Structure of PDB 4nh8 Chain A Binding Site BS01

Receptor Information
>4nh8 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]
EVETFAFQAEIAQLMSLIINTFYSNKEIFLRELISNSSDALDKIRYESLT
DPSKLDSGKELHINLIPNKQDRTLTIVDTGIGMTKADLINNLGTIAKSGT
KAFMEALQAGADISMIGQFGVGFYSAYLVAEKVTVITKHNDDEQYAWESS
AGGSFTVRTDTGEPMGRGTKVILHLKEDQTEYLEERRIKEIVKKHSQFIG
YPITLFVEK
Ligand information
Ligand ID2LC
InChIInChI=1S/C22H26FN3O3/c1-12-10-26(17-8-22(2,3)9-18(27)19(12)17)14-6-15(23)20(21(24)28)16(7-14)25-13-4-5-29-11-13/h6-7,10,13,25H,4-5,8-9,11H2,1-3H3,(H2,24,28)/t13-/m0/s1
InChIKeyGAGDTKJJVCLACJ-ZDUSSCGKSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cn(c2c1C(=O)CC(C2)(C)C)c3cc(c(c(c3)F)C(=O)N)N[C@H]4CCOC4
CACTVS 3.385Cc1cn(c2CC(C)(C)CC(=O)c12)c3cc(F)c(C(N)=O)c(N[C@H]4CCOC4)c3
ACDLabs 12.01O=C4c1c(n(cc1C)c2cc(c(c(F)c2)C(=O)N)NC3CCOC3)CC(C)(C)C4
CACTVS 3.385Cc1cn(c2CC(C)(C)CC(=O)c12)c3cc(F)c(C(N)=O)c(N[CH]4CCOC4)c3
OpenEye OEToolkits 1.7.6Cc1cn(c2c1C(=O)CC(C2)(C)C)c3cc(c(c(c3)F)C(=O)N)NC4CCOC4
FormulaC22 H26 F N3 O3
Name2-fluoro-6-[(3S)-tetrahydrofuran-3-ylamino]-4-(3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-1-yl)benzamide
ChEMBLCHEMBL3104858
DrugBank
ZINCZINC000068207165
PDB chain4nh8 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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PDB4nh8 Correlation between chemotype-dependent binding conformations of HSP90 alpha / beta and isoform selectivity-Implications for the structure-based design of HSP90 alpha / beta selective inhibitors for treating neurodegenerative diseases.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		A55 K58 M98 F138 Y139 W162
Binding residue
(residue number reindexed from 1)		A40 K43 M83 F123 Y124 W147
Annotation score1
Binding affinityMOAD: Ki=3nM
PDBbind-CN: -logKd/Ki=8.52,Ki=3nM
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:4nh8, PDBe:4nh8, PDBj:4nh8
PDBsum4nh8
PubMed24332488
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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