Structure of PDB 4j51 Chain A Binding Site BS01

Receptor Information
>4j51 Chain A (length=302) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MDQREILQKFLDEAQSKKITKEEFANEFLKLKRQSTKYKADKTYPTTVAE
KPKNIKKNRYKDILPYDYSRVELSLITDEDSSYINANFIKGVYGPKAYIA
TQGPLSTTLLDFWRMIWEYSVLIIVMACMEYEMGKKKCERYWAEPGEMQL
EFGPFSVSCEAEKRKSDYIIRTLKVKFNSETRTIYQFHYKNWPDHDVPSS
IDPILELIWDVRCYQEDDSVPICIHCSAGCGRTGVICAIDYTWMLLKDGI
IPENFSVFSLIREMRTQRPSLVQTQEQYELVYNAVLELFKRQMDVIRDKH
SG
Ligand information
Ligand IDN75
InChIInChI=1S/C28H20ClNO6/c29-18-3-1-2-16(12-18)4-11-21-22-13-23(28(33)34)24(31)14-25(22)36-27(21)17-5-9-20(10-6-17)35-15-26(32)30-19-7-8-19/h1-3,5-6,9-10,12-14,19,31H,7-8,15H2,(H,30,32)(H,33,34)
InChIKeyIIURSEJMCKFEQG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)c5cc2c(oc(c2C#Cc1cccc(Cl)c1)c4ccc(OCC(=O)NC3CC3)cc4)cc5O
OpenEye OEToolkits 1.7.6c1cc(cc(c1)Cl)C#Cc2c3cc(c(cc3oc2c4ccc(cc4)OCC(=O)NC5CC5)O)C(=O)O
CACTVS 3.370OC(=O)c1cc2c(oc(c3ccc(OCC(=O)NC4CC4)cc3)c2C#Cc5cccc(Cl)c5)cc1O
FormulaC28 H20 Cl N O6
Name3-[(3-chlorophenyl)ethynyl]-2-{4-[2-(cyclopropylamino)-2-oxoethoxy]phenyl}-6-hydroxy-1-benzofuran-5-carboxylic acid
ChEMBLCHEMBL2396719
DrugBank
ZINCZINC000096272267
PDB chain4j51 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4j51 A Potent and Selective Small-Molecule Inhibitor for the Lymphoid-Specific Tyrosine Phosphatase (LYP), a Target Associated with Autoimmune Diseases.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y60 K61 D62 C227 S228 A229 C231 G232 R233 Q274 Q278
Binding residue
(residue number reindexed from 1)		Y60 K61 D62 C226 S227 A228 C230 G231 R232 Q273 Q277
Annotation score1
Binding affinityMOAD: ic50=0.259uM
PDBbind-CN: -logKd/Ki=6.59,IC50=0.259uM
BindingDB: IC50=259nM,Ki=110nM
Enzymatic activity
Catalytic site (original residue number in PDB) D195 C227 R233 T234 Q274
Catalytic site (residue number reindexed from 1) D194 C226 R232 T233 Q273
Enzyme Commision number 3.1.3.48: protein-tyrosine-phosphatase.
Gene Ontology
Molecular Function
GO:0004725 protein tyrosine phosphatase activity
GO:0004726 non-membrane spanning protein tyrosine phosphatase activity
Biological Process
GO:0006470 protein dephosphorylation
GO:0016311 dephosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:4j51, PDBe:4j51, PDBj:4j51
PDBsum4j51
PubMed23713581
UniProtQ9Y2R2|PTN22_HUMAN Tyrosine-protein phosphatase non-receptor type 22 (Gene Name=PTPN22)

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