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 methyl 5-methyl-3-(1,2-oxazol-5-yl)-1H-pyrazole-4-carboxylate Ligand Info
Canonical SMILES CC1=C(C(=NN1)C2=CC=NO2)C(=O)OC
InChI 1S/C9H9N3O3/c1-5-7(9(13)14-2)8(12-11-5)6-3-4-10-15-6/h3-4H,1-2H3,(H,11,12)
InChIKey ATKIWUMRVKGZOO-UHFFFAOYSA-N
PubChem Compound ID 2744660
Drug Binding Sites of Target  Top
PDB ID: 2YEI      HSP90 inhibitors and drugs from fragment and virtual screening
Method X-ray diffraction Resolution 2.20 Å Mutation No [1]
PDB Sequence
HVETFAFQAE
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)
ASN51
4.568
MET98
3.746
LEU103
3.780
LEU107
3.341
GLY108
4.575
ALA111
3.802
GLY135
3.367
VAL136
4.395
Residue
Distance (Å)
GLY137
4.842
PHE138
2.979
TYR139
3.006
VAL150
3.586
TRP162
3.739
THR184
4.646
VAL186
4.373
PDB ID: 2YEJ      HSP90 inhibitors and drugs from fragment and virtual screening
Method X-ray diffraction Resolution 2.20 Å Mutation No [1]
PDB Sequence
HVETFAFQAE
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)
ASN51
4.379
MET98
3.480
LEU103
3.825
LEU107
3.644
GLY108
4.781
ALA111
4.092
GLY135
3.438
Residue
Distance (Å)
VAL136
4.133
PHE138
3.037
TYR139
3.443
VAL150
3.848
TRP162
3.399
THR184
4.596
VAL186
4.895
References  Top
REF 1 How well can fragments explore accessed chemical space? A case study from heat shock protein 90. J Med Chem. 2011 Jun 23;54(12):3989-4005.

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