Structure of PDB 4efu Chain A Binding Site BS01

Receptor Information
>4efu 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 IDEFU
InChIInChI=1S/C24H23N3O2/c1-16-7-6-10-18(11-16)12-21-19-13-20(23(28)14-22(19)26-25-21)24(29)27(2)15-17-8-4-3-5-9-17/h3-11,13-14,28H,12,15H2,1-2H3,(H,25,26)
InChIKeyJTCGRDMMRLTULM-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(c1cc2c(cc1O)nnc2Cc3cccc(c3)C)N(Cc4ccccc4)C
OpenEye OEToolkits 1.7.6Cc1cccc(c1)Cc2c3cc(c(cc3[nH]n2)O)C(=O)N(C)Cc4ccccc4
CACTVS 3.370CN(Cc1ccccc1)C(=O)c2cc3c(Cc4cccc(C)c4)n[nH]c3cc2O
FormulaC24 H23 N3 O2
NameN-benzyl-6-hydroxy-N-methyl-3-(3-methylbenzyl)-1H-indazole-5-carboxamide
ChEMBLCHEMBL2042870
DrugBank
ZINCZINC000084655222
PDB chain4efu 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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PDB4efu Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90
Resolution2.0 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 G97 M98 L107 F138 W162 T184
Binding residue
(residue number reindexed from 1)		N35 A39 D77 G81 M82 L91 F122 W146 T168
Annotation score1
Binding affinityMOAD: ic50=0.25uM
PDBbind-CN: -logKd/Ki=6.60,IC50=0.25uM
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:4efu, PDBe:4efu, PDBj:4efu
PDBsum4efu
PubMed22632933
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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