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 SNX-2112 Ligand Info
Canonical SMILES CC1(CC2=C(C(=O)C1)C(=NN2C3=CC(=C(C=C3)C(=O)N)NC4CCC(CC4)O)C(F)(F)F)C
InChI 1S/C23H27F3N4O3/c1-22(2)10-17-19(18(32)11-22)20(23(24,25)26)29-30(17)13-5-8-15(21(27)33)16(9-13)28-12-3-6-14(31)7-4-12/h5,8-9,12,14,28,31H,3-4,6-7,10-11H2,1-2H3,(H2,27,33)
InChIKey ZFVRYNYOPQZKDG-UHFFFAOYSA-N
PubChem Compound ID 24772860
Drug Binding Sites of Target  Top
PDB ID: 6LTK      HSP90 in complex with SNX-2112
Method X-ray diffraction Resolution 2.14 Å Mutation No [1]
PDB Sequence
VETFAFQAEI
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

PITLFVEK
Residue
Distance (Å)
LEU48
4.734
ASN51
3.784
SER52
3.464
ASP54
4.201
ALA55
3.243
LYS58
3.009
ASP93
2.849
ILE96
4.536
MET98
3.705
ASP102
4.286
LEU103
4.084
Residue
Distance (Å)
LEU107
3.202
GLY108
4.439
ALA111
3.454
GLY135
2.698
VAL136
3.763
PHE138
3.777
TYR139
2.719
VAL150
4.380
TRP162
3.368
THR184
3.525
VAL186
4.594
PDB ID: 4NH7      Correlation between chemotype-dependent binding conformations of HSP90 alpha/beta and isoform selectivity
Method X-ray diffraction Resolution 2.00 Å Mutation No [2]
PDB Sequence
VETFAFQAEI
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
VKKHSFIGYP
217

ITLFVEK
Residue
Distance (Å)
ILE26
4.808
LEU48
4.968
ASN51
3.928
SER52
3.866
ASP54
4.308
ALA55
3.328
LYS58
2.944
ASP93
2.949
ILE96
4.281
GLY97
4.788
MET98
3.827
ASP102
4.131
Residue
Distance (Å)
LEU103
3.852
LEU107
3.253
GLY108
4.122
ALA111
3.485
GLY135
3.002
VAL136
3.789
PHE138
3.713
TYR139
2.684
VAL150
4.281
TRP162
3.406
THR184
3.510
VAL186
4.627
References  Top
REF 1 Complex Crystal Structure Determination and in vitro Anti-non-small Cell Lung Cancer Activity of Hsp90 (N) Inhibitor SNX-2112. Front Cell Dev Biol. 2021 Mar 29;9:650106.
REF 2 Correlation between chemotype-dependent binding conformations of HSP90Alpha/beta and isoform selectivity-Implications for the structure-based design of HSP90Alpha/beta selective inhibitors for treating neurodegenerative diseases. Bioorg Med Chem Lett. 2014 Jan 1;24(1):204-8.

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