Structure of PDB 5qei Chain A Binding Site BS02

Receptor Information
>5qei Chain A (length=284) 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
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGD
Ligand information
Ligand IDJJM
InChIInChI=1S/C13H13N5/c1-9-4-3-5-10(6-9)17-12-11-7-16-18(2)13(11)15-8-14-12/h3-8H,1-2H3,(H,14,15,17)
InChIKeyMLUHWTUFJZKUST-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6Cc1cccc(c1)Nc2c3cnn(c3ncn2)C
ACDLabs 12.01c32c(Nc1cccc(C)c1)ncnc2n(nc3)C
CACTVS 3.385Cn1ncc2c(Nc3cccc(C)c3)ncnc12
FormulaC13 H13 N5
Name1-methyl-N-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
ChEMBLCHEMBL1613442
DrugBank
ZINCZINC000001298979
PDB chain5qei Chain A Residue 402 [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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PDB5qei An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.743 Å
Binding residue
(original residue number in PDB)		L172 S201
Binding residue
(residue number reindexed from 1)		L172 S201
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

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Molecular Function
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Biological Process
External links
PDB RCSB:5qei, PDBe:5qei, PDBj:5qei
PDBsum5qei
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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