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 4-(1,3-Benzodioxol-5-YL)-5-(5-ethyl-2,4-dihydroxyphenyl)-2H-pyrazole-3-carboxylic acid Ligand Info
Canonical SMILES CCC1=CC(=C(C=C1O)O)C2=NNC(=C2C3=CC4=C(C=C3)OCO4)C(=O)O
InChI 1S/C19H16N2O6/c1-2-9-5-11(13(23)7-12(9)22)17-16(18(19(24)25)21-20-17)10-3-4-14-15(6-10)27-8-26-14/h3-7,22-23H,2,8H2,1H3,(H,20,21)(H,24,25)
InChIKey LCTWZJKHOGKNMX-UHFFFAOYSA-N
PubChem Compound ID 656974
Drug Binding Sites of Target  Top
PDB ID: 1YC1      Crystal Structures of human HSP90alpha complexed with dihydroxyphenylpyrazoles
Method X-ray diffraction Resolution 1.70 Å Mutation No [1]
PDB Sequence
EEVETFAFQA
24
EIAQLMSLII
34
NTFYSNKEIF
44
LRELISNSSD
54
ALDKIRYETL
64

TDPSKLDSGK
74
ELHINLIPNK
84
QDRTLTIVDT
94
GIGMTKADLI
104
NNLGTIAKSG
114

TKAFMEALQA
124
GADISMIGQF
134
GVGFYSAYLV
144
AEKVTVITKH
154
NDDEQYAWES
164

SAGGSFTVRT
174
DTGEPMGRGT
184
KVILHLKEDQ
194
TEYLEERRIK
204
EIVKKHSQFI
214

GYPITLFVEK
224
Residue
Distance (Å)
LEU48
3.719
ASN51
3.384
SER52
3.784
ASP54
4.508
ALA55
3.143
LYS58
2.835
ASP93
2.698
ILE96
3.479
GLY97
2.937
Residue
Distance (Å)
MET98
3.491
ASN106
3.723
LEU107
3.640
GLY135
4.281
PHE138
3.418
VAL150
3.932
THR184
3.380
VAL186
3.483
PDB ID: 1YC3      Crystal Structure of human HSP90alpha complexed with dihydroxyphenylpyrazoles
Method X-ray diffraction Resolution 2.12 Å Mutation No [1]
PDB Sequence
QPMEEEEVET
19
FAFQAEIAQL
29
MSLIINTFYS
39
NKEIFLRELI
49
SNSSDALDKI
59

RYETLTDPSK
69
LDSGKELHIN
79
LIPNKQDRTL
89
TIVDTGIGMT
99
KADLINNLGT
109

IAKSGTKAFM
119
EALQAGADIS
129
MIGQFGVGFY
139
SAYLVAEKVT
149
VITKHNDDEQ
159

YAWESSAGGS
169
FTVRTDTGEP
179
MGRGTKVILH
189
LKEDQTEYLE
199
ERRIKEIVKK
209

HSQFIGYPIT
219
LFVE
Residue
Distance (Å)
LEU48
3.998
SER50
4.961
ASN51
2.810
SER52
3.745
ASP54
3.870
ALA55
3.172
LYS58
2.973
ASP93
2.622
ILE96
3.114
GLY97
2.674
Residue
Distance (Å)
MET98
3.397
ASP102
4.803
ASN106
3.917
LEU107
3.867
PHE138
3.187
VAL150
4.237
THR152
4.872
THR184
3.240
VAL186
3.416
References  Top
REF 1 Crystal structures of human HSP90alpha-complexed with dihydroxyphenylpyrazoles. Bioorg Med Chem Lett. 2005 Mar 1;15(5):1475-8.

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