Structure of PDB 2qbs Chain A Binding Site BS01

Receptor Information
>2qbs 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
QKSRGVVMLNRVMEKGSLKCAQYWPQKEEKEMIFEDTNLKLTLISEDIKS
YYTVRQLELENLTTQETREILHFHYTTWPDFGVPESPASFLNFLFKVRES
GSLSPEHGPVVVHCSAGIGRSGTFCLADTCLLLMDKRKDPSSVDIKKVLL
EMRKFRMGLIQTADQLRFSYLAVIEGAKFIMGDSSVQDQWKELSHED
Ligand information
Ligand ID024
InChIInChI=1S/C19H20BrNO5S/c20-15-16(26-10-14(22)23)18(19(24)25)27-17(15)11-5-4-8-13(9-11)21-12-6-2-1-3-7-12/h4-5,8-9,12,21H,1-3,6-7,10H2,(H,22,23)(H,24,25)
InChIKeyRXDVFLTWXCTCEX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)COc1c(Br)c(sc1C(O)=O)c2cccc(NC3CCCCC3)c2
OpenEye OEToolkits 1.5.0c1cc(cc(c1)NC2CCCCC2)c3c(c(c(s3)C(=O)O)OCC(=O)O)Br
ACDLabs 10.04O=C(O)c3sc(c1cc(ccc1)NC2CCCCC2)c(Br)c3OCC(=O)O
FormulaC19 H20 Br N O5 S
Name4-BROMO-3-(CARBOXYMETHOXY)-5-[3-(CYCLOHEXYLAMINO)PHENYL]THIOPHENE-2-CARBOXYLIC ACID
ChEMBLCHEMBL243940
DrugBankDB06829
ZINCZINC000016052432
PDB chain2qbs Chain A Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qbs Structure-based optimization of protein tyrosine phosphatase 1B inhibitors: from the active site to the second phosphotyrosine binding site.
Resolution2.1 Å
Binding residue
(original residue number in PDB)		Y46 V49 K120 F182 I219 R221 Q262
Binding residue
(residue number reindexed from 1)		Y45 V48 K119 F181 I218 R220 Q261
Annotation score1
Binding affinityMOAD: Ki=0.21uM
PDBbind-CN: -logKd/Ki=6.68,Ki=0.21uM
BindingDB: Ki=210nM
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:2qbs, PDBe:2qbs, PDBj:2qbs
PDBsum2qbs
PubMed17705360
UniProtP18031|PTN1_HUMAN Tyrosine-protein phosphatase non-receptor type 1 (Gene Name=PTPN1)

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