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 3-{[(3S)-3-({6-amino-8-[(6-iodo-2H-1,3-benzodioxol-5-yl)sulfanyl]-9H-purin-9-yl}methyl)piperidin-1-yl]methyl}benzene-1-sulfonyl fluoride Ligand Info
Canonical SMILES C1CC(CN(C1)CC2=CC(=CC=C2)S(=O)(=O)F)CN3C4=NC=NC(=C4N=C3SC5=C(C=C6C(=C5)OCO6)I)N
InChI 1S/C25H24FIN6O4S2/c26-39(34,35)17-5-1-3-15(7-17)10-32-6-2-4-16(11-32)12-33-24-22(23(28)29-13-30-24)31-25(33)38-21-9-20-19(8-18(21)27)36-14-37-20/h1,3,5,7-9,13,16H,2,4,6,10-12,14H2,(H2,28,29,30)/t16-/m0/s1
InChIKey GWFJRSCGJINASO-INIZCTEOSA-N
PubChem Compound ID 145925617
Drug Binding Sites of Target  Top
PDB ID: 6U9A      Hsp90a NTD K58R bound reversibly to sulfonyl fluoride 5
Method X-ray diffraction Resolution 1.65 Å Mutation Yes [1]
PDB Sequence
EVETFAFQAE
25
IAQLMSLIIN
35
TFYSNKEIFL
45
RELISNSSDA
55
LDRIRYESLT
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
4.710
ASN51
2.738
SER52
3.000
ASP54
4.816
ALA55
2.684
ASP93
2.027
GLY95
4.992
ILE96
2.769
GLY97
2.772
MET98
2.897
ASP102
2.556
LEU103
2.744
Residue
Distance (Å)
ASN106
2.329
LEU107
2.175
ILE110
2.232
ALA111
3.811
GLY135
3.691
VAL136
3.643
PHE138
2.815
TYR139
2.713
VAL150
2.779
TRP162
2.705
THR184
2.564
VAL186
4.060
PDB ID: 6U9B      Hsp90a NTD covalently bound to sulfonyl fluoride 5 at K58
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
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
4.558
ASN51
2.703
SER52
2.859
ASP54
4.196
ALA55
2.627
LYS58
1.480
GLU62
4.300
ASP93
2.046
GLY95
4.843
ILE96
2.578
GLY97
2.790
MET98
2.816
ASP102
4.534
Residue
Distance (Å)
LEU103
2.511
LEU107
2.261
ILE110
4.737
ALA111
3.919
GLY135
3.818
VAL136
3.736
PHE138
2.878
TYR139
2.638
VAL150
2.818
TRP162
2.931
THR184
2.570
VAL186
4.053
References  Top
REF 1 Ligand Conformational Bias Drives Enantioselective Modification of a Surface-Exposed Lysine on Hsp90. J Am Chem Soc. 2020 Feb 19;142(7):3392-3400.

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