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 Ganetespib Ligand Info
Canonical SMILES CC(C)C1=C(C=C(C(=C1)C2=NNC(=O)N2C3=CC4=C(C=C3)N(C=C4)C)O)O
InChI 1S/C20H20N4O3/c1-11(2)14-9-15(18(26)10-17(14)25)19-21-22-20(27)24(19)13-4-5-16-12(8-13)6-7-23(16)3/h4-11,25-26H,1-3H3,(H,22,27)
InChIKey RVAQIUULWULRNW-UHFFFAOYSA-N
PubChem Compound ID 135564985
Drug Binding Sites of Target  Top
PDB ID: 6LSZ      HSP 90 in complex with Ganetespib
Method X-ray diffraction Resolution 1.99 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
3.609
ASN51
3.226
SER52
3.753
ASP54
3.675
ALA55
3.074
LYS58
2.923
ASP93
2.557
ILE96
3.348
GLY97
2.486
MET98
3.502
Residue
Distance (Å)
LEU107
3.588
GLY108
3.490
THR109
3.115
GLY135
3.641
PHE138
3.380
VAL150
4.242
THR152
4.866
THR184
3.478
VAL186
3.391
PDB ID: 3TUH      Crystal Structure of the N-terminal domain of an HSP90 in the presence of an the inhibitor ganetespib
Method X-ray diffraction Resolution 1.80 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
3.841
ASN51
3.468
SER52
3.917
ASP54
4.139
ALA55
3.086
LYS58
2.899
ASP93
2.686
ILE96
3.418
GLY97
2.735
Residue
Distance (Å)
MET98
3.538
ASN106
3.672
LEU107
3.776
GLY135
4.168
PHE138
3.470
VAL150
4.171
THR152
4.836
THR184
3.287
VAL186
3.309
References  Top
REF 1 Structure of HSP90 in complex with Ganetespib
REF 2 Crystal Structure of the N-terminal domain of an HSP90 in the presence of an the inhibitor ganetespib

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