Structure of PDB 1uy6 Chain A Binding Site BS01

Receptor Information
>1uy6 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 IDPU3
InChIInChI=1S/C19H25N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h8-9,11H,5-7,10H2,1-4H3,(H2,20,21,22)
InChIKeyTUOSCZDRWRYPRS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CCCCn1c(nc2c1ncnc2N)Cc3cc(c(c(c3)OC)OC)OC
CACTVS 3.341CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2)nc3c(N)ncnc13
ACDLabs 10.04n1c(c2nc(n(c2nc1)CCCC)Cc3cc(OC)c(OC)c(OC)c3)N
FormulaC19 H25 N5 O3
Name9-BUTYL-8-(3,4,5-TRIMETHOXYBENZYL)-9H-PURIN-6-AMINE
ChEMBLCHEMBL113690
DrugBankDB02754
ZINCZINC000003832013
PDB chain1uy6 Chain A Residue 1224 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1uy6 Structure-Activity Relationships in Purine-Based Inhibitor Binding to Hsp90 Isoforms
Resolution1.9 Å
Binding residue
(original residue number in PDB)		N51 A55 M98 L107 F138 V150 W162 T184 E223
Binding residue
(residue number reindexed from 1)		N35 A39 M82 L91 F122 V134 W146 T168 E207
Annotation score1
Binding affinityMOAD: ic50>200uM
PDBbind-CN: -logKd/Ki=3.70,IC50>200uM
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:1uy6, PDBe:1uy6, PDBj:1uy6
PDBsum1uy6
PubMed15217611
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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