Structure of PDB 2veu Chain A Binding Site BS01

Receptor Information
>2veu 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 IDIZ1
InChIInChI=1S/C27H23F3N4O5S2/c28-27(29,30)20-7-4-8-21(14-20)40(36,37)33-22(26-31-16-23(32-26)18-5-2-1-3-6-18)13-17-9-11-19(12-10-17)24-15-25(35)34-41(24,38)39/h1-12,14,16,22,24,33H,13,15H2,(H,31,32)(H,34,35)/t22-,24-/m0/s1
InChIKeyWAMRMRXFJBBXMX-UPVQGACJSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c[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(n4)c5ccccc5
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(n4)c5ccccc5
ACDLabs 10.04O=C5NS(=O)(=O)C(c1ccc(cc1)CC(c3nc(c2ccccc2)cn3)NS(=O)(=O)c4cccc(c4)C(F)(F)F)C5
OpenEye OEToolkits 1.5.0c1ccc(cc1)c2c[nH]c(n2)C(Cc3ccc(cc3)C4CC(=O)NS4(=O)=O)NS(=O)(=O)c5cccc(c5)C(F)(F)F
FormulaC27 H23 F3 N4 O5 S2
NameN-[(1S)-2-{4-[(5S)-1,1-dioxido-3-oxoisothiazolidin-5-yl]phenyl}-1-(4-phenyl-1H-imidazol-2-yl)ethyl]-3-(trifluoromethyl)benzenesulfonamide
ChEMBL
DrugBank
ZINCZINC000028977758
PDB chain2veu 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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PDB2veu Isothiazolidinone Inhibitors of Ptp1B Containing Imidazoles and Imidazolines
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y46 R47 D48 D181 F182 C215 S216 A217 I219 G220 R221 D298
Binding residue
(residue number reindexed from 1)		Y44 R45 D46 D179 F180 C213 S214 A215 I217 G218 R219 D296
Annotation score1
Binding affinityMOAD: ic50=100nM
PDBbind-CN: -logKd/Ki=7.00,IC50=100nM
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:2veu, PDBe:2veu, PDBj:2veu
PDBsum2veu
PubMed18037290
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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