Structure of PDB 5qds Chain A Binding Site BS02

Receptor Information
>5qds 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 IDJGG
InChIInChI=1S/C13H15N3O2/c14-9-11-1-3-12(4-2-11)10-15-13(17)16-5-7-18-8-6-16/h1-4H,5-8,10H2,(H,15,17)
InChIKeyZXWAHHRBFVCEAR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C2CN(C(NCc1ccc(C#N)cc1)=O)CCO2
CACTVS 3.385O=C(NCc1ccc(cc1)C#N)N2CCOCC2
OpenEye OEToolkits 2.0.6c1cc(ccc1CNC(=O)N2CCOCC2)C#N
FormulaC13 H15 N3 O2
NameN-[(4-cyanophenyl)methyl]morpholine-4-carboxamide
ChEMBLCHEMBL1341300
DrugBank
ZINCZINC000000158077
PDB chain5qds 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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PDB5qds An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.751 Å
Binding residue
(original residue number in PDB)		S146 Q157 E170 L172
Binding residue
(residue number reindexed from 1)		S146 Q157 E170 L172
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:5qds, PDBe:5qds, PDBj:5qds
PDBsum5qds
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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