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Structure of PDB 1uy7 Chain A Binding Site BS01

Receptor Information
>1uy7 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 IDPU4
InChIInChI=1S/C17H21N5O/c1-3-4-9-22-14(10-12-5-7-13(23-2)8-6-12)21-15-16(18)19-11-20-17(15)22/h5-8,11H,3-4,9-10H2,1-2H3,(H2,18,19,20)
InChIKeyNVYATAJRTRFKSW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CCCCn1c(Cc2ccc(OC)cc2)nc3c(N)ncnc13
ACDLabs 10.04n1c(c2nc(n(c2nc1)CCCC)Cc3ccc(OC)cc3)N
OpenEye OEToolkits 1.5.0CCCCn1c(nc2c1ncnc2N)Cc3ccc(cc3)OC
FormulaC17 H21 N5 O
Name9-BUTYL-8-(4-METHOXYBENZYL)-9H-PURIN-6-AMINE
ChEMBLCHEMBL112834
DrugBankDB03899
ZINC
PDB chain1uy7 Chain A Residue 1224 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB1uy7 Structure-Activity Relationships in Purine-Based Inhibitor Binding to Hsp90 Isoforms
Resolution1.9 Å
Binding residue
(original residue number in PDB)		A55 M98 L107 F138 W162 T184 E223
Binding residue
(residue number reindexed from 1)		A40 M83 L92 F123 W147 T169 E208
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:1uy7, PDBe:1uy7, PDBj:1uy7
PDBsum1uy7
PubMed15217611
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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