Structure of PDB 5qdu Chain A Binding Site BS01

Receptor Information
>5qdu 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 IDGV1
InChIInChI=1S/C10H13N3S/c1-6-7(2)14-10-8(6)9(13(3)4)11-5-12-10/h5H,1-4H3
InChIKeyYFDMPSHJDVETSL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CN(C)c1ncnc2sc(C)c(C)c12
OpenEye OEToolkits 2.0.6Cc1c(sc2c1c(ncn2)N(C)C)C
FormulaC10 H13 N3 S
Name~{N},~{N},5,6-tetramethylthieno[2,3-d]pyrimidin-4-amine
ChEMBL
DrugBank
ZINCZINC000000784866
PDB chain5qdu 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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PDB5qdu An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.672 Å
Binding residue
(original residue number in PDB)		F196 F280 I281
Binding residue
(residue number reindexed from 1)		F196 F280 I281
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:5qdu, PDBe:5qdu, PDBj:5qdu
PDBsum5qdu
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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