Structure of PDB 5qeg Chain A Binding Site BS01

Receptor Information
>5qeg Chain A (length=282) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPSRVAKLPKNKNRNRYRDVS
PFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTVGHFWEMVW
EQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIK
SYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRE
SGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVL
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIM
Ligand information
Ligand IDGRY
InChIInChI=1S/C12H14N4/c1-8-7-9(2)15-12(14-8)16-11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
InChIKeySFVBOQCTJBQABR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cc(nc(n1)Nc2ccc(cc2)N)C
CACTVS 3.385Cc1cc(C)nc(Nc2ccc(N)cc2)n1
FormulaC12 H14 N4
Name~{N}1-(4,6-dimethylpyrimidin-2-yl)benzene-1,4-diamine
ChEMBL
DrugBank
ZINCZINC000000154213
PDB chain5qeg 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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PDB5qeg An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.97 Å
Binding residue
(original residue number in PDB)		I134 F135
Binding residue
(residue number reindexed from 1)		I134 F135
Annotation score1
Enzymatic activity
Enzyme Commision number 3.1.3.48: protein-tyrosine-phosphatase.
Gene Ontology
Molecular Function
GO:0004725 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:5qeg, PDBe:5qeg, PDBj:5qeg
PDBsum5qeg
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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