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 | Melatonin | Ligand Info | |||
| Canonical SMILES | CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC | ||||
| InChI | 1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) | ||||
| InChIKey | DRLFMBDRBRZALE-UHFFFAOYSA-N | ||||
| PubChem Compound ID | 896 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 4QOG Crystal structure of fad quinone reductase 2 in complex with melatonin at 1.4A | ||||||
| Method | X-ray diffraction | Resolution | 1.40 Å | Mutation | Yes | [1] |
| PDB Sequence |
GKKVLIVYAH
11 QEPKSFNGSL21 KNVAVDELSR31 QGCTVTVSDL41 YAMNFEPRAT51 DKDITGTLSN 61 PEVFNYGVET71 HEAYKQRSLA81 SDITDEQKKV91 READLVIFQF101 PLYWFSVPAI 111 LKGWMDRVLC121 QGFAFDIPGF131 YDSGLLQGKL141 ALLSVTTGGT151 AEMYTKTGVN 161 GDSRYFLWPL171 QHGTLHFCGF181 KVLAPQISFA191 PEIASEEERK201 GMVAAWSQRL 211 QTIWKEEPIP221 CTAHWHFG
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| PDB ID: 2QWX Crystal Structure of Quinone Reductase II | ||||||
| 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
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| PDB ID: 4QOI Crystal structure of FMN quinone reductase 2 in complex with melatonin at 1.55A | ||||||
| Method | X-ray diffraction | Resolution | 1.55 Å | Mutation | Yes | [3] |
| PDB Sequence |
GKKVLIVYAH
11 QEPKSFNGSL21 KNVAVDELSR31 QGCTVTVSDL41 YAMNFEPRAT51 DKDITGTLSN 61 PEVFNYGVET71 HEAYKQRSLA81 SDITDEQKKV91 READLVIFQF101 PLYWFSVPAI 111 LKGWMDRVLC121 QGFAFDIPGF131 YDSGLLQGKL141 ALLSVTTGGT151 AEMYTKTGVN 161 GDSRYFLWPL171 QHGTLHFCGF181 KVLAPQISFA191 PEIASEEERK201 GMVAAWSQRL 211 QTIWKEEPIP221 CTAHWHFGQ
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| PDB ID: 2QX4 Crystal Structure of Quinone Reductase II | ||||||
| Method | X-ray diffraction | Resolution | 1.65 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
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ML1 or .ML12 or .ML13 or :3ML1;style chemicals stick;color identity;select .A:122 or .A:126 or .A:128 or .A:174 or .A:178; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 2QX6 Crystal Structure of Quinone Reductase II | ||||||
| Method | X-ray diffraction | Resolution | 1.75 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
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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .ML1 or .ML12 or .ML13 or :3ML1;style chemicals stick;color identity;select .A:122 or .A:126 or .A:128 or .A:131 or .A:132 or .A:174 or .A:178; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Crystal structure of fad quinone reductase 2 in complex with melatonin at 1.4A | ||||
| REF 2 | Kinetic, thermodynamic and X-ray structural insights into the interaction of melatonin and analogues with quinone reductase 2. Biochem J. 2008 Jul 1;413(1):81-91. | ||||
| REF 3 | Crystal structure of FMN quinone reductase 2 in complex with melatonin at 1.55A | ||||
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