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-(2-amino-4-chloro-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-methylpent-4-yn-2-ol Ligand Info
Canonical SMILES CC1=CN=C(C(=C1OC)C)CN2C=C(C3=C2N=C(N=C3Cl)N)C#CCC(C)(C)O
InChI 1S/C21H24ClN5O2/c1-12-9-24-15(13(2)17(12)29-5)11-27-10-14(7-6-8-21(3,4)28)16-18(22)25-20(23)26-19(16)27/h9-10,28H,8,11H2,1-5H3,(H2,23,25,26)
InChIKey VOASEWXFCTZRDF-UHFFFAOYSA-N
PubChem Compound ID 11517212
Drug Binding Sites of Target  Top
PDB ID: 7S9H      Cryogenic Human Hsp90a-NTD bound to EC144
Method X-ray diffraction Resolution 1.45 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)
PHE22
3.957
LEU48
4.487
ASN51
2.703
SER52
2.619
ALA55
2.780
LYS58
2.398
ASP93
1.994
ILE96
2.804
GLY97
3.105
MET98
2.298
THR99
4.606
Residue
Distance (Å)
ASP102
2.804
LEU103
2.601
LEU107
2.481
PHE138
2.691
TYR139
2.884
VAL150
2.441
THR152
4.982
HIS154
4.337
TRP162
2.946
THR184
2.848
VAL186
3.513
PDB ID: 7S9I      Room-temperature Human Hsp90a-NTD bound to EC144
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

YPITLFVEKE
225
Residue
Distance (Å)
PHE22
4.095
LEU48
4.700
ASN51
2.586
SER52
2.675
ALA55
2.838
LYS58
2.278
ASP93
2.129
ILE96
2.723
GLY97
3.198
MET98
1.788
THR99
4.724
Residue
Distance (Å)
ASP102
2.989
LEU103
2.582
LEU107
2.516
PHE138
2.607
TYR139
2.889
VAL150
2.651
HIS154
4.632
TRP162
2.968
THR184
3.029
VAL186
3.350
References  Top
REF 1 Water Networks Repopulate Protein-Ligand Interfaces with Temperature. Angew Chem Int Ed Engl. 2022 Aug 1;61(31):e202112919.

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