Structure of PDB 8g67 Chain A Binding Site BS01

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 301 [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)		L192 N193 F196 F280
Binding residue
(residue number reindexed from 1)		L191 N192 F195 F279
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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