Structure of PDB 2vev Chain A Binding Site BS01

Receptor Information
>2vev Chain A (length=298) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSP
FDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWE
QKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKS
YYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRES
GSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLL
EMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDL
Ligand information
Ligand IDIZ2
InChIInChI=1S/C28H25F3N4O5S2/c29-28(30,31)21-7-4-8-23(15-21)41(37,38)34-24(27-32-17-22(33-27)13-18-5-2-1-3-6-18)14-19-9-11-20(12-10-19)25-16-26(36)35-42(25,39)40/h1-12,15,17,24-25,34H,13-14,16H2,(H,32,33)(H,35,36)/t24-,25-/m0/s1
InChIKeyUMIIBUJRMKQTQV-DQEYMECFSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)Cc2c[nH]c(n2)C(Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)C(F)(F)F
ACDLabs 10.04O=C5NS(=O)(=O)C(c1ccc(cc1)CC(c2nc(cn2)Cc3ccccc3)NS(=O)(=O)c4cccc(c4)C(F)(F)F)C5
CACTVS 3.341FC(F)(F)c1cccc(c1)[S](=O)(=O)N[CH](Cc2ccc(cc2)[CH]3CC(=O)N[S]3(=O)=O)c4[nH]cc(Cc5ccccc5)n4
OpenEye OEToolkits 1.5.0c1ccc(cc1)Cc2c[nH]c(n2)[C@H](Cc3ccc(cc3)[C@@H]4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)C(F)(F)F
CACTVS 3.341FC(F)(F)c1cccc(c1)[S](=O)(=O)N[C@@H](Cc2ccc(cc2)[C@@H]3CC(=O)N[S]3(=O)=O)c4[nH]cc(Cc5ccccc5)n4
FormulaC28 H25 F3 N4 O5 S2
NameN-[(1S)-1-(4-benzyl-1H-imidazol-2-yl)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}ethyl]-3-(trifluoromethyl)benzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000028977785
PDB chain2vev Chain A Residue 1300 [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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PDB2vev Isothiazolidinone Inhibitors of Ptp1B Containing Imidazoles and Imidazolines
Resolution1.8 Å
Binding residue
(original residue number in PDB)		Y46 R47 D48 D181 F182 C215 S216 A217 I219 G220 R221 Q262 L299
Binding residue
(residue number reindexed from 1)		Y45 R46 D47 D180 F181 C214 S215 A216 I218 G219 R220 Q261 L298
Annotation score1
Binding affinityMOAD: ic50=300nM
PDBbind-CN: -logKd/Ki=6.52,IC50=300nM
Enzymatic activity
Catalytic site (original residue number in PDB) D181 C215 R221 S222 Q262
Catalytic site (residue number reindexed from 1) D180 C214 R220 S221 Q261
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:2vev, PDBe:2vev, PDBj:2vev
PDBsum2vev
PubMed18037290
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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