Structure of PDB 4lwh Chain A Binding Site BS01

Receptor Information
>4lwh Chain A (length=208) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVE
Ligand information
Ligand IDFJ5
InChIInChI=1S/C27H31N3O5/c1-16(2)20-13-21(23(32)14-22(20)31)25-24(27(35-29-25)28-26(33)19-7-8-19)18-5-3-17(4-6-18)15-30-9-11-34-12-10-30/h3-6,13-14,16,19,31-32H,7-12,15H2,1-2H3,(H,28,33)
InChIKeyHCEPAGMKRSAQJJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CC(C)c1cc(c(cc1O)O)c2c(c(on2)NC(=O)C3CC3)c4ccc(cc4)CN5CCOCC5
CACTVS 3.385CC(C)c1cc(c(O)cc1O)c2noc(NC(=O)C3CC3)c2c4ccc(CN5CCOCC5)cc4
ACDLabs 12.01O=C(Nc2onc(c1c(O)cc(O)c(c1)C(C)C)c2c3ccc(cc3)CN4CCOCC4)C5CC5
FormulaC27 H31 N3 O5
NameN-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazol-5-yl}cyclopropanecarboxamide
ChEMBLCHEMBL3342720
DrugBank
ZINCZINC000098208890
PDB chain4lwh Chain A Residue 301 [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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PDB4lwh Discovery of potent N-(isoxazol-5-yl)amides as HSP90 inhibitors.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		N51 A55 K58 D93 I96 G97 M98 L107 T109 F138 T184
Binding residue
(residue number reindexed from 1)		N36 A40 K43 D78 I81 G82 M83 L92 T94 F123 T169
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.57,IC50=0.027uM
BindingDB: IC50=27nM
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:4lwh, PDBe:4lwh, PDBj:4lwh
PDBsum4lwh
PubMed25313505
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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