Structure of PDB 8jby Chain B Binding Site BS01

Receptor Information
>8jby Chain B (length=272) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KLQADSNYLLSKEYEELKDVGRNQSCDIALLPENRGKNRYNNILPYDATR
VKLSNVDCSDYINASYIPGNNFRREYIVTQGPLPGTKDDFWKMVWEQNVH
NIVMVTQCVEKGRVKCDHYWPADQDSLYYGDLILQMLSESVLPEWTIREF
KICGEEQLDAHRLIRHFHYTVWPDHGVPETTQSLIQFVRTVRDYINRSPG
AGPTVVHCSAGVGRTGTFIALDRILQQLDSKDSVDIYGAVHDLRLHRVHM
VQTECQYVYLHQCVRDVLRARK
Ligand information
Ligand IDU7L
InChIInChI=1S/C14H12N2O4/c1-16-6-9(8-4-2-3-5-11(8)16)13-10(7-17)12(14(18)19)15-20-13/h2-6,17H,7H2,1H3,(H,18,19)
InChIKeyJJKVKHLXSDXTKH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.7Cn1cc(c2c1cccc2)c3c(c(no3)C(=O)O)CO
CACTVS 3.385Cn1cc(c2onc(C(O)=O)c2CO)c3ccccc13
FormulaC14 H12 N2 O4
Name4-(hydroxymethyl)-5-(1-methylindol-3-yl)-1,2-oxazole-3-carboxylic acid
ChEMBL
DrugBank
ZINC
PDB chain8jby Chain B Residue 9000 [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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PDB8jby Fragment-Based Discovery of Novel VE-PTP Inhibitors Using Orthogonal Biophysical Techniques.
Resolution1.99 Å
Binding residue
(original residue number in PDB)		D1870 H1871 C1904 S1905 A1906 V1908 G1909 R1910 H1945 Q1948
Binding residue
(residue number reindexed from 1)		D174 H175 C208 S209 A210 V212 G213 R214 H249 Q252
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:8jby, PDBe:8jby, PDBj:8jby
PDBsum8jby
PubMed37414577
UniProtP23467|PTPRB_HUMAN Receptor-type tyrosine-protein phosphatase beta (Gene Name=PTPRB)

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