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 alphabeta-methyleneADP Ligand Info
Canonical SMILES C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(CP(=O)(O)O)O)O)O)N
InChI 1S/C11H17N5O9P2/c12-9-6-10(14-2-13-9)16(3-15-6)11-8(18)7(17)5(25-11)1-24-27(22,23)4-26(19,20)21/h2-3,5,7-8,11,17-18H,1,4H2,(H,22,23)(H2,12,13,14)(H2,19,20,21)/t5-,7-,8-,11-/m1/s1
InChIKey OLCWZBFDIYXLAA-IOSLPCCCSA-N
PubChem Compound ID 92199
Drug Binding Sites of Target  Top
PDB ID: 6GQS      Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112R in complex with AMPCP
Method X-ray diffraction Resolution 1.43 Å Mutation Yes [1]
PDB Sequence
VPRGSHMPEE
4
TQTQDQPMEE
14
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
ERD
Residue
Distance (Å)
GLU47
4.762
ASN51
2.917
SER52
3.844
ASP54
4.191
ALA55
3.462
LYS58
4.943
ASP93
2.924
ILE96
4.899
GLY97
4.208
MET98
3.573
Residue
Distance (Å)
ASN106
3.162
LEU107
3.492
ARG112
3.138
GLY132
4.960
GLY135
3.487
VAL136
3.677
GLY137
3.429
PHE138
2.921
TYR139
4.747
THR184
3.480
PDB ID: 6GPH      Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) variant K112A in complex with AMPCP
Method X-ray diffraction Resolution 1.56 Å Mutation Yes [1]
PDB Sequence
LVPRGSHMPE
3
ETQTQDQPME
13
EEEVETFAFQ
23
AEIAQLMSLI
33
INTFYSNKEI
43

FLRELISNSS
53
DALDKIRYES
63
LTDPSKLDSG
73
KELHINLIPN
83
KQDRTLTIVD
93

TGIGMTKADL
103
INNLGTIAAS
113
GTKAFMEALQ
123
AGADISMIGQ
133
FGVGFYSAYL
143

VAEKVTVITK
153
HNDDEQYAWE
163
SSAGGSFTVR
173
TDTGEPMGRG
183
TKVILHLKED
193

QTEYLEERRI
203
KEIVKKHSQF
213
IGYPITLFVE
223
KER
Residue
Distance (Å)
GLU47
4.768
ASN51
2.872
SER52
3.899
ASP54
4.141
ALA55
3.466
LYS58
4.950
ASP93
2.973
ILE96
4.873
GLY97
4.234
MET98
3.611
Residue
Distance (Å)
ASN106
3.139
LEU107
3.555
GLY132
4.970
GLY135
3.465
VAL136
3.572
GLY137
3.339
PHE138
2.934
TYR139
4.739
THR184
3.551
PDB ID: 6GPT      Structure of human Heat shock protein 90-alpha N-terminal domain (Hsp90-NTD) in complex with AMPCP
Method X-ray diffraction Resolution 2.00 Å Mutation No [1]
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
FVEKE
Residue
Distance (Å)
GLU47
4.759
ASN51
2.978
SER52
4.045
ASP54
4.126
ALA55
3.376
LYS58
4.548
ASP93
3.015
ILE96
4.467
GLY97
4.046
MET98
3.458
Residue
Distance (Å)
ASN106
3.222
LEU107
3.639
LYS112
4.301
GLY135
3.314
VAL136
3.447
GLY137
3.373
PHE138
2.859
TYR139
4.758
THR184
3.461
VAL186
4.963
References  Top
REF 1 Probing the role of Arg97 in Heat shock protein 90 N-terminal domain from the parasite Leishmania braziliensis through site-directed mutagenesis on the human counterpart. Biochim Biophys Acta Proteins Proteom. 2018 Nov;1866(11):1190-1198.

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