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 N-butyl-5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-2,4-dihydroxy-N-methylbenzamide Ligand Info
Canonical SMILES CCCCN(C)C(=O)C1=C(C=C(C(=C1)C2=NNC(=O)N2C3=CC=CC=C3F)O)O
InChI 1S/C20H21FN4O4/c1-3-4-9-24(2)19(28)13-10-12(16(26)11-17(13)27)18-22-23-20(29)25(18)15-8-6-5-7-14(15)21/h5-8,10-11,26-27H,3-4,9H2,1-2H3,(H,23,29)
InChIKey LRPFOJAUXAMOQR-UHFFFAOYSA-N
PubChem Compound ID 135567174
Drug Binding Sites of Target  Top
PDB ID: 5J6L      Crystal Structure of Hsp90-alpha N-domain in complex with N-Butyl-5-[4-(2-fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-benzamide
Method X-ray diffraction Resolution 1.75 Å Mutation No [1]
PDB Sequence
EVETFAFQAE
25
IAQLMSLIIN
35
TFYSNKEIFL
45
RELISNSSDA
55
LDKIRYESLT
65

DPSKLDSGKE
75
LHINLIPNKQ
85
DRTLTIVDTG
95
IGMTKADLIN
105
NAGTIAKSGT
115

KAFMEALQAG
125
ADISMIGQFG
135
VGFYSAYLVA
145
EKVTVITKHN
155
DDEQYAWESS
165

AGGSFTVRTD
175
TGEPMGRGTK
185
VILHLKEDQT
195
EYLEERRIKE
205
IVKKHSQFIG
215

YPITLFVE
Residue
Distance (Å)
LEU48
3.972
ASN51
2.897
SER52
3.802
ASP54
3.992
ALA55
3.106
LYS58
2.944
ASP93
2.658
ILE96
3.431
GLY97
2.731
MET98
3.587
Residue
Distance (Å)
LEU103
3.834
ASN106
3.529
ALA107
4.307
PHE138
3.253
TYR139
4.127
VAL150
3.619
TRP162
3.431
THR184
3.456
VAL186
3.518
PDB ID: 5J9X      HSP90 in complex with N-Butyl-5-[4-(2-fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-benzamide
Method X-ray diffraction Resolution 1.80 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

YPITLFVE
Residue
Distance (Å)
PHE22
4.798
LEU48
3.107
SER50
4.507
ASN51
2.138
SER52
2.360
ASP54
2.467
ALA55
2.604
LYS58
2.813
ILE91
4.977
ASP93
1.878
GLY95
4.630
ILE96
2.252
GLY97
1.998
MET98
2.096
Residue
Distance (Å)
ASP102
4.162
LEU103
2.479
LEU107
2.469
GLY108
4.552
ILE110
4.022
PHE138
2.631
TYR139
3.576
VAL150
2.174
THR152
4.704
HIS154
4.271
TRP162
3.120
THR184
2.818
VAL186
2.511
References  Top
REF 1 Protein conformational flexibility modulates kinetics and thermodynamics of drug binding. Nat Commun. 2017 Dec 22;8(1):2276.

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