Structure of PDB 2yjw Chain A Binding Site BS01

Receptor Information
>2yjw 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 IDYJW
InChIInChI=1S/C16H13NO3/c1-10-15(11-5-3-2-4-6-11)16(17-20-10)13-8-7-12(18)9-14(13)19/h2-9,18-19H,1H3
InChIKeyKARJVPOSIFHKDG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1onc(c2ccc(O)cc2O)c1c3ccccc3
ACDLabs 12.01Oc3cc(O)c(c1noc(c1c2ccccc2)C)cc3
OpenEye OEToolkits 1.7.2Cc1c(c(no1)c2ccc(cc2O)O)c3ccccc3
FormulaC16 H13 N O3
Name4-(5-METHYL-4-PHENYLISOXAZOL-3-YL)BENZENE-1,3-DIOL
ChEMBLCHEMBL1917723
DrugBank
ZINCZINC000073196871
PDB chain2yjw Chain A Residue 1224 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2yjw 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.
Resolution1.61 Å
Binding residue
(original residue number in PDB)		N51 A55 K58 D93 G97 M98 L107 G108 T184
Binding residue
(residue number reindexed from 1)		N35 A39 K42 D77 G81 M82 L91 G92 T168
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.12,IC50=7.6uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2yjw, PDBe:2yjw, PDBj:2yjw
PDBsum2yjw
PubMed21972823
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

[Back to BioLiP]