Structure of PDB 1uyg Chain A Binding Site BS01

Receptor Information
>1uyg 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 IDPU2
InChIInChI=1S/C14H14FN5O2/c1-21-8-3-4-9(22-2)7(5-8)6-10-17-11-12(16)19-14(15)20-13(11)18-10/h3-5H,6H2,1-2H3,(H3,16,17,18,19,20)
InChIKeyMWHAHELTVGJGFJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc(OC)c(Cc2[nH]c3c(N)nc(F)nc3n2)c1
OpenEye OEToolkits 1.5.0COc1ccc(c(c1)Cc2[nH]c3c(nc(nc3n2)F)N)OC
ACDLabs 10.04Fc2nc1nc(nc1c(n2)N)Cc3cc(OC)ccc3OC
FormulaC14 H14 F N5 O2
Name8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9H-PURIN-6-YLAMINE
ChEMBLCHEMBL324951
DrugBankDB03093
ZINCZINC000003833893
PDB chain1uyg 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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PDB1uyg Structure-Activity Relationships in Purine-Based Inhibitor Binding to Hsp90 Isoforms
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N51 A55 G97 M98 L107 F138 Y139 W162 E223
Binding residue
(residue number reindexed from 1)		N36 A40 G82 M83 L92 F123 Y124 W147 E208
Annotation score1
Binding affinityMOAD: ic50=53.5uM
PDBbind-CN: -logKd/Ki=4.27,IC50=53.5uM
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:1uyg, PDBe:1uyg, PDBj:1uyg
PDBsum1uyg
PubMed15217611
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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