Structure of PDB 1uye Chain A Binding Site BS01

Receptor Information
>1uye Chain A (length=209) 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
YPITLFVEK
Ligand information
Ligand IDPU9
InChIInChI=1S/C20H22ClN5O3/c1-5-6-7-8-26-14(25-16-19(22)23-11-24-20(16)26)10-12-9-13(27-2)17(28-3)18(29-4)15(12)21/h1,9,11H,6-8,10H2,2-4H3,(H2,22,23,24)
InChIKeyWUJFGZAAFADPSF-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0COc1cc(c(c(c1OC)OC)Cl)Cc2nc3c(ncnc3n2CCCC#C)N
CACTVS 3.341COc1cc(Cc2nc3c(N)ncnc3n2CCCC#C)c(Cl)c(OC)c1OC
ACDLabs 10.04Clc1c(OC)c(OC)c(OC)cc1Cc3nc2c(ncnc2n3CCCC#C)N
FormulaC20 H22 Cl N5 O3
Name8-(2-CHLORO-3,4,5-TRIMETHOXY-BENZYL)-9-PENT-4-YLNYL-9H-PURIN-6-YLAMINE
ChEMBLCHEMBL326523
DrugBankDB04505
ZINCZINC000005853200
PDB chain1uye 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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PDB1uye Structure-Activity Relationships in Purine-Based Inhibitor Binding to Hsp90 Isoforms
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N51 A55 M98 L107 F138 Y139 W162
Binding residue
(residue number reindexed from 1)		N36 A40 M83 L92 F123 Y124 W147
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:1uye, PDBe:1uye, PDBj:1uye
PDBsum1uye
PubMed15217611
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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