Structure of PDB 4eft Chain A Binding Site BS01

Receptor Information
>4eft Chain A (length=207) 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
PITLFVE
Ligand information
Ligand IDEFT
InChIInChI=1S/C16H19N3O/c17-10-12(8-11-4-2-1-3-5-11)16-14-7-6-13(20)9-15(14)18-19-16/h6-7,9,11-12,20H,1-5,8H2,(H,18,19)/t12-/m0/s1
InChIKeyAOMNIOAFHKBEKZ-LBPRGKRZSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Oc1ccc2c([nH]nc2[CH](CC3CCCCC3)C#N)c1
ACDLabs 12.01N#CC(c2nnc1cc(O)ccc12)CC3CCCCC3
OpenEye OEToolkits 1.7.6c1cc2c(cc1O)[nH]nc2C(CC3CCCCC3)C#N
CACTVS 3.370Oc1ccc2c([nH]nc2[C@@H](CC3CCCCC3)C#N)c1
OpenEye OEToolkits 1.7.6c1cc2c(cc1O)[nH]nc2[C@@H](CC3CCCCC3)C#N
FormulaC16 H19 N3 O
Name(2R)-3-cyclohexyl-2-(6-hydroxy-1H-indazol-3-yl)propanenitrile
ChEMBL
DrugBank
ZINCZINC000084722812
PDB chain4eft 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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PDB4eft Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90
Resolution2.12 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 M98 L103 F138 W162 T184
Binding residue
(residue number reindexed from 1)		N35 A39 D77 M82 L87 F122 W146 T168
Annotation score1
Binding affinityMOAD: ic50=85uM
PDBbind-CN: -logKd/Ki=4.07,IC50=85uM
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:4eft, PDBe:4eft, PDBj:4eft
PDBsum4eft
PubMed22632933
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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