Structure of PDB 2uwd Chain A Binding Site BS03

Receptor Information
>2uwd 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 ID2GG
InChIInChI=1S/C19H17ClN2O5/c1-3-21-19(25)17-16(10-4-6-11(26-2)7-5-10)18(27-22-17)12-8-13(20)15(24)9-14(12)23/h4-9,23-24H,3H2,1-2H3,(H,21,25)
InChIKeyJXPCDMPJCKNLBY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCNC(=O)c1c(c(on1)c2cc(c(cc2O)O)Cl)c3ccc(cc3)OC
CACTVS 3.341CCNC(=O)c1noc(c2cc(Cl)c(O)cc2O)c1c3ccc(OC)cc3
ACDLabs 10.04O=C(c2noc(c2c1ccc(OC)cc1)c3cc(Cl)c(O)cc3O)NCC
FormulaC19 H17 Cl N2 O5
Name5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-(4-METHOXYPHENYL)ISOXAZOLE-3-CARBOXAMIDE
ChEMBLCHEMBL252124
DrugBankDB06964
ZINCZINC000014974852
PDB chain2uwd Chain A Residue 1228 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2uwd Inhibition of the heat shock protein 90 molecular chaperone in vitro and in vivo by novel, synthetic, potent resorcinylic pyrazole/isoxazole amide analogues.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N51 S52 A55 D93 I96 G97 M98 D102 L107 G108 F138 T184 V186
Binding residue
(residue number reindexed from 1)		N36 S37 A40 D78 I81 G82 M83 D87 L92 G93 F123 T169 V171
Annotation score1
Binding affinityMOAD: Kd=4.5nM
PDBbind-CN: -logKd/Ki=8.35,Kd=4.5nM
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:2uwd, PDBe:2uwd, PDBj:2uwd
PDBsum2uwd
PubMed17431102
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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