Target Binding Site Detail

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Target General Information
Ligand General Information
Drug Binding Sites of Target
References
Target General Information  Top
Target ID T18477 Target Info
Target Name Heat shock protein 90 alpha (HSP90A)
Synonyms Renal carcinoma antigen NY-REN-38; Lipopolysaccharide-associated protein 2; LPS-associated protein 2; LAP-2; Heat shock protein HSP 90-alpha; Heat shock 86 kDa; HSPCA; HSPC1; HSP90A; HSP86; HSP 86
Target Type Successful Target
Gene Name HSP90AA1
Biochemical Class Heat shock protein
UniProt ID
HS90A_HUMAN
Ligand General Information  Top
Ligand Name 4-(5-Methyl-4-Phenylisoxazol-3-Yl)benzene-1,3-Diol Ligand Info
Canonical SMILES CC1=C(C(=NO1)C2=C(C=C(C=C2)O)O)C3=CC=CC=C3
InChI 1S/C16H13NO3/c1-10-15(11-5-3-2-4-6-11)16(17-20-10)13-8-7-12(18)9-14(13)19/h2-9,18-19H,1H3
InChIKey KARJVPOSIFHKDG-UHFFFAOYSA-N
PubChem Compound ID 135566391
Drug Binding Sites of Target  Top
PDB ID: 2YJW      Tricyclic series of Hsp90 inhibitors
Method X-ray diffraction Resolution 1.61 Å Mutation No [1]
PDB Sequence
METFAFQAEI
26
AQLMSLIINT
36
FYSNKEIFLR
46
ELISNSSDAL
56
DKIRYESLTD
66

PSKLDSGKEL
76
HINLIPNKQD
86
RTLTIVDTGI
96
GMTKADLINN
106
LGTIAKSGTK
116

AFMEALQAGA
126
DISMIGQFGV
136
GFYSAYLVAE
146
KVTVITKHND
156
DEQYAWESSA
166

GGSFTVRTDT
176
GEPMGRGTKV
186
ILHLKEDQTE
196
YLEERRIKEI
206
VKKHSQFIGY
216

PITLFVE
Residue
Distance (Å)
LEU48
2.807
ASN51
2.758
SER52
2.835
ASP54
3.306
ALA55
2.854
LYS58
2.732
ASP93
2.655
GLY95
4.540
ILE96
3.232
Residue
Distance (Å)
GLY97
2.991
MET98
2.554
LEU107
3.324
GLY108
3.222
THR109
3.336
PHE138
3.147
THR152
4.170
THR184
2.730
VAL186
2.602
PDB ID: 2YK2      Tricyclic series of Hsp90 inhibitors
Method X-ray diffraction Resolution 1.74 Å Mutation No [1]
PDB Sequence
METFAFQAEI
26
AQLMSLIINT
36
FYSNKEIFLR
46
ELISNSSDAL
56
DKIRYESLTD
66

PSKLDSGKEL
76
HINLIPNKQD
86
RTLTIVDTGI
96
GMTKADLINN
106
LGTIAKSGTK
116

AFMEALQAGA
126
DISMIGQFGV
136
GFYSAYLVAE
146
KVTVITKHND
156
DEQYAWESSA
166

GGSFTVRTDT
176
GEPMGRGTKV
186
ILHLKEDQTE
196
YLEERRIKEI
206
VKKHSQFIGY
216

PITLFVE
Residue
Distance (Å)
LEU48
3.532
ASN51
3.419
SER52
3.694
ASP54
4.252
ALA55
3.368
LYS58
4.635
ASP93
2.615
ILE96
3.467
Residue
Distance (Å)
GLY97
3.339
MET98
3.520
LEU107
3.967
GLY135
4.767
PHE138
4.092
THR152
4.914
THR184
3.293
VAL186
3.405
References  Top
REF 1 Tricyclic series of heat shock protein 90 (Hsp90) inhibitors part I: discovery of tricyclic imidazo[4,5-c]pyridines as potent inhibitors of the Hsp90 molecular chaperone. J Med Chem. 2011 Oct 27;54(20):7206-19.

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