Structure of PDB 8g68 Chain B Binding Site BS01

Receptor Information
>8g68 Chain B (length=287) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVS
PFDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVW
EQKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIK
SYYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRE
SGSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVL
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSV
Ligand information
Ligand IDYXF
InChIInChI=1S/C12H15N3/c1-3-11-8-9(2)15(14-11)12-6-4-10(13)5-7-12/h4-8H,3,13H2,1-2H3
InChIKeyIFKTZSUEBRONFH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7CCc1cc(n(n1)c2ccc(cc2)N)C
CACTVS 3.385CCc1cc(C)n(n1)c2ccc(N)cc2
ACDLabs 12.01Nc1ccc(cc1)n1nc(cc1C)CC
FormulaC12 H15 N3
Name4-(3-ethyl-5-methyl-1H-pyrazol-1-yl)aniline
ChEMBL
DrugBank
ZINC
PDB chain8g68 Chain B Residue 301 [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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PDB8g68 Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		Q78 R79 S80 L204 S205 H208 G209
Binding residue
(residue number reindexed from 1)		Q78 R79 S80 L204 S205 H208 G209
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8g68, PDBe:8g68, PDBj:8g68
PDBsum8g68
PubMed37086179
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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