Structure of PDB 8g67 Chain A Binding Site BS02

Receptor Information
>8g67 Chain A (length=283) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSP
FDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWE
QKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKS
YYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRES
GSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLL
EMRKFRMGLIQTADQLRFSYLAVIEGAKFIHED
Ligand information
Ligand IDKB8
InChIInChI=1S/C15H16F3N3/c1-10-2-3-12-11(8-10)13(21-6-4-19-5-7-21)9-14(20-12)15(16,17)18/h2-3,8-9,19H,4-7H2,1H3
InChIKeyZKHOZLXKYFBVMY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1ccc2c(c1)c(cc(n2)C(F)(F)F)N3CCNCC3
ACDLabs 12.01FC(F)(F)c1nc3c(c(c1)N2CCNCC2)cc(cc3)C
CACTVS 3.385Cc1ccc2nc(cc(N3CCNCC3)c2c1)C(F)(F)F
FormulaC15 H16 F3 N3
Name6-methyl-4-(piperazin-1-yl)-2-(trifluoromethyl)quinoline
ChEMBLCHEMBL2441619
DrugBank
ZINCZINC000000170719
PDB chain8g67 Chain A Residue 302 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8g67 Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
Resolution1.53 Å
Binding residue
(original residue number in PDB)		D11 W16 E186 A264 D265 R268
Binding residue
(residue number reindexed from 1)		D10 W15 E185 A263 D264 R267
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:8g67, PDBe:8g67, PDBj:8g67
PDBsum8g67
PubMed37086179
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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