Structure of PDB 5qfp Chain A Binding Site BS01

Receptor Information
>5qfp Chain A (length=283) 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
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMG
Ligand information
Ligand IDJJY
InChIInChI=1S/C13H13NO2/c15-12-5-1-3-10-8(12)7-9-11(14-10)4-2-6-13(9)16/h7H,1-6H2
InChIKeyANTYWKFHKPMJLE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1c2c(nc3c1C(=O)CCC3)CCCC2=O
CACTVS 3.385O=C1CCCc2nc3CCCC(=O)c3cc12
ACDLabs 12.01C2CC(c3cc1C(=O)CCCc1nc3C2)=O
FormulaC13 H13 N O2
Name3,4,6,7-tetrahydroacridine-1,8(2H,5H)-dione
ChEMBL
DrugBank
ZINCZINC000000083459
PDB chain5qfp 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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PDB5qfp An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.771 Å
Binding residue
(original residue number in PDB)		F196 G277 F280 I281
Binding residue
(residue number reindexed from 1)		F196 G277 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:5qfp, PDBe:5qfp, PDBj:5qfp
PDBsum5qfp
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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