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 5-[4-(2-fluorophenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]-N-[(furan-2-yl)methyl]-2,4-dihydroxy-N-methylbenzamide Ligand Info
Canonical SMILES CN(CC1=CC=CO1)C(=O)C2=C(C=C(C(=C2)C3=NNC(=O)N3C4=CC=CC=C4F)O)O
InChI 1S/C21H17FN4O5/c1-25(11-12-5-4-8-31-12)20(29)14-9-13(17(27)10-18(14)28)19-23-24-21(30)26(19)16-7-3-2-6-15(16)22/h2-10,27-28H,11H2,1H3,(H,24,30)
InChIKey PAVRUOXGJYRCJO-UHFFFAOYSA-N
PubChem Compound ID 135567164
Drug Binding Sites of Target  Top
PDB ID: 5J6M      Crystal Structure of Hsp90-alpha N-domain L107 mutant in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-N-furan-2-ylmethyl-2,4-dihydroxy-N-methyl-benzamide
Method X-ray diffraction Resolution 1.64 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

YPITLFVEKE
225
R
Residue
Distance (Å)
LEU48
4.019
ASN51
2.816
SER52
3.879
ASP54
3.907
ALA55
3.134
LYS58
2.819
ASP93
2.622
ILE96
3.424
GLY97
2.785
Residue
Distance (Å)
MET98
3.565
ASP102
4.461
LEU103
3.720
ASN106
3.175
PHE138
3.285
VAL150
3.656
TRP162
3.595
THR184
3.507
VAL186
3.547
PDB ID: 5J20      HSP90 in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-N-furan-2-ylmethyl-2,4-dihydroxy-N-methyl-benzamide
Method X-ray diffraction Resolution 1.76 Å Mutation No [1]
PDB Sequence
AVETFAFQAE
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)
LEU48
2.803
ASN51
2.056
SER52
2.709
ASP54
2.975
ALA55
2.744
LYS58
1.938
ASP93
2.608
GLY95
4.516
ILE96
2.770
GLY97
2.793
Residue
Distance (Å)
MET98
2.705
ASP102
4.775
LEU103
2.909
LEU107
2.556
PHE138
2.734
VAL150
3.004
THR152
4.515
TRP162
3.690
THR184
2.772
VAL186
2.606
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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