Structure of PDB 1qxk Chain A Binding Site BS01

Receptor Information
>1qxk 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 ID429
InChIInChI=1S/C25H30N2O10/c1-15(28)27-17(12-16-8-9-20(19(30)13-16)37-14-22(31)32)24(33)26-10-3-4-11-36-21-7-5-6-18(29)23(21)25(34)35-2/h5-9,13,17,29-30H,3-4,10-12,14H2,1-2H3,(H,26,33)(H,27,28)(H,31,32)/t17-/m0/s1
InChIKeyQEANZBIJPCAREV-KRWDZBQOSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(=O)NC(Cc1ccc(c(c1)O)OCC(=O)O)C(=O)NCCCCOc2cccc(c2C(=O)OC)O
CACTVS 3.341COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc2ccc(OCC(O)=O)c(O)c2)NC(C)=O
CACTVS 3.341COC(=O)c1c(O)cccc1OCCCCNC(=O)[CH](Cc2ccc(OCC(O)=O)c(O)c2)NC(C)=O
OpenEye OEToolkits 1.5.0CC(=O)N[C@@H](Cc1ccc(c(c1)O)OCC(=O)O)C(=O)NCCCCOc2cccc(c2C(=O)OC)O
ACDLabs 10.04O=C(OC)c2c(O)cccc2OCCCCNC(=O)C(NC(=O)C)Cc1ccc(OCC(=O)O)c(O)c1
FormulaC25 H30 N2 O10
Name2-{4-[2-ACETYLAMINO-3-(4-CARBOXYMETHOXY-3-HYDROXY-PHENYL)-PROPIONYLAMINO]-BUTOXY}-6-HYDROXY-BENZOIC ACID METHYL ESTER;
COMPOUND 20
ChEMBLCHEMBL341103
DrugBank
ZINCZINC000013587215
PDB chain1qxk 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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PDB1qxk Identification of a Monoacid-Based, Cell Permeable, Selective Inhibitor of Protein Tyrosine Phosphatase 1B
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y20 R24 Y46 D48 F182 A217 G220 R221 R254 G259 Q262 Q266 G283
Binding residue
(residue number reindexed from 1)		Y19 R23 Y45 D47 F181 A216 G219 R220 R253 G258 Q261 Q265 G282
Annotation score1
Binding affinityMOAD: Ki=9uM
PDBbind-CN: -logKd/Ki=5.05,Ki=9.0uM
BindingDB: Ki=9000nM,IC50=9000nM
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:1qxk, PDBe:1qxk, PDBj:1qxk
PDBsum1qxk
PubMed14592481
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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