Structure of PDB 5qfn Chain A Binding Site BS03

Receptor Information
>5qfn 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 IDJOV
InChIInChI=1S/C11H14ClNO2/c1-11(2,7-14)13-10(15)8-4-3-5-9(12)6-8/h3-6,14H,7H2,1-2H3,(H,13,15)
InChIKeyXZDXDRPMHCVWBK-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CC(C)(CO)NC(=O)c1cccc(c1)Cl
CACTVS 3.385CC(C)(CO)NC(=O)c1cccc(Cl)c1
ACDLabs 12.01c1ccc(cc1C(NC(C)(CO)C)=O)Cl
FormulaC11 H14 Cl N O2
Name3-chloro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
ChEMBL
DrugBank
ZINCZINC000000621626
PDB chain5qfn Chain A Residue 403 [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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PDB5qfn An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.675 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:5qfn, PDBe:5qfn, PDBj:5qfn
PDBsum5qfn
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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