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 5-(5-Chloro-2,4-Dihydroxyphenyl)-N-Ethyl-4-[4-(Morpholin-4-Ylmethyl)phenyl]isoxazole-3-Carboxamide Ligand Info
Canonical SMILES CCNC(=O)C1=NOC(=C1C2=CC=C(C=C2)CN3CCOCC3)C4=CC(=C(C=C4O)O)Cl
InChI 1S/C23H24ClN3O5/c1-2-25-23(30)21-20(22(32-26-21)16-11-17(24)19(29)12-18(16)28)15-5-3-14(4-6-15)13-27-7-9-31-10-8-27/h3-6,11-12,28-29H,2,7-10,13H2,1H3,(H,25,30)
InChIKey APGOABVITLQCKW-UHFFFAOYSA-N
PubChem Compound ID 135525416
Drug Binding Sites of Target  Top
PDB ID: 2VCJ      4,5 Diaryl Isoxazole Hsp90 Chaperone Inhibitors: Potential Therapeutic Agents for the Treatment of Cancer
Method X-ray diffraction Resolution 2.50 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
3.602
ASN51
3.163
SER52
3.692
ASP54
3.723
ALA55
2.970
LYS58
3.571
ASP93
2.780
ILE96
3.109
GLY97
3.016
MET98
3.420
Residue
Distance (Å)
ASP102
3.442
LEU107
2.970
GLY108
3.502
THR109
3.820
GLY135
4.047
PHE138
3.666
THR152
4.776
HIS154
4.950
THR184
3.144
VAL186
3.408
PDB ID: 5NYI      Crystal Structure of Hsp90-alpha N-Domain in complex with Resorcinol derivative
Method X-ray diffraction Resolution 1.44 Å Mutation No [2]
PDB Sequence
EVETFAFQAE
25
IAQLMTLIIN
35
TFYTNKEIFL
45
RELITNTTDA
55
LDKIRYETLT
65

DPTKLDTGKE
75
LHINLIPNKQ
85
DRTLTIVDTG
95
IGMTKADLIN
105
NLGTIAKTGT
115

KAFMEALQAG
125
ADITMIGQFG
135
VGFYTAYLVA
145
EKVTVITKHN
155
DDEQYAWETT
165

AGGTFTVRTD
175
TGEPMGRGTK
185
VILHLKEDQT
195
EYLEERRIKE
205
IVKKHTQFIG
215

YPITLFVEE
Residue
Distance (Å)
LEU48
3.646
ASN51
3.458
THR52
3.716
ASP54
4.464
ALA55
3.255
LYS58
3.669
ASP93
2.635
ILE96
3.684
GLY97
3.257
MET98
3.422
Residue
Distance (Å)
ASP102
3.305
LEU107
3.269
GLY108
3.577
THR109
4.101
GLY135
3.803
PHE138
3.398
THR152
4.700
HIS154
3.898
THR184
3.142
VAL186
3.439
References  Top
REF 1 4,5-diarylisoxazole Hsp90 chaperone inhibitors: potential therapeutic agents for the treatment of cancer. J Med Chem. 2008 Jan 24;51(2):196-218.
REF 2 Crystal Structure of Hsp90-alpha N-Domain in complex with resorcinol derivative

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