Structure of PDB 5qe5 Chain A Binding Site BS02

Receptor Information
>5qe5 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 IDJH7
InChIInChI=1S/C10H11N3O/c1-13-9(7-10(14)12-13)11-8-5-3-2-4-6-8/h2-7,11H,1H3,(H,12,14)
InChIKeyJAPKWXYUAJYHCE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6CN1C(=CC(=O)N1)Nc2ccccc2
ACDLabs 12.01c2c(NC=1N(C)NC(C=1)=O)cccc2
CACTVS 3.385CN1NC(=O)C=C1Nc2ccccc2
FormulaC10 H11 N3 O
Name1-methyl-5-(phenylamino)-1,2-dihydro-3H-pyrazol-3-one
ChEMBL
DrugBank
ZINCZINC000000164499
PDB chain5qe5 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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PDB5qe5 An expanded allosteric network in PTP1B by multitemperature crystallography, fragment screening, and covalent tethering.
Resolution1.773 Å
Binding residue
(original residue number in PDB)		M235 D236 P241 A278 M282
Binding residue
(residue number reindexed from 1)		M235 D236 P241 A278 M282
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:5qe5, PDBe:5qe5, PDBj:5qe5
PDBsum5qe5
PubMed29877794
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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