Structure of PDB 1uym Chain A Binding Site BS01

Receptor Information
>1uym Chain A (length=210) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNASDALDKIRYESLT
DPSKLDSGKELKIDIIPNPQERTLTLVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVVVITKHNDDEQYAWESS
AGGSFTVRADHGEPIGRGTKVILHLKEDQTEYLEERRVKEVVKKHSQFIG
YPITLYLEKE
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 chain1uym 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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PDB1uym Structure-Activity Relationships in Purine-Based Inhibitor Binding to Hsp90 Isoforms
Resolution2.45 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 M98 L107 F138 Y139 V150 T184 E225
Binding residue
(residue number reindexed from 1)		N36 A40 D78 M83 L92 F123 Y124 V135 T169 E210
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=6.00,IC50~1uM
BindingDB: IC50=>200000nM,EC50=3200nM
Enzymatic activity
Enzyme Commision number ?
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:1uym, PDBe:1uym, PDBj:1uym
PDBsum1uym
PubMed15217611
UniProtP08238|HS90B_HUMAN Heat shock protein HSP 90-beta (Gene Name=HSP90AB1)

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