Structure of PDB 1l8g Chain A Binding Site BS01

Receptor Information
>1l8g 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
QKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKT
YYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRES
GSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLL
DMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED
Ligand information
Ligand IDDBD
InChIInChI=1S/C18H14N2O9S2/c21-14(18(24)25)19-16-12(17(22)23)9-5-6-28-10(13(9)30-16)7-29-15-8-3-1-2-4-11(8)31(26,27)20-15/h1-4,10H,5-7H2,(H,19,21)(H,22,23)(H,24,25)/t10-/m0/s1
InChIKeyMDYIGSPVMWSFEZ-JTQLQIEISA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=NS2(=O)=O)OCC3c4c(c(c(s4)NC(=O)C(=O)O)C(=O)O)CCO3
CACTVS 3.341OC(=O)C(=O)Nc1sc2[CH](COC3=N[S](=O)(=O)c4ccccc34)OCCc2c1C(O)=O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)C(=NS2(=O)=O)OC[C@H]3c4c(c(c(s4)NC(=O)C(=O)O)C(=O)O)CCO3
CACTVS 3.341OC(=O)C(=O)Nc1sc2[C@H](COC3=N[S](=O)(=O)c4ccccc34)OCCc2c1C(O)=O
ACDLabs 10.04O=C(O)C(=O)Nc1sc2c(c1C(=O)O)CCOC2COC4=NS(=O)(=O)c3ccccc34
FormulaC18 H14 N2 O9 S2
Name7-(1,1-DIOXO-1H-BENZO[D]ISOTHIAZOL-3-YLOXYMETHYL)-2-(OXALYL-AMINO)-4,7-DIHYDRO-5H-THIENO[2,3-C]PYRAN-3-CARBOXYLIC ACID
ChEMBLCHEMBL577144
DrugBankDB02827
ZINCZINC000001550590
PDB chain1l8g Chain A Residue 322 [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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PDB1l8g Steric hindrance as a basis for structure-based design of selective inhibitors of protein-tyrosine phosphatases.
Resolution2.5 Å
Binding residue
(original residue number in PDB)		Y46 D48 V49 K120 D181 F182 C215 S216 A217 I219 G220 R221 M258 Q262
Binding residue
(residue number reindexed from 1)		Y45 D47 V48 K119 D180 F181 C214 S215 A216 I218 G219 R220 M257 Q261
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.22,Ki=0.6uM
BindingDB: Ki=1100nM
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:1l8g, PDBe:1l8g, PDBj:1l8g
PDBsum1l8g
PubMed11732900
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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