Structure of PDB 5qef Chain A Binding Site BS01

Receptor Information
>5qef 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 IDJJ7
InChIInChI=1S/C10H20N2O2/c1-9(13)12-6-3-10(4-7-12)11-5-8-14-2/h10-11H,3-8H2,1-2H3
InChIKeyRMJGIXARLGOLGM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01CC(N1CCC(CC1)NCCOC)=O
OpenEye OEToolkits 2.0.6CC(=O)N1CCC(CC1)NCCOC
CACTVS 3.385COCCNC1CCN(CC1)C(C)=O
FormulaC10 H20 N2 O2
Name1-{4-[(2-methoxyethyl)amino]piperidin-1-yl}ethan-1-one
ChEMBL
DrugBank
ZINCZINC000001529114
PDB chain5qef 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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PDB5qef An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.605 Å
Binding residue
(original residue number in PDB)		E2 M235 P241 S242 M282
Binding residue
(residue number reindexed from 1)		E2 M235 P241 S242 M282
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:5qef, PDBe:5qef, PDBj:5qef
PDBsum5qef
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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