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 1-[2,4-bis(oxidanyl)-5-propan-2-yl-phenyl]-5-[4-[(cyclohexylmethylamino)methyl]phenyl]-~{N}-ethyl-1,2,3-triazole-4-carboxamide Ligand Info
Canonical SMILES CCNC(=O)C1=C(N(N=N1)C2=C(C=C(C(=C2)C(C)C)O)O)C3=CC=C(C=C3)CNCC4CCCCC4
InChI 1S/C28H37N5O3/c1-4-30-28(36)26-27(33(32-31-26)23-14-22(18(2)3)24(34)15-25(23)35)21-12-10-20(11-13-21)17-29-16-19-8-6-5-7-9-19/h10-15,18-19,29,34-35H,4-9,16-17H2,1-3H3,(H,30,36)
InChIKey IFJMXDFIGLLVMW-UHFFFAOYSA-N
PubChem Compound ID 67985727
Drug Binding Sites of Target  Top
PDB ID: 8AGI      Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with JMC31
Method X-ray diffraction Resolution 2.10 Å Mutation No [1]
PDB Sequence
EEVETFAFQA
24
EIAQLMSLII
34
NTFYSNKEIF
44
LRELISNSSD
54
ALDKIRYESL
64

TDPSKLDSGK
74
ELHINLIPNK
84
QDRTLTIVDT
94
GIGMTKADLI
104
NNLGTIAKSG
114

TKAFMEALQA
124
GADISMIGQF
134
GVGFYSAYLV
144
AEKVTVITKH
154
NDDEQYAWES
164

SAGGSFTVRT
174
DTGEPMGRGT
184
KVILHLKEDQ
194
TEYLEERRIK
204
EIVKKHSQFI
214

GYPITLFVEK
224
E
Residue
Distance (Å)
LEU48
3.768
ASN51
3.438
SER52
3.833
ASP54
3.686
ALA55
3.189
LYS58
3.479
ASP93
2.630
ILE96
3.497
GLY97
2.930
MET98
3.555
ASP102
3.488
ASN106
3.218
Residue
Distance (Å)
LEU107
3.914
GLY132
3.792
GLN133
3.551
PHE134
4.930
GLY135
3.960
PHE138
3.457
VAL150
4.012
THR152
4.887
HIS154
4.931
THR184
3.165
VAL186
3.589
PDB ID: 8AGL      Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with JMC31
Method X-ray diffraction Resolution 2.20 Å Mutation Yes [1]
PDB Sequence
EEVETFAFQA
24
EIAQLMSLII
34
NTFYSNKEIF
44
LRELISNSSD
54
ALDKIRYESL
64

TDPSKLDSGK
74
ELHINLIPNK
84
QDRTLTIVDT
94
GIGMTKADLI
104
NNLGTIARSG
114

TKAFMEALQA
124
GADISMIGQF
134
GVGFYSAYLV
144
AEKVTVITKH
154
NDDEQYAWES
164

SAGGSFTVRT
174
DTGEPMGRGT
184
KVILHLKEDQ
194
TEYLEERRIK
204
EIVKKHSQFI
214

GYPITLFVEK
224
E
Residue
Distance (Å)
LEU48
3.497
ASN51
3.464
SER52
3.764
ASP54
3.754
ALA55
3.160
LYS58
3.482
ASP93
2.701
ILE96
3.443
GLY97
2.826
MET98
3.372
ASP102
2.896
ASN106
3.199
Residue
Distance (Å)
LEU107
3.839
GLY132
3.735
GLN133
3.264
PHE134
4.496
GLY135
4.111
PHE138
3.501
VAL150
4.091
THR152
4.876
HIS154
4.832
THR184
3.259
VAL186
3.334
PDB ID: 8AGJ      Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex with JMC31
Method X-ray diffraction Resolution 2.32 Å Mutation Yes [1]
PDB Sequence
EEVETFAFQA
24
EIAQLMSLII
34
NTFYSNKEIF
44
LRELISNSSD
54
ALDKIRYESL
64

TDPSKLDSGK
74
ELHINLIPNK
84
QDRTLTIVDT
94
GIGMTKADLI
104
NNLGTIAASG
114

TKAFMEALQA
124
GADISMIGQF
134
GVGFYSAYLV
144
AEKVTVITKH
154
NDDEQYAWES
164

SAGGSFTVRT
174
DTGEPMGRGT
184
KVILHLKEDQ
194
TEYLEERRIK
204
EIVKKHSQFI
214

GYPITLFVEK
224
ER
Residue
Distance (Å)
LEU48
3.723
ASN51
3.359
SER52
3.721
ASP54
3.535
ALA55
3.181
LYS58
3.207
ASP93
2.793
ILE96
3.358
GLY97
2.822
MET98
3.554
ASP102
3.364
ASN106
3.205
Residue
Distance (Å)
LEU107
3.935
GLY132
3.929
GLN133
3.329
PHE134
4.725
GLY135
4.298
PHE138
3.552
VAL150
3.938
THR152
4.610
HIS154
4.899
THR184
3.087
VAL186
3.542
References  Top
REF 1 Structural Characterization of Human Heat Shock Protein 90 N-Terminal Domain and Its Variants K112R and K112A in Complex with a Potent 1,2,3-Triazole-Based Inhibitor. Int J Mol Sci. 2022 Aug 21;23(16):9458.

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