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 NVP-AUY922 Ligand Info
Canonical SMILES CCNC(=O)C1=NOC(=C1C2=CC=C(C=C2)CN3CCOCC3)C4=CC(=C(C=C4O)O)C(C)C
InChI 1S/C26H31N3O5/c1-4-27-26(32)24-23(18-7-5-17(6-8-18)15-29-9-11-33-12-10-29)25(34-28-24)20-13-19(16(2)3)21(30)14-22(20)31/h5-8,13-14,16,30-31H,4,9-12,15H2,1-3H3,(H,27,32)
InChIKey NDAZATDQFDPQBD-UHFFFAOYSA-N
PubChem Compound ID 135539077
Drug Binding Sites of Target  Top
PDB ID: 6LTI      HSP90 in complex with NVP-AUY922
Method X-ray diffraction Resolution 1.59 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)
GLU47
4.735
LEU48
3.347
SER50
4.920
ASN51
2.700
SER52
2.949
ASP54
3.885
ALA55
3.225
LYS58
3.368
ASP93
1.890
ILE96
3.394
GLY97
2.258
MET98
3.283
THR99
4.792
Residue
Distance (Å)
ASP102
2.550
LEU107
2.698
GLY108
3.219
THR109
2.796
GLY132
4.896
GLY135
3.135
VAL136
4.699
PHE138
2.933
VAL150
3.614
THR152
4.807
HIS154
3.209
THR184
3.098
VAL186
3.258
PDB ID: 2VCI      4,5 Diaryl Isoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer
Method X-ray diffraction Resolution 2.00 Å Mutation No [2]
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
3.471
ASN51
3.331
SER52
3.529
ASP54
4.193
ALA55
3.398
LYS58
3.281
ASP93
2.359
ILE96
3.354
GLY97
2.785
MET98
3.547
ASP102
3.688
Residue
Distance (Å)
LEU107
3.041
GLY108
3.782
THR109
3.257
GLY135
3.639
PHE138
3.426
VAL150
4.380
THR152
4.796
HIS154
4.449
THR184
2.903
VAL186
3.647
References  Top
REF 1 HSP90 in complex with NVP-AUY922
REF 2 4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer. J Med Chem. 2008 Jan 24;51(2):196-218.

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