Structure of PDB 5kql Chain A Binding Site BS01

Receptor Information
>5kql 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 ID6VY
InChIInChI=1S/C14H13NO4S/c16-14(15-12-9-5-2-6-10-12)13(20(17,18)19)11-7-3-1-4-8-11/h1-10,13H,(H,15,16)(H,17,18,19)/t13-/m0/s1
InChIKeyPCEDFPTYRADALF-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
CACTVS 3.385O[S](=O)(=O)[CH](C(=O)Nc1ccccc1)c2ccccc2
CACTVS 3.385O[S](=O)(=O)[C@H](C(=O)Nc1ccccc1)c2ccccc2
OpenEye OEToolkits 2.0.5c1ccc(cc1)C(C(=O)Nc2ccccc2)S(=O)(=O)O
OpenEye OEToolkits 2.0.5c1ccc(cc1)[C@@H](C(=O)Nc2ccccc2)S(=O)(=O)O
FormulaC14 H13 N O4 S
Name(1~{S})-2-oxidanylidene-1-phenyl-2-phenylazanyl-ethanesulfonic acid
ChEMBL
DrugBank
ZINCZINC000584905115
PDB chain5kql 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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PDB5kql Inhibition of low molecular weight protein tyrosine phosphatase by an induced-fit mechanism.
Resolution1.45 Å
Binding residue
(original residue number in PDB)		C12 L13 G14 I16 C17 R18 Y49 D56 D129 P130 Y131 F138
Binding residue
(residue number reindexed from 1)		C9 L10 G11 I13 C14 R15 Y46 D53 D126 P127 Y128 F135
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.00,IC50>100uM
Enzymatic activity
Catalytic site (original residue number in PDB) C12 N15 C17 R18 S19 D129
Catalytic site (residue number reindexed from 1) C9 N12 C14 R15 S16 D126
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:5kql, PDBe:5kql, PDBj:5kql
PDBsum5kql
PubMed27676368
UniProtP24666|PPAC_HUMAN Low molecular weight phosphotyrosine protein phosphatase (Gene Name=ACP1)

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