Structure of PDB 5qdj Chain A Binding Site BS01

Receptor Information
>5qdj 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 IDJFP
InChIInChI=1S/C7H10N2OS/c1-3-6(10)9-7-8-5(2)4-11-7/h4H,3H2,1-2H3,(H,8,9,10)
InChIKeyAIOZNYOAFODHNA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CCC(=O)Nc1scc(C)n1
ACDLabs 12.01
OpenEye OEToolkits 2.0.6		CCC(=O)Nc1nc(cs1)C
FormulaC7 H10 N2 O S
NameN-(4-methyl-1,3-thiazol-2-yl)propanamide
ChEMBLCHEMBL4096653
DrugBank
ZINCZINC000000069044
PDB chain5qdj 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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PDB5qdj An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.761 Å
Binding residue
(original residue number in PDB)		D265 R268
Binding residue
(residue number reindexed from 1)		D265 R268
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:5qdj, PDBe:5qdj, PDBj:5qdj
PDBsum5qdj
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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