Structure of PDB 4lwi Chain A Binding Site BS01

Receptor Information
>4lwi 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]
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTD
PSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTK
AFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSA
GGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGY
PITLFVE
Ligand information
Ligand IDFJ6
InChIInChI=1S/C23H24N2O5/c1-12(2)16-10-17(19(27)11-18(16)26)21-20(13-6-8-15(29-3)9-7-13)23(30-25-21)24-22(28)14-4-5-14/h6-12,14,26-27H,4-5H2,1-3H3,(H,24,28)
InChIKeyAVNWJTBEPNSVIJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(Nc2onc(c1c(O)cc(O)c(c1)C(C)C)c2c3ccc(OC)cc3)C4CC4
OpenEye OEToolkits 1.7.6CC(C)c1cc(c(cc1O)O)c2c(c(on2)NC(=O)C3CC3)c4ccc(cc4)OC
CACTVS 3.385COc1ccc(cc1)c2c(NC(=O)C3CC3)onc2c4cc(C(C)C)c(O)cc4O
FormulaC23 H24 N2 O5
NameN-{3-[2,4-dihydroxy-5-(propan-2-yl)phenyl]-4-(4-methoxyphenyl)-1,2-oxazol-5-yl}cyclopropanecarboxamide
ChEMBLCHEMBL3342597
DrugBank
ZINCZINC000098208891
PDB chain4lwi Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4lwi Discovery of potent N-(isoxazol-5-yl)amides as HSP90 inhibitors.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		N51 D54 A55 K58 D93 I96 G97 M98 L107 G108 T109 F138 T184
Binding residue
(residue number reindexed from 1)		N35 D38 A39 K42 D77 I80 G81 M82 L91 G92 T93 F122 T168
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.64,IC50=0.023uM
BindingDB: IC50=23nM
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
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Biological Process
External links
PDB RCSB:4lwi, PDBe:4lwi, PDBj:4lwi
PDBsum4lwi
PubMed25313505
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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