Structure of PDB 2qbr Chain A Binding Site BS01

Receptor Information
>2qbr Chain A (length=298) 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
EMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHEDL
Ligand information
Ligand ID910
InChIInChI=1S/C20H16BrNO5S/c21-16-17(27-11-15(23)24)19(20(25)26)28-18(16)13-7-4-8-14(9-13)22-10-12-5-2-1-3-6-12/h1-9,22H,10-11H2,(H,23,24)(H,25,26)
InChIKeyXEQPGVUGYAUMSA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)c3sc(c1cc(ccc1)NCc2ccccc2)c(Br)c3OCC(=O)O
OpenEye OEToolkits 1.5.0c1ccc(cc1)CNc2cccc(c2)c3c(c(c(s3)C(=O)O)OCC(=O)O)Br
CACTVS 3.341OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(NCc3ccccc3)c2
FormulaC20 H16 Br N O5 S
Name5-[3-(BENZYLAMINO)PHENYL]-4-BROMO-3-(CARBOXYMETHOXY)THIOPHENE-2-CARBOXYLIC ACID
ChEMBLCHEMBL243731
DrugBankDB07289
ZINCZINC000016052431
PDB chain2qbr Chain A Residue 800 [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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PDB2qbr Structure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		Y46 D48 K120 F182 A217 I219 R221 G259 Q262
Binding residue
(residue number reindexed from 1)		Y45 D47 K119 F181 A216 I218 R220 G258 Q261
Annotation score1
Binding affinityMOAD: Ki=0.47uM
PDBbind-CN: -logKd/Ki=6.33,Ki=0.47uM
BindingDB: Ki=470nM
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:2qbr, PDBe:2qbr, PDBj:2qbr
PDBsum2qbr
PubMed17705360
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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