Structure of PDB 6n8x Chain A Binding Site BS01

Receptor Information
>6n8x 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]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVEKE
Ligand information
Ligand IDKFY
InChIInChI=1S/C19H23N5O3/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/h5-6,8-9,11H,7,10H2,1-4H3,(H2,20,21,22)/b6-5+
InChIKeyZAFMHPQRCYVTLV-AATRIKPKSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c12ncnc(c1nc(n2C\C=C\C)Cc3cc(OC)c(OC)c(c3)OC)N
OpenEye OEToolkits 2.0.6C/C=C/Cn1c(nc2c1ncnc2N)Cc3cc(c(c(c3)OC)OC)OC
CACTVS 3.385COc1cc(Cc2nc3c(N)ncnc3n2CC=CC)cc(OC)c1OC
CACTVS 3.385COc1cc(Cc2nc3c(N)ncnc3n2C/C=C/C)cc(OC)c1OC
OpenEye OEToolkits 2.0.6CC=CCn1c(nc2c1ncnc2N)Cc3cc(c(c(c3)OC)OC)OC
FormulaC19 H23 N5 O3
Name9-[(2E)-but-2-en-1-yl]-8-[(3,4,5-trimethoxyphenyl)methyl]-9H-purin-6-amine
ChEMBLCHEMBL350813
DrugBank
ZINCZINC000013839107
PDB chain6n8x Chain A Residue 301 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6n8x Structures of Hsp90 alpha and Hsp90 beta bound to a purine-scaffold inhibitor reveal an exploitable residue for drug selectivity.
Resolution1.49484 Å
Binding residue
(original residue number in PDB)		N51 A55 M98 L107 F138 Y139 W162 T184
Binding residue
(residue number reindexed from 1)		N36 A40 M83 L92 F123 Y124 W147 T169
Annotation score1
Binding affinityMOAD: Kd=2uM
PDBbind-CN: -logKd/Ki=5.70,Kd=2.0uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:6n8x, PDBe:6n8x, PDBj:6n8x
PDBsum6n8x
PubMed31141217
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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