Structure of PDB 1uyk Chain A Binding Site BS01

Receptor Information
>1uyk 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 IDPUX
InChIInChI=1S/C17H18FN5O2/c1-2-3-6-23-13(20-14-15(19)21-17(18)22-16(14)23)8-10-4-5-11-12(7-10)25-9-24-11/h4-5,7H,2-3,6,8-9H2,1H3,(H2,19,21,22)
InChIKeyARWHTQLGMWHTAZ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCn1c(Cc2ccc3OCOc3c2)nc4c(N)nc(F)nc14
ACDLabs 10.04Fc1nc2n(c(nc2c(n1)N)Cc3ccc4OCOc4c3)CCCC
OpenEye OEToolkits 1.5.0CCCCn1c(nc2c1nc(nc2N)F)Cc3ccc4c(c3)OCO4
FormulaC17 H18 F N5 O2
Name8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-2-FLUORO-9H-PURIN-6-YLAMINE
ChEMBLCHEMBL109822
DrugBankDB04254
ZINCZINC000003833895
PDB chain1uyk 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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PDB1uyk Structure-Activity Relationships in Purine-Based Inhibitor Binding to Hsp90 Isoforms
Resolution2.2 Å
Binding residue
(original residue number in PDB)		N51 A55 I96 G97 M98 L107 F138 W162 T184 E223
Binding residue
(residue number reindexed from 1)		N36 A40 I81 G82 M83 L92 F123 W147 T169 E208
Annotation score1
Binding affinityMOAD: ic50=17.1uM
PDBbind-CN: -logKd/Ki=4.77,IC50=17.1uM
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:1uyk, PDBe:1uyk, PDBj:1uyk
PDBsum1uyk
PubMed15217611
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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