Structure of PDB 2vew Chain A Binding Site BS01

Receptor Information
>2vew Chain A (length=296) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSPF
DHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWEQ
KSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKSY
YTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRESG
SLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLLE
MRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED
Ligand information
Ligand IDIZ3
InChIInChI=1S/C27H22F2N4O5S2/c28-20-5-3-6-22(14-20)39(35,36)32-24(27-30-16-21(31-27)13-19-4-1-2-7-23(19)29)12-17-8-10-18(11-9-17)25-15-26(34)33-40(25,37)38/h1-11,14,24-25,32H,12-13,15H2,(H,33,34)/t24-,25-/m0/s1
InChIKeyVAXRFGMVKHOGJO-DQEYMECFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CC2=C=NC(=N2)[C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F)F
CACTVS 3.341Fc1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)C4=NC(=C=N4)Cc5ccccc5F
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CC2=C=NC(=N2)C(Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)F)F
CACTVS 3.341Fc1cccc(c1)[S](=O)(=O)N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)C4=NC(=C=N4)Cc5ccccc5F
FormulaC27 H22 F2 N4 O5 S2
Name3-fluoro-N-[(1S)-1-[4-[(2-fluorophenyl)methyl]imidazol-2-yl]-2-[4-[(5S)-1,1,3-trioxo-1,2-thiazolidin-5-yl]phenyl]ethyl]benzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000584905605
PDB chain2vew Chain A Residue 1299 [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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PDB2vew Isothiazolidinone Inhibitors of Ptp1B Containing Imidazoles and Imidazolines
Resolution2.0 Å
Binding residue
(original residue number in PDB)		Y46 D48 V49 D181 F182 C215 S216 A217 I219 G220 R221 D298
Binding residue
(residue number reindexed from 1)		Y44 D46 V47 D179 F180 C213 S214 A215 I217 G218 R219 D296
Annotation score1
Binding affinityMOAD: ic50=64nM
PDBbind-CN: -logKd/Ki=7.19,IC50=64nM
Enzymatic activity
Catalytic site (original residue number in PDB) D181 C215 R221 S222 Q262
Catalytic site (residue number reindexed from 1) D179 C213 R219 S220 Q260
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:2vew, PDBe:2vew, PDBj:2vew
PDBsum2vew
PubMed18037290
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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