Structure of PDB 1t49 Chain A Binding Site BS01

Receptor Information
>1t49 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 ID892
InChIInChI=1S/C23H18Br2N2O7S2/c1-2-19-21(22(28)12-9-17(24)23(29)18(25)10-12)16-8-7-15(11-20(16)34-19)36(32,33)27-13-3-5-14(6-4-13)35(26,30)31/h3-11,27,29H,2H2,1H3,(H2,26,30,31)
InChIKeyVSYGXLAJQDAWCZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=S(=O)(N)c1ccc(cc1)NS(=O)(=O)c4ccc2c(oc(c2C(=O)c3cc(Br)c(O)c(Br)c3)CC)c4
CACTVS 3.341CCc1oc2cc(ccc2c1C(=O)c3cc(Br)c(O)c(Br)c3)[S](=O)(=O)Nc4ccc(cc4)[S](N)(=O)=O
OpenEye OEToolkits 1.5.0CCc1c(c2ccc(cc2o1)S(=O)(=O)Nc3ccc(cc3)S(=O)(=O)N)C(=O)c4cc(c(c(c4)Br)O)Br
FormulaC23 H18 Br2 N2 O7 S2
Name3-(3,5-DIBROMO-4-HYDROXY-BENZOYL)-2-ETHYL-BENZOFURAN-6-SULFONIC ACID (4-SULFAMOYL-PHENYL)-AMIDE
ChEMBL
DrugBankDB02259
ZINCZINC000024667138
PDB chain1t49 Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1t49 Allosteric inhibition of protein tyrosine phosphatase 1B.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A189 L192 N193 F196 E200 E276 F280
Binding residue
(residue number reindexed from 1)		A189 L192 N193 F196 E200 E276 F280
Annotation score1
Binding affinityMOAD: ic50=22uM
PDBbind-CN: -logKd/Ki=4.66,IC50=22uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:1t49, PDBe:1t49, PDBj:1t49
PDBsum1t49
PubMed15258570
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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