Structure of PDB 2cm8 Chain A Binding Site BS01

Receptor Information
>2cm8 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]
EMEKEFEQIDKSGSWAAIYQDIRHEASDFPCRVAKLPKNKNRNRYRDVSP
FDHSRIKLHQEDNDYINASLIKMEEAQRSYILTQGPLPNTCGHFWEMVWE
QKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKS
YYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRES
GSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLL
EMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED
Ligand information
Ligand IDF16
InChIInChI=1S/C9H7NO4S/c11-7-3-1-2-6(4-7)8-5-9(12)10-15(8,13)14/h1-5,11H,(H,10,12)
InChIKeyFJABEDRGNJSWCC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C2C=C(c1cccc(O)c1)S(=O)(=O)N2
OpenEye OEToolkits 1.5.0c1cc(cc(c1)O)C2=CC(=O)NS2(=O)=O
CACTVS 3.341Oc1cccc(c1)C2=CC(=O)N[S]2(=O)=O
FormulaC9 H7 N O4 S
Name5-(3-HYDROXYPHENYL)ISOTHIAZOL-3(2H)-ONE 1,1-DIOXIDE
ChEMBL
DrugBankDB07730
ZINC
PDB chain2cm8 Chain A Residue 1299 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2cm8 Structural Basis for Inhibition of Protein-Tyrosine Phosphatase 1B by Isothiazolidinone Heterocyclic Phosphonate Mimetics.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y46 D181 F182 C215 S216 A217 I219 G220 R221 Q262 D298
Binding residue
(residue number reindexed from 1)		Y45 D180 F181 C214 S215 A216 I218 G219 R220 Q261 D297
Annotation score1
Binding affinityMOAD: ic50=1350nM
PDBbind-CN: -logKd/Ki=5.87,IC50=1.35uM
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:2cm8, PDBe:2cm8, PDBj:2cm8
PDBsum2cm8
PubMed16916797
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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