Target Binding Site Detail
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 |
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 HQEPKSFNGS20 LKNVAVDELS30 RQGCTVTVSD40 LYAMNFEPRA50 TDKDITGTLS 60 NPEVFNYGVE70 THEAYKQRSL80 ASDITDEQKK90 VREADLVIFQ100 FPLYWFSVPA 110 ILKGWMDRVL120 CQGFAFDIPF131 YDSGLLQGKL141 ALLSVTTGGT151 AEMYTKTGVN 161 GDSRYFLWPL171 QHGTLHFCGF181 KVLAPQISFA191 PEIASEEERK201 GMVAAWSQRL 211 QTIWKEEPIP221 CTAHWHF
|
|||||
|
||||||
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 HQEPKSFNGS20 LKNVAVDELS30 RQGCTVTVSD40 LYAMNFEPRA50 TDKDITGTLS 60 NPEVFNYGVE70 THEAYKQRSL80 ASDITDEQKK90 VREADLVIFQ100 FPLYWFSVPA 110 ILKGWMDRVL120 CQGFAFDIPG130 FYDSGLLQGK140 LALLSVTTGG150 TAEMYTKTGV 160 NGDSRYFLWP170 LQHGTLHFCG180 FKVLAPQISF190 APEIASEEER200 KGMVAAWSQR 210 LQTIWKEEPI220 PCTAHWHFGQ230
|
|||||
|
||||||
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 HQEPKSFNGS20 LKNVAVDELS30 RQGCTVTVSD40 LYAMNFEPRA50 TDKDITGTLS 60 NPEVFNYGVE70 THEAYKQRSL80 ASDITDEQKK90 VREADLVIFQ100 FPLYWFSVPA 110 ILKGWMDRVL120 CQGFAFDIPG130 FYDSGLLQGK140 LALLSVTTGG150 TAEMYTKTGV 160 NGDSRYFLWP170 LQHGTLHFCG180 FKVLAPQISF190 APEIASEEER200 KGMVAAWSQR 210 LQTIWKEEPI220 PCTAHWHFGQ230
|
|||||
|
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.