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 (E)-9-(But-2-en-1-yl)-8-(3,4,5-trimethoxybenzyl)-9H-purin-6-amine Ligand Info
Canonical SMILES CC=CCN1C(=NC2=C(N=CN=C21)N)CC3=CC(=C(C(=C3)OC)OC)OC
InChI 1S/C19H23N5O3/c1-5-6-7-24-15(23-16-18(20)21-11-22-19(16)24)10-12-8-13(25-2)17(27-4)14(9-12)26-3/h5-6,8-9,11H,7,10H2,1-4H3,(H2,20,21,22)/b6-5+
InChIKey ZAFMHPQRCYVTLV-AATRIKPKSA-N
PubChem Compound ID 44376524
Drug Binding Sites of Target  Top
PDB ID: 6OLX      Hsp90-alpha S52A bound to PU-11-trans
Method X-ray diffraction Resolution 1.44 Å Mutation Yes [1]
PDB Sequence
EVETFAFQAE
25
IAQLMSLIIN
35
TFYSNKEIFL
45
RELISNASDA
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)
PHE22
4.771
ASN51
3.633
ALA52
4.149
ALA55
3.262
ASP93
2.979
ILE96
4.320
GLY97
3.958
MET98
3.505
LEU103
3.782
LEU107
3.633
Residue
Distance (Å)
ALA111
3.897
GLY135
3.870
VAL136
4.554
PHE138
3.450
TYR139
3.170
VAL150
3.926
TRP162
3.666
THR184
3.513
VAL186
4.837
PDB ID: 6N8X      Hsp90-alpha bound to PU-11-trans
Method X-ray diffraction Resolution 1.49 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

YPITLFVEKE
225
Residue
Distance (Å)
PHE22
4.798
ASN51
3.613
SER52
4.077
ALA55
3.255
ASP93
3.015
ILE96
4.369
GLY97
3.957
MET98
3.486
LEU103
3.754
LEU107
3.616
Residue
Distance (Å)
ALA111
3.896
GLY135
3.835
VAL136
4.546
PHE138
3.423
TYR139
3.210
VAL150
3.901
TRP162
3.613
THR184
3.496
VAL186
4.980
References  Top
REF 1 Structures of Hsp90Alpha and Hsp90beta bound to a purine-scaffold inhibitor reveal an exploitable residue for drug selectivity. Proteins. 2019 Oct;87(10):869-877.

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