Structure of PDB 1uyi Chain A Binding Site BS01

Receptor Information
>1uyi 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]
HVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVE
Ligand information
Ligand IDPUZ
InChIInChI=1S/C19H20FN5O2/c1-4-5-6-9-25-15(22-16-17(21)23-19(20)24-18(16)25)11-12-10-13(26-2)7-8-14(12)27-3/h1,7-8,10H,5-6,9,11H2,2-3H3,(H2,21,23,24)
InChIKeyRMOYVWKKOKERSW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341COc1ccc(OC)c(Cc2nc3c(N)nc(F)nc3n2CCCC#C)c1
ACDLabs 10.04Fc1nc(c2nc(n(c2n1)CCCC#C)Cc3cc(OC)ccc3OC)N
OpenEye OEToolkits 1.5.0COc1ccc(c(c1)Cc2nc3c(nc(nc3n2CCCC#C)F)N)OC
FormulaC19 H20 F N5 O2
Name8-(2,5-DIMETHOXY-BENZYL)-2-FLUORO-9-PENT-9H-PURIN-6-YLAMINE
ChEMBLCHEMBL326082
DrugBankDB03137
ZINCZINC000003833894
PDB chain1uyi 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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PDB1uyi Structure-Activity Relationships in Purine-Based Inhibitor Binding to Hsp90 Isoforms
Resolution2.2 Å
Binding residue
(original residue number in PDB)		N51 A55 G97 M98 D102 L107 I110 F138 W162 E223
Binding residue
(residue number reindexed from 1)		N36 A40 G82 M83 D87 L92 I95 F123 W147 E208
Annotation score1
Binding affinityMOAD: ic50=4.1uM
PDBbind-CN: -logKd/Ki=5.39,IC50=4.1uM
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:1uyi, PDBe:1uyi, PDBj:1uyi
PDBsum1uyi
PubMed15217611
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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