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 T75498 Target Info
Target Name Quinone reductase 2 (NQO2)
Synonyms Quinone oxidoreductase 2; Qui reductase 2; QR2; NRH:quinone oxidoreductase 2; NRH:qui oxidoreductase 2; NQO2; NAD(P)H qui oxidoreductase 2
Target Type Successful Target
Gene Name NQO2
Biochemical Class Diphenol donor oxidoreductase
UniProt ID
NQO2_HUMAN
Ligand General Information  Top
Ligand Name CB1954 Ligand Info
Canonical SMILES C1CN1C2=C(C=C(C(=C2)C(=O)N)[N+](=O)[O-])[N+](=O)[O-]
InChI 1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)
InChIKey WOCXQMCIOTUMJV-UHFFFAOYSA-N
PubChem Compound ID 89105
Drug Binding Sites of Target  Top
PDB ID: 1ZX1      Human quinone oxidoreductase 2 (NQO2) in complex with the cytostatic prodrug CB1954
Method X-ray diffraction Resolution 2.16 Å Mutation No [1]
PDB Sequence
AGKKVLIVYA
10
HQEPKSFNGS
20
LKNVAVDELS
30
RQGCTVTVSD
40
LYAMNFEPRA
50

TDKDITGTLS
60
NPEVFNYGVE
70
THEAYKQRSL
80
ASDITDEQKK
90
VREADLVIFQ
100

FPLYWFSVPA
110
ILKGWMDRVL
120
CQGFAFDIPF
131
YDSGLLQGKL
141
ALLSVTTGGT
151

AEMYTKTGVN
161
GDSRYFLWPL
171
QHGTLHFCGF
181
KVLAPQISFA
191
PEIASEEERK
201

GMVAAWSQRL
211
QTIWKEEPIP
221
CTAHWHF
Residue
Distance (Å)
TRP105
3.123
PHE106
3.791
GLY149
3.471
GLY150
3.263
Residue
Distance (Å)
THR151
4.990
MET154
3.571
TYR155
3.992
ASN161
2.896
PDB ID: 1XI2      Quinone Reductase 2 in Complex with Cancer Prodrug CB1954
Method X-ray diffraction Resolution 1.50 Å Mutation No [2]
PDB Sequence
AGKKVLIVYA
10
HQEPKSFNGS
20
LKNVAVDELS
30
RQGCTVTVSD
40
LYAMNFEPRA
50

TDKDITGTLS
60
NPEVFNYGVE
70
THEAYKQRSL
80
ASDITDEQKK
90
VREADLVIFQ
100

FPLYWFSVPA
110
ILKGWMDRVL
120
CQGFAFDIPG
130
FYDSGLLQGK
140
LALLSVTTGG
150

TAEMYTKTGV
160
NGDSRYFLWP
170
LQHGTLHFCG
180
FKVLAPQISF
190
APEIASEEER
200

KGMVAAWSQR
210
LQTIWKEEPI
220
PCTAHWHFGQ
230
Residue
Distance (Å)
TRP105
3.551
PHE106
4.153
GLY149
3.232
GLY150
3.290
Residue
Distance (Å)
THR151
4.936
MET154
4.184
TYR155
4.066
ASN161
3.001
PDB ID: 2BZS      Binding of anti-cancer prodrug CB1954 to the activating enzyme NQO2 revealed by the crystal structure of their complex.
Method X-ray diffraction Resolution 2.00 Å Mutation No [3]
PDB Sequence
AGKKVLIVYA
10
HQEPKSFNGS
20
LKNVAVDELS
30
RQGCTVTVSD
40
LYAMNFEPRA
50

TDKDITGTLS
60
NPEVFNYGVE
70
THEAYKQRSL
80
ASDITDEQKK
90
VREADLVIFQ
100

FPLYWFSVPA
110
ILKGWMDRVL
120
CQGFAFDIPG
130
FYDSGLLQGK
140
LALLSVTTGG
150

TAEMYTKTGV
160
NGDSRYFLWP
170
LQHGTLHFCG
180
FKVLAPQISF
190
APEIASEEER
200

KGMVAAWSQR
210
LQTIWKEEPI
220
PCTAHWHFGQ
230
Residue
Distance (Å)
GLN122
4.215
PHE126
3.260
ILE128
4.341
Residue
Distance (Å)
TYR132
4.650
PHE178
3.245
References  Top
REF 1 Human quinone oxidoreductase 2 (NQO2) in complex with the cytostatic prodrug CB1954
REF 2 Crystal structure of quinone reductase 2 in complex with cancer prodrug CB1954. Biochem Biophys Res Commun. 2005 Oct 14;336(1):332-8.
REF 3 Binding of the anticancer prodrug CB1954 to the activating enzyme NQO2 revealed by the crystal structure of their complex. J Med Chem. 2005 Dec 1;48(24):7714-9.

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