Structure of PDB 8skl Chain A Binding Site BS01

Receptor Information
>8skl Chain A (length=299) 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
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDL
Ligand information
Ligand IDV2O
InChIInChI=1S/C17H19FN2O6S/c1-17(2,23)5-6-26-11-4-3-10-7-13(21)16(15(18)12(10)8-11)20-9-14(22)19-27(20,24)25/h3-4,7-8,21,23H,5-6,9H2,1-2H3,(H,19,22)
InChIKeyKJYRSQLWJMEJNM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1CN(c2c(F)c3cc(OCCC(C)(C)O)ccc3cc2O)S(=O)(=O)N1
OpenEye OEToolkits 2.0.7CC(C)(CCOc1ccc2cc(c(c(c2c1)F)N3CC(=O)NS3(=O)=O)O)O
CACTVS 3.385CC(C)(O)CCOc1ccc2cc(O)c(N3CC(=O)N[S]3(=O)=O)c(F)c2c1
FormulaC17 H19 F N2 O6 S
Name5-[1-fluoro-3-hydroxy-7-(3-hydroxy-3-methylbutoxy)naphthalen-2-yl]-1lambda~6~,2,5-thiadiazolidine-1,1,3-trione
ChEMBL
DrugBank
ZINC
PDB chain8skl Chain A Residue 404 [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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PDB8skl A small molecule inhibitor of PTP1B and PTPN2 enhances T cell anti-tumor immunity.
Resolution1.55 Å
Binding residue
(original residue number in PDB)		Y46 V49 K120 D181 F182 C215 S216 A217 I219 G220 R221 Q262
Binding residue
(residue number reindexed from 1)		Y46 V49 K120 D181 F182 C215 S216 A217 I219 G220 R221 Q262
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:8skl, PDBe:8skl, PDBj:8skl
PDBsum8skl
PubMed37500611
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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