Structure of PDB 7kh8 Chain B Binding Site BS01

Receptor Information
>7kh8 Chain B (length=155) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GHGATKSVLFVCLGNICRSPIAEAVFRKLVTDQNISENWRVDSAATSGYE
IGNPPDYRGQSCMKRHGIPMSHVARQITKEDFATFDYILCMDESNLRDLN
RKSNQVCKAKIELLGSYDPQKQLIIEDPYYGNDSDFETVYQQCVRCCRAF
LEKAH
Ligand information
Ligand IDWE7
InChIInChI=1S/C19H15Cl2N5/c1-11-5-2-3-6-12(11)18-24-16-17(22)23-10-26(19(16)25-18)9-13-14(20)7-4-8-15(13)21/h2-8,10H,9,22H2,1H3
InChIKeyOAGNWWLJSOJIFV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C1=4C(=C(N)N=CN1Cc2c(Cl)cccc2Cl)N=C(c3c(cccc3)C)N=4
CACTVS 3.385Cc1ccccc1c2nc3n(Cc4c(Cl)cccc4Cl)cnc(N)c3n2
OpenEye OEToolkits 2.0.7Cc1ccccc1c2nc-3c(ncn(c3n2)Cc4c(cccc4Cl)Cl)N
FormulaC19 H15 Cl2 N5
Name3-[(2,6-dichlorophenyl)methyl]-8-(2-methylphenyl)-3H-purin-6-amine
ChEMBLCHEMBL4856707
DrugBank
ZINC
PDB chain7kh8 Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB7kh8 Discovery of Orally Bioavailable Purine-Based Inhibitors of the Low-Molecular-Weight Protein Tyrosine Phosphatase.
Resolution1.3 Å
Binding residue
(original residue number in PDB)		L13 I16 Y49 E50 D129 Y131
Binding residue
(residue number reindexed from 1)		L13 I16 Y49 E50 D127 Y129
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

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Molecular Function
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Biological Process
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Cellular Component
External links
PDB RCSB:7kh8, PDBe:7kh8, PDBj:7kh8
PDBsum7kh8
PubMed33914534
UniProtP24666|PPAC_HUMAN Low molecular weight phosphotyrosine protein phosphatase (Gene Name=ACP1)

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