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BioLiP

Structure of PDB 2bge Chain A Binding Site BS01

Receptor Information
>2bge Chain A (length=297) 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
LEMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHE
Ligand information
Ligand IDT2D
InChIInChI=1S/C8H8N2O3S/c11-8-6-10(14(12,13)9-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,9,11)
InChIKeyLDCZCUKQWRZSDT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341O=C1CN(c2ccccc2)[S](=O)(=O)N1
OpenEye OEToolkits 1.5.0c1ccc(cc1)N2CC(=O)NS2(=O)=O
ACDLabs 10.04O=S2(=O)NC(=O)CN2c1ccccc1
FormulaC8 H8 N2 O3 S
Name1,2,5-THIADIAZOLIDIN-3-ONE-1,1-DIOXIDE
ChEMBLCHEMBL190801
DrugBankDB08593
ZINCZINC000006475522
PDB chain2bge Chain A Residue 1298 [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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PDB2bge Structure-Based Design of Protein Tyrosine Phosphatase-1B Inhibitors
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y46 S151 D181 F182 C215 S216 A217 I219 G220 R221 Q262 E297
Binding residue
(residue number reindexed from 1)		Y46 S151 D181 F182 C215 S216 A217 I219 G220 R221 Q262 E297
Annotation score1
Binding affinityMOAD: ic50=1608uM
PDBbind-CN: -logKd/Ki=2.80,IC50=1.6mM
BindingDB: IC50=1600000nM
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:2bge, PDBe:2bge, PDBj:2bge
PDBsum2bge
PubMed15863305
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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