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]-2,4-dihydroxy-N-methyl-N-propylbenzene-1-sulfonamide Ligand Info
Canonical SMILES CCCN(C)S(=O)(=O)C1=C(C=C(C(=C1)C2=NNC(=O)N2C3=CC=CC=C3F)O)O
InChI 1S/C18H19FN4O5S/c1-3-8-22(2)29(27,28)16-9-11(14(24)10-15(16)25)17-20-21-18(26)23(17)13-7-5-4-6-12(13)19/h4-7,9-10,24-25H,3,8H2,1-2H3,(H,21,26)
InChIKey NSUUJCLUFLXEHL-UHFFFAOYSA-N
PubChem Compound ID 135567165
Drug Binding Sites of Target  Top
PDB ID: 5J6N      Crystal Structure of Hsp90-alpha N-domain L107A mutant in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propyl-benzenesulfonamide
Method X-ray diffraction Resolution 1.90 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

YPITLFVEK
Residue
Distance (Å)
LEU48
3.670
ASN51
2.774
SER52
3.766
ASP54
3.980
ALA55
3.159
LYS58
2.980
ASP93
2.607
ILE96
3.504
GLY97
2.744
Residue
Distance (Å)
MET98
3.498
LEU103
3.870
ASN106
3.539
PHE138
3.275
VAL150
3.590
TRP162
3.763
THR184
3.467
VAL186
3.387
PDB ID: 5J27      HSP90 in complex with 5-[4-(2-Fluoro-phenyl)-5-oxo-4,5-dihydro-1H-[1,2,4]triazol-3-yl]-2,4-dihydroxy-N-methyl-N-propyl-benzenesulfonamide
Method X-ray diffraction Resolution 1.70 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
3.720
ASN51
2.842
SER52
3.781
ASP54
4.061
ALA55
3.130
LYS58
3.087
ASP93
2.622
ILE96
3.337
GLY97
2.807
Residue
Distance (Å)
MET98
3.627
LEU103
3.903
LEU107
3.207
PHE138
3.379
VAL150
3.730
TRP162
4.006
THR184
3.615
VAL186
3.446
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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