Structure of PDB 3qdd Chain A Binding Site BS01

Receptor Information
>3qdd Chain A (length=209) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLTD
PSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGTK
AFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESSA
GGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIGY
PITLFVEKE
Ligand information
Ligand ID94M
InChIInChI=1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
InChIKeyQULDDKSCVCJTPV-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Clc3nc(nc1c3ncn1Cc2ncc(c(OC)c2C)C)N
OpenEye OEToolkits 1.7.0Cc1cnc(c(c1OC)C)Cn2cnc3c2nc(nc3Cl)N
CACTVS 3.370COc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc23)c1C
FormulaC14 H15 Cl N6 O
Name6-chloro-9-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine;
BIIB021
ChEMBLCHEMBL467399
DrugBankDB12359
ZINCZINC000014974583
PDB chain3qdd Chain A Residue 999 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3qdd EC144 Is a Potent Inhibitor of the Heat Shock Protein 90.
Resolution1.79 Å
Binding residue
(original residue number in PDB)		A55 G97 M98 L107 F138 W162
Binding residue
(residue number reindexed from 1)		A39 G81 M82 L91 F122 W146
Annotation score1
Binding affinityMOAD: Ki=1.7nM
PDBbind-CN: -logKd/Ki=8.77,Ki=1.7nM
BindingDB: Ki=1.7nM,EC50=38nM,IC50=5.1nM
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:3qdd, PDBe:3qdd, PDBj:3qdd
PDBsum3qdd
PubMed22938030
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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