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-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one Ligand Info
Canonical SMILES C1=CC=C(C(=C1)N2C(=NNC2=O)C3=CC(=C(C=C3O)O)Br)F
InChI 1S/C14H9BrFN3O3/c15-8-5-7(11(20)6-12(8)21)13-17-18-14(22)19(13)10-4-2-1-3-9(10)16/h1-6,20-21H,(H,18,22)
InChIKey WTHWBOWCSOCLLT-UHFFFAOYSA-N
PubChem Compound ID 135461028
Drug Binding Sites of Target  Top
PDB ID: 5J8U      Crystal Structure of Hsp90-alpha N-domain L107A mutant in complex with 5-(2,4-Dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one
Method X-ray diffraction Resolution 1.75 Å Mutation No [1]
PDB Sequence
VETFAFQAEI
26
AQLMSLIINT
36
FYSNKEIFLR
46
ELISNSSDAL
56
DKIRYESLTD
66

PSKLDSGKEL
76
HINLIPNKQD
86
RTLTIVDTGI
96
GMTKADLINN
106
AGTIAKSGTK
116

AFMEALQAGA
126
DISMIGQFGV
136
GFYSAYLVAE
146
KVTVITKHND
156
DEQYAWESSA
166

GGSFTVRTDT
176
GEPMGRGTKV
186
ILHLKEDQTE
196
YLEERRIKEI
206
VKKHSQFIGY
216

PITLFVEK
Residue
Distance (Å)
LEU48
3.654
ASN51
3.259
SER52
3.908
ASP54
4.081
ALA55
3.211
LYS58
2.860
ASP93
2.674
ILE96
3.469
Residue
Distance (Å)
GLY97
2.764
MET98
3.628
ALA107
4.181
GLY108
3.170
PHE138
4.054
THR184
3.547
VAL186
3.468
PDB ID: 5J8M      Crystal Structure of Hsp90-alpha N-domain L107A mutant in complex with 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one
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
3.690
ASN51
3.201
SER52
3.800
ASP54
3.825
ALA55
3.117
LYS58
2.854
ASP93
2.642
ILE96
3.459
Residue
Distance (Å)
GLY97
2.780
MET98
3.555
ALA107
3.960
GLY108
3.237
PHE138
3.067
THR152
4.981
THR184
3.358
VAL186
3.381
PDB ID: 5J2X      Crystal Structure of Hsp90-alpha N-domain in complex with 5-(5-Bromo-2,4-dihydroxy-phenyl)-4-(2-fluoro-phenyl)-2,4-dihydro-[1,2,4]triazol-3-one
Method X-ray diffraction Resolution 1.22 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

YPITLFVEK
Residue
Distance (Å)
LEU48
3.818
ASN51
3.180
SER52
3.967
ASP54
3.472
ALA55
2.941
LYS58
2.777
ASP93
2.721
ILE96
3.440
Residue
Distance (Å)
GLY97
2.729
MET98
3.468
LEU107
3.292
GLY108
3.937
THR109
4.024
PHE138
3.381
THR184
3.577
VAL186
3.586
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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