Structure of PDB 4o04 Chain A Binding Site BS01

Receptor Information
>4o04 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 ID2Q8
InChIInChI=1S/C21H25N3O2/c1-21(2)10-16-19(18(25)11-21)15-8-9-23(3)12-17(15)24(16)14-6-4-13(5-7-14)20(22)26/h4-7H,8-12H2,1-3H3,(H2,22,26)
InChIKeySMJJAAHWGIEVIU-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(N)c4ccc(n1c3c(c2c1CN(CC2)C)C(=O)CC(C3)(C)C)cc4
OpenEye OEToolkits 1.7.6CC1(Cc2c(c3c(n2c4ccc(cc4)C(=O)N)CN(CC3)C)C(=O)C1)C
CACTVS 3.385CN1CCc2c(C1)n(c3CC(C)(C)CC(=O)c23)c4ccc(cc4)C(N)=O
FormulaC21 H25 N3 O2
Name4-(2,7,7-trimethyl-5-oxo-1,2,3,4,5,6,7,8-octahydro-9H-beta-carbolin-9-yl)benzamide
ChEMBLCHEMBL3235330
DrugBank
ZINCZINC000169307782
PDB chain4o04 Chain A Residue 4000 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4o04 Identification of Novel HSP90 alpha / beta Isoform Selective Inhibitors Using Structure-Based Drug Design. Demonstration of Potential Utility in Treating CNS Disorders such as Huntington's Disease.
Resolution1.82 Å
Binding residue
(original residue number in PDB)		N51 M98 G135 F138 Y139 W162
Binding residue
(residue number reindexed from 1)		N36 M83 G120 F123 Y124 W147
Annotation score1
Binding affinityMOAD: Ki=0.69uM
PDBbind-CN: -logKd/Ki=6.16,Ki=0.69uM
BindingDB: Ki=690nM
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
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Biological Process
External links
PDB RCSB:4o04, PDBe:4o04, PDBj:4o04
PDBsum4o04
PubMed24673104
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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