Target Binding Site Detail

Content Navigation (  All   None )                                      
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 BIIB-021 Ligand Info
Canonical SMILES CC1=CN=C(C(=C1OC)C)CN2C=NC3=C2N=C(N=C3Cl)N
InChI 1S/C14H15ClN6O/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
InChIKey QULDDKSCVCJTPV-UHFFFAOYSA-N
PubChem Compound ID 16736529
Drug Binding Sites of Target  Top
PDB ID: 3QDD      HSP90A N-terminal domain in complex with BIIB021
Method X-ray diffraction Resolution 1.79 Å Mutation No [1]
PDB Sequence
VETFAFQAEI
26
AQLMSLIINT
36
FYSNKEIFLR
46
ELISNSSDAL
56
DKIRYESLTD
66

PSKLDSGKEL
76
HINLIPNKQD
86
RTLTIVDTGI
96
GMTKADLINN
106
LGTIAKSGTK
116

AFMEALQAGA
126
DISMIGQFGV
136
GFYSAYLVAE
146
KVTVITKHND
156
DEQYAWESSA
166

GGSFTVRTDT
176
GEPMGRGTKV
186
ILHLKEDQTE
196
YLEERRIKEI
206
VKKHSQFIGY
216

PITLFVEKE
Residue
Distance (Å)
ASN51
3.607
SER52
3.756
ALA55
3.385
ASP93
2.909
ILE96
3.480
GLY97
3.036
MET98
3.488
LEU103
3.425
Residue
Distance (Å)
LEU107
3.659
PHE138
3.313
TYR139
3.730
VAL150
3.747
TRP162
3.621
THR184
3.694
VAL186
4.551
PDB ID: 7S9G      Room-temperature Human Hsp90a-NTD bound to BIIB021
Method X-ray diffraction Resolution 1.79 Å Mutation No [2]
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

YPITLFVEKE
225
Residue
Distance (Å)
PHE22
4.154
LEU48
4.636
ASN51
2.674
SER52
2.632
ALA55
2.866
LYS58
4.593
ILE91
4.942
ASP93
2.123
ILE96
3.107
GLY97
3.193
Residue
Distance (Å)
MET98
2.240
LEU103
2.582
LEU107
2.356
PHE138
2.789
TYR139
2.896
VAL150
2.673
TRP162
2.971
THR184
3.031
VAL186
3.572
PDB ID: 7S9F      Cryogenic Human Hsp90a-NTD bound to BIIB021
Method X-ray diffraction Resolution 2.30 Å Mutation No [2]
PDB Sequence
PMEEEEVETF
20
AFQAEIAQLM
30
SLIINTFYSN
40
KEIFLRELIS
50
NSSDALDKIR
60

YESLTDPSKL
70
DSGKELHINL
80
IPNKQDRTLT
90
IVDTGIGMTK
100
ADLINNLGTI
110

AKSGTKAFME
120
ALQAGADISM
130
IGQFGVGFYS
140
AYLVAEKVTV
150
ITKHNDDEQY
160

AWESSAGGSF
170
TVRTDTGEPM
180
GRGTKVILHL
190
KEDQTEYLEE
200
RRIKEIVKKH
210

SQFIGYPITL
220
FVEK
Residue
Distance (Å)
PHE22
3.956
LEU48
4.245
ASN51
2.492
SER52
2.303
ALA55
2.771
ASP93
2.020
ILE96
2.949
GLY97
3.098
MET98
2.346
Residue
Distance (Å)
LEU103
2.724
LEU107
2.476
PHE138
2.412
TYR139
3.091
VAL150
2.400
TRP162
3.023
THR184
2.382
VAL186
3.624
References  Top
REF 1 EC144 is a potent inhibitor of the heat shock protein 90. J Med Chem. 2012 Sep 13;55(17):7786-95.
REF 2 Water Networks Repopulate Protein-Ligand Interfaces with Temperature. Angew Chem Int Ed Engl. 2022 Aug 1;61(31):e202112919.

If You Find Any Error in Data or Bug in Web Service, Please Kindly Report It to Dr. Zhou and Dr. Zhang.