Structure of PDB 4eeh Chain A Binding Site BS01

Receptor Information
>4eeh 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 IDHH6
InChIInChI=1S/C13H10N2O2/c16-9-3-1-8(2-4-9)13-11-6-5-10(17)7-12(11)14-15-13/h1-7,16-17H,(H,14,15)
InChIKeyMUAYFXCYAHFDBS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc(ccc1c2c3ccc(cc3[nH]n2)O)O
CACTVS 3.370Oc1ccc(cc1)c2n[nH]c3cc(O)ccc23
ACDLabs 12.01n2c(c1ccc(O)cc1n2)c3ccc(O)cc3
FormulaC13 H10 N2 O2
Name3-(4-hydroxyphenyl)-1H-indazol-6-ol
ChEMBLCHEMBL2042885
DrugBank
ZINCZINC000084722807
PDB chain4eeh 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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PDB4eeh Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90
Resolution1.6 Å
Binding residue
(original residue number in PDB)		N51 A55 D93 I96 G97 M98 T184
Binding residue
(residue number reindexed from 1)		N35 A39 D77 I80 G81 M82 T168
Annotation score1
Binding affinityMOAD: ic50=45uM
PDBbind-CN: -logKd/Ki=4.35,IC50=45uM
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:4eeh, PDBe:4eeh, PDBj:4eeh
PDBsum4eeh
PubMed22632933
UniProtP07900|HS90A_HUMAN Heat shock protein HSP 90-alpha (Gene Name=HSP90AA1)

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