Structure of PDB 5qe8 Chain A Binding Site BS03

Receptor Information
>5qe8 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 IDJHJ
InChIInChI=1S/C13H13N3O2/c1-18-12-4-2-10(3-5-12)15-13(17)16-11-6-8-14-9-7-11/h2-9H,1H3,(H2,14,15,16,17)
InChIKeyIFKGCTGEAFOLOL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6COc1ccc(cc1)NC(=O)Nc2ccncc2
CACTVS 3.385COc1ccc(NC(=O)Nc2ccncc2)cc1
ACDLabs 12.01C(=O)(Nc1ccncc1)Nc2ccc(cc2)OC
FormulaC13 H13 N3 O2
NameN-(4-methoxyphenyl)-N'-pyridin-4-ylurea
ChEMBLCHEMBL274733
DrugBank
ZINCZINC000000067722
PDB chain5qe8 Chain A Residue 403 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5qe8 An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.813 Å
Binding residue
(original residue number in PDB)		P89 I134
Binding residue
(residue number reindexed from 1)		P89 I134
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
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Biological Process
External links
PDB RCSB:5qe8, PDBe:5qe8, PDBj:5qe8
PDBsum5qe8
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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