Structure of PDB 1t4j Chain A Binding Site BS01

Receptor Information
>1t4j Chain A (length=282) 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
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIM
Ligand information
Ligand IDFRJ
InChIInChI=1S/C26H19Br2N3O7S3/c1-2-21-23(24(32)14-11-19(27)25(33)20(28)12-14)18-8-7-17(13-22(18)38-21)41(36,37)30-15-3-5-16(6-4-15)40(34,35)31-26-29-9-10-39-26/h3-13,30,33H,2H2,1H3,(H,29,31)
InChIKeySXKBTDJJEQQEGE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCc1c(c2ccc(cc2o1)S(=O)(=O)Nc3ccc(cc3)S(=O)(=O)Nc4nccs4)C(=O)c5cc(c(c(c5)Br)O)Br
ACDLabs 10.04O=S(=O)(Nc1nccs1)c5ccc(NS(=O)(=O)c4ccc3c(C(=O)c2cc(Br)c(O)c(Br)c2)c(oc3c4)CC)cc5
CACTVS 3.341CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)Nc4ccc(cc4)[S](=O)(=O)Nc5sccn5
FormulaC26 H19 Br2 N3 O7 S3
Name3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID [4-(THIAZOL-2-YLSULFAMOYL)-PHENYL]-AMIDE
ChEMBLCHEMBL1232829
DrugBankDB03311
ZINCZINC000095544211
PDB chain1t4j Chain A Residue 299 [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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PDB1t4j Allosteric inhibition of protein tyrosine phosphatase 1B
Resolution2.7 Å
Binding residue
(original residue number in PDB)		A189 N193 F196 E200 E276 G277 K279 F280
Binding residue
(residue number reindexed from 1)		A189 N193 F196 E200 E276 G277 K279 F280
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.10,IC50=8uM
BindingDB: IC50=8000nM
Enzymatic activity
Catalytic site (original residue number in PDB) D181 C215 R221 S222 Q262
Catalytic site (residue number reindexed from 1) D181 C215 R221 S222 Q262
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
View graph for
Biological Process
External links
PDB RCSB:1t4j, PDBe:1t4j, PDBj:1t4j
PDBsum1t4j
PubMed15258570
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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