Structure of PDB 2yk2 Chain A Binding Site BS02

Receptor Information
>2yk2 Chain A (length=207) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
METFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTD
PSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTK
AFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSA
GGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGY
PITLFVE
Ligand information
Ligand IDYJX
InChIInChI=1S/C18H14N4O/c23-18-12-5-2-1-4-11(12)16-13(6-3-9-22(16)18)17-20-14-7-8-19-10-15(14)21-17/h1-2,4-5,7-8,10H,3,6,9H2,(H,20,21)
InChIKeyOBSCRMJWHBYWSE-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C2c1ccccc1C=5N2CCCC=5c4nc3ccncc3n4
OpenEye OEToolkits 1.7.2c1ccc2c(c1)C3=C(CCCN3C2=O)c4[nH]c5cnccc5n4
CACTVS 3.370O=C1N2CCCC(=C2c3ccccc13)c4[nH]c5cnccc5n4
FormulaC18 H14 N4 O
Name1-(3H-imidazo[4,5-c]pyridin-2-yl)-3,4-dihydropyrido[2,1-a]isoindol-6(2H)-one
ChEMBLCHEMBL1917724
DrugBank
ZINCZINC000073196872
PDB chain2yk2 Chain A Residue 1225 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2yk2 Tricyclic Series of Heat Shock Protein 90 (Hsp90) Inhibitors Part I: Discovery of Tricyclic Imidazo[4,5-C]Pyridines as Potent Inhibitors of the Hsp90 Molecular Chaperone.
Resolution1.74 Å
Binding residue
(original residue number in PDB)		F22 L103 L107 G108 A111 G135 F138 Y139 W162 F170
Binding residue
(residue number reindexed from 1)		F6 L87 L91 G92 A95 G119 F122 Y123 W146 F154
Annotation score1
Enzymatic activity
Enzyme Commision number 3.6.4.10: non-chaperonin molecular chaperone ATPase.
Gene Ontology
Molecular Function
GO:0005524 ATP binding
GO:0016887 ATP hydrolysis activity
GO:0051082 unfolded protein binding
GO:0140662 ATP-dependent protein folding chaperone
Biological Process
GO:0006457 protein folding

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Molecular Function
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Biological Process
External links
PDB RCSB:2yk2, PDBe:2yk2, PDBj:2yk2
PDBsum2yk2
PubMed21972823
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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