Structure of PDB 2qct Chain A Binding Site BS01

Receptor Information
>2qct 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]
QREILQKFLDEFANEFLKLKRQSTKYKADKTYPTTVAEKPKNIKKNRYKD
ILPYDYSRVELSLITSDEDSSYINANFIKGVYGPKAYIATQGPLSTTLLD
FWRMIWEYSVLIIVMACMEYEMGKKKCERYWAEPGEMQLEFGPFSVSCEA
EKRKSDYIIRTLKVKFNSETRTIYQFHYKNWPDHDVPSSIDPILELIWDV
RCYQEDDSVPICIHCSAGCGRTGVICAIDYTWMLLKDGIIPENFSVFSLI
REMRTQRPSLVQTQEQYELVYNAVLELFKRQM
Ligand information
Ligand ID561
InChIInChI=1S/C25H24N4O5/c30-22-12-23-17(11-18(22)25(32)33)19(14-34-23)21-13-29(28-27-21)10-4-9-24(31)26-20-8-3-6-15-5-1-2-7-16(15)20/h1-3,5-8,11-12,14,21,27-28,30H,4,9-10,13H2,(H,26,31)(H,32,33)/t21-/m0/s1
InChIKeyKWXBSQWOCREJEL-NRFANRHFSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)c1cc2c(occ2[CH]3CN(CCCC(=O)Nc4cccc5ccccc45)NN3)cc1O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2NC(=O)CCCN3CC(NN3)c4coc5c4cc(c(c5)O)C(=O)O
OpenEye OEToolkits 1.5.0c1ccc2c(c1)cccc2NC(=O)CCC[N@]3C[C@H](NN3)c4coc5c4cc(c(c5)O)C(=O)O
CACTVS 3.341OC(=O)c1cc2c(occ2[C@@H]3CN(CCCC(=O)Nc4cccc5ccccc45)NN3)cc1O
ACDLabs 10.04O=C(Nc2c1ccccc1ccc2)CCCN5NNC(c3c4cc(c(O)cc4oc3)C(=O)O)C5
FormulaC25 H24 N4 O5
Name6-HYDROXY-3-{(4R)-1-[4-(1-NAPHTHYLAMINO)-4-OXOBUTYL]-1,2,3-TRIAZOLIDIN-4-YL}-1-BENZOFURAN-5-CARBOXYLIC ACID
ChEMBL
DrugBank
ZINCZINC000058627009
PDB chain2qct Chain A Residue 295 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2qct Crystal structure of Lyp and its complex with a selective inhibitor
Resolution2.8 Å
Binding residue
(original residue number in PDB)		K138 S228 A229
Binding residue
(residue number reindexed from 1)		K126 S216 A217
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) D195 C227 R233 T234 Q274
Catalytic site (residue number reindexed from 1) D183 C215 R221 T222 Q262
Enzyme Commision number 3.1.3.48: protein-tyrosine-phosphatase.
Gene Ontology
Molecular Function
GO:0004725 protein tyrosine phosphatase activity
GO:0004726 non-membrane spanning 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:2qct, PDBe:2qct, PDBj:2qct
PDBsum2qct
PubMed
UniProtQ9Y2R2|PTN22_HUMAN Tyrosine-protein phosphatase non-receptor type 22 (Gene Name=PTPN22)

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