Structure of PDB 1ony Chain A Binding Site BS01

Receptor Information
>1ony Chain A (length=282) 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
EMRKFRMGLIQTADQLRFSYLAVIEGAKFIMG
Ligand information
Ligand ID588
InChIInChI=1S/C27H32N4O9S/c1-3-4-7-14-29-24(33)20(30-41(2,39)40)16-17-10-12-21(18(15-17)11-13-23(28)32)31(25(34)27(37)38)22-9-6-5-8-19(22)26(35)36/h5-6,8-13,15,20,30H,3-4,7,14,16H2,1-2H3,(H2,28,32)(H,29,33)(H,35,36)(H,37,38)/b13-11+/t20-/m0/s1
InChIKeyFSRCMOQVSVRBJH-RPAADVPWSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(N(c1ccc(cc1\C=C\C(=O)N)CC(C(=O)NCCCCC)NS(=O)(=O)C)c2ccccc2C(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0CCCCCNC(=O)C(Cc1ccc(c(c1)C=CC(=O)N)N(c2ccccc2C(=O)O)C(=O)C(=O)O)NS(=O)(=O)C
OpenEye OEToolkits 1.5.0CCCCCNC(=O)[C@H](Cc1ccc(c(c1)\C=C\C(=O)N)N(c2ccccc2C(=O)O)C(=O)C(=O)O)NS(=O)(=O)C
CACTVS 3.341CCCCCNC(=O)[CH](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(C=CC(N)=O)c1)N[S](C)(=O)=O
CACTVS 3.341CCCCCNC(=O)[C@H](Cc1ccc(N(C(=O)C(O)=O)c2ccccc2C(O)=O)c(\C=C\C(N)=O)c1)N[S](C)(=O)=O
FormulaC27 H32 N4 O9 S
Name2-{[2-(2-CARBAMOYL-VINYL)-4-(2-METHANESULFONYLAMINO-2-PENTYLCARBAMOYL-ETHYL)-PHENYL]-OXALYL-AMINO}-BENZOIC ACID;
COMPOUND 17
ChEMBLCHEMBL549752
DrugBank
ZINCZINC000014954168
PDB chain1ony 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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PDB1ony Discovery and Structure-Activity Relationship of Oxalylarylaminobenzoic Acids as Inhibitors of Protein Tyrosine Phosphatase 1B
Resolution2.15 Å
Binding residue
(original residue number in PDB)		Y46 D48 K120 C215 S216 A217 I219 G220 R221 Q262 T263 Q266 G283
Binding residue
(residue number reindexed from 1)		Y45 D47 K119 C214 S215 A216 I218 G219 R220 Q261 T262 Q265 G282
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.77,Ki=0.17uM
BindingDB: Ki=170nM
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:1ony, PDBe:1ony, PDBj:1ony
PDBsum1ony
PubMed12747781
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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