Structure of PDB 8g65 Chain B Binding Site BS01

Receptor Information
>8g65 Chain B (length=284) 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
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGD
Ligand information
Ligand IDYW9
InChIInChI=1S/C11H13N3/c1-8-7-9(2)14(13-8)11-5-3-10(12)4-6-11/h3-7H,12H2,1-2H3
InChIKeyBKLODFMZXGBJAE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385Cc1cc(C)n(n1)c2ccc(N)cc2
OpenEye OEToolkits 2.0.7Cc1cc(n(n1)c2ccc(cc2)N)C
ACDLabs 12.01Nc1ccc(cc1)n1nc(C)cc1C
FormulaC11 H13 N3
Name4-(3,5-dimethyl-1H-pyrazol-1-yl)aniline
ChEMBL
DrugBank
ZINCZINC000000109965
PDB chain8g65 Chain B Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8g65 Discovery and Validation of the Binding Poses of Allosteric Fragment Hits to Protein Tyrosine Phosphatase 1b: From Molecular Dynamics Simulations to X-ray Crystallography.
Resolution1.45 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

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Molecular Function
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Biological Process
External links
PDB RCSB:8g65, PDBe:8g65, PDBj:8g65
PDBsum8g65
PubMed37086179
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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