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 VER-49009 Ligand Info
Canonical SMILES CCNC(=O)C1=C(C(=NN1)C2=CC(=C(C=C2O)O)Cl)C3=CC=C(C=C3)OC
InChI 1S/C19H18ClN3O4/c1-3-21-19(26)18-16(10-4-6-11(27-2)7-5-10)17(22-23-18)12-8-13(20)15(25)9-14(12)24/h4-9,24-25H,3H2,1-2H3,(H,21,26)(H,22,23)
InChIKey HUNAOTXNHVALTN-UHFFFAOYSA-N
PubChem Compound ID 4369536
Drug Binding Sites of Target  Top
PDB ID: 2BSM      Novel, potent small molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design
Method X-ray diffraction Resolution 2.05 Å Mutation No [1]
PDB Sequence
EVETFAFQAE
25
IAQLMSLIIN
35
TFYSNKEIFL
45
RELISNSSDA
55
LDKIRYESLT
65

DPSKLDSGKE
75
LHINLIPNKQ
85
DRTLTIVDTG
95
IGMTKADLIN
105
NLGTIAKSGT
115

KAFMEALQAG
125
ADISMIGQFG
135
VGFYSAYLVA
145
EKVTVITKHN
155
DDEQYAWESS
165

AGGSFTVRTD
175
TGEPMGRGTK
185
VILHLKEDQT
195
EYLEERRIKE
205
IVKKHSQFIG
215

YPITLFVEK
Residue
Distance (Å)
LEU48
3.637
ASN51
3.242
SER52
3.580
ASP54
4.068
ALA55
3.227
LYS58
3.279
ASP93
2.778
ILE96
3.285
GLY97
2.900
MET98
3.585
Residue
Distance (Å)
ASP102
4.308
LEU107
3.232
GLY108
3.420
THR109
3.877
GLY135
4.318
PHE138
3.323
THR152
4.954
HIS154
4.724
THR184
2.996
VAL186
3.449
PDB ID: 3OWB      Crystal Structure of HSP90 with VER-49009
Method X-ray diffraction Resolution 2.05 Å Mutation No [2]
PDB Sequence
VETFAFQAEI
26
AQLMSLIINT
36
FYSNKEIFLR
46
ELISNSSDAL
56
DKIRYETLTD
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
3.604
ASN51
3.378
SER52
3.660
ASP54
4.207
ALA55
3.359
LYS58
3.630
ASP93
2.544
ILE96
3.297
GLY97
2.827
MET98
3.504
Residue
Distance (Å)
ASP102
3.238
LEU107
3.382
GLY108
3.498
THR109
3.806
GLY135
4.138
PHE138
3.197
THR152
4.868
HIS154
4.765
THR184
2.983
VAL186
3.331
References  Top
REF 1 Novel, potent small-molecule inhibitors of the molecular chaperone Hsp90 discovered through structure-based design. J Med Chem. 2005 Jun 30;48(13):4212-5.
REF 2 N-aryl-benzimidazolones as novel small molecule HSP90 inhibitors. Bioorg Med Chem Lett. 2010 Dec 15;20(24):7503-6.

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