBsum7uw6
PubMed36197449
UniProtP24666|PPAC_HUMAN Low molecular weight phosphotyrosine protein phosphatase (Gene Name=ACP1)

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