Structure of PDB 1no6 Chain A Binding Site BS01

Receptor Information
>1no6 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 ID794
InChIInChI=1S/C19H13NO5/c21-17(19(24)25)20(16-10-4-3-9-14(16)18(22)23)15-11-5-7-12-6-1-2-8-13(12)15/h1-11H,(H,22,23)(H,24,25)
InChIKeyWQWCUHJIERBOSM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2N(c3ccccc3C(=O)O)C(=O)C(=O)O
CACTVS 3.341OC(=O)C(=O)N(c1ccccc1C(O)=O)c2cccc3ccccc23
ACDLabs 10.04O=C(N(c2c1ccccc1ccc2)c3ccccc3C(=O)O)C(=O)O
FormulaC19 H13 N O5
Name2-[(CARBOXYCARBONYL)(1-NAPHTHYL)AMINO]BENZOIC ACID;
COMPOUND 5;
2-(NAPHTHALEN-1-YL-OXALYL-AMINO)-BENZOIC ACID
ChEMBLCHEMBL64934
DrugBankDB03982
ZINCZINC000002047608
PDB chain1no6 Chain A Residue 322 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1no6 Discovery of a Potent, Selective Protein Tyrosine Phosphatase 1B Inhibitor Using a Linked-Fragment Strategy
Resolution2.4 Å
Binding residue
(original residue number in PDB)		Y46 V49 C215 S216 A217 I219 G220 R221 Q262 T263 G283
Binding residue
(residue number reindexed from 1)		Y45 V48 C214 S215 A216 I218 G219 R220 Q261 T262 G282
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.41,Ki=39uM
BindingDB: Ki=39000nM,Kd=26000nM
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:1no6, PDBe:1no6, PDBj:1no6
PDBsum1no6
PubMed12670229
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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