Structure of PDB 5qg6 Chain A Binding Site BS01

Receptor Information
>5qg6 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 IDJPG
InChIInChI=1S/C14H12O2/c1-11(15)13-9-5-6-10-14(13)16-12-7-3-2-4-8-12/h2-10H,1H3
InChIKeyKPBCVVSDGJBODL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c2cc(Oc1c(C(C)=O)cccc1)ccc2
CACTVS 3.385
OpenEye OEToolkits 2.0.6		CC(=O)c1ccccc1Oc2ccccc2
FormulaC14 H12 O2
Name1-(2-phenoxyphenyl)ethan-1-one
ChEMBL
DrugBank
ZINCZINC000012370409
PDB chain5qg6 Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5qg6 An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.734 Å
Binding residue
(original residue number in PDB)		I145 E170
Binding residue
(residue number reindexed from 1)		I145 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

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Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5qg6, PDBe:5qg6, PDBj:5qg6
PDBsum5qg6
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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