Structure of PDB 5qdi Chain A Binding Site BS02

Receptor Information
>5qdi 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 IDJFM
InChIInChI=1S/C9H13NO2S/c1-13(11,12)10-8-7-9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3
InChIKeyJGDDFCYMSLNOGJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CS(=O)(=O)NCCc1ccccc1
ACDLabs 12.01c1cccc(CCNS(C)(=O)=O)c1
CACTVS 3.385C[S](=O)(=O)NCCc1ccccc1
FormulaC9 H13 N O2 S
NameN-(2-phenylethyl)methanesulfonamide
ChEMBL
DrugBank
ZINCZINC000000093607
PDB chain5qdi 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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PDB5qdi An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.623 Å
Binding residue
(original residue number in PDB)		I145 L158 E159 E170
Binding residue
(residue number reindexed from 1)		I145 L158 E159 E170
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:5qdi, PDBe:5qdi, PDBj:5qdi
PDBsum5qdi
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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