Target Binding Site Detail
| Target General Information | Top | ||||
|---|---|---|---|---|---|
| Target ID | T52389 | Target Info | |||
| Target Name | Quinone reductase 1 (NQO1) | ||||
| Synonyms | Qui reductase 1; QR1; Phylloquinone reductase; Phylloqui reductase; NMOR1; NAD(P)H:quinone oxidoreductase 1; NAD(P)H dehydrogenase [quinone] 1; Menadione reductase; DTD; DT-diaphorase 1; DT-diaphorase; DIA4; Azoreductase | ||||
| Target Type | Clinical trial Target | ||||
| Gene Name | NQO1 | ||||
| Biochemical Class | NADH/NADPH oxidoreductase | ||||
| UniProt ID | |||||
| Ligand General Information | Top | ||||
|---|---|---|---|---|---|
| Ligand Name | Flavin-Adenine Dinucleotide | Ligand Info | |||
| Canonical SMILES | CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(COP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O | ||||
| InChI | 1S/C27H33N9O15P2/c1-10-3-12-13(4-11(10)2)35(24-18(32-12)25(42)34-27(43)33-24)5-14(37)19(39)15(38)6-48-52(44,45)51-53(46,47)49-7-16-20(40)21(41)26(50-16)36-9-31-17-22(28)29-8-30-23(17)36/h3-4,8-9,14-16,19-21,26,37-41H,5-7H2,1-2H3,(H,44,45)(H,46,47)(H2,28,29,30)(H,34,42,43)/t14-,15+,16+,19-,20+,21+,26+/m0/s1 | ||||
| InChIKey | VWWQXMAJTJZDQX-UYBVJOGSSA-N | ||||
| PubChem Compound ID | 643975 | ||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| PDB ID: 5FUQ CRYSTAL STRUCTURE OF THE H80R VARIANT OF NQO1 BOUND TO DICOUMAROL | ||||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | Yes | [1] |
| PDB Sequence |
MVGRRALIVL
10 AHSERTSFNY20 AMKEAAAAAL30 KKKGWEVVES40 DLYAMNFNPI50 ISRKDITGKL 60 KDPANFQYPA70 ESVLAYKEGR80 LSPDIVAEQK90 KLEAADLVIF100 QFPLQWFGVP 110 AILKGWFERV120 FIGEFAYTYA130 AMYDKGPFRS140 KKAVLSITTG150 GSGSMYSLQG 160 IHGDMNVILW170 PIQSGILHFC180 GFQVLEPQLT190 YSIGHTPADA200 RIQILEGWKK 210 RLENIWDETP220 LYFAPSSLFD230 LNFQAGFLMK240 KEVQDEEKNK250 KFGLSVGHHL 260 GKSIPTDNQI270 KAR
|
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HIS12
2.760
THR16
3.275
SER17
3.262
PHE18
3.199
ASN19
2.944
ALA21
3.474
PRO103
3.370
LEU104
2.784
GLN105
3.289
TRP106
2.768
PHE107
2.949
|
|||||
| PDB ID: 6FY4 Structure of human NAD(P) H:quinone oxidoreductase in complex with N-(2-bromophenyl)pyrrolidine-1-sulfonamide | ||||||
| Method | X-ray diffraction | Resolution | 2.76 Å | Mutation | No | [2] |
| PDB Sequence |
RRALIVLAHS
13 ERTSFNYAMK23 EAAAAALKKK33 GWEVVESDLY43 AMNFNPIISR53 KDITGKLKDP 63 ANFQYPAESV73 LAYKEGHLSP83 DIVAEQKKLE93 AADLVIFQFP103 LQWFGVPAIL 113 KGWFERVFIG123 EFAYTYAAMY133 DKGPFRSKKA143 VLSITTGGSG153 SMYSLQGIHG 163 DMNVILWPIQ173 SGILHFCGFQ183 VLEPQLTYSI193 GHTPADARIQ203 ILEGWKKRLE 213 NIWDETPLYF223 APSSLFDLNF233 QAGFLMKKEV243 QDEEKNKKFG253 LSVGHHLGKS 263 IPTDNQIKAR273
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| PDB ID: 1D4A CRYSTAL STRUCTURE OF HUMAN NAD[P]H-QUINONE OXIDOREDUCTASE AT 1.7 A RESOLUTION | ||||||
| Method | X-ray diffraction | Resolution | 1.70 Å | Mutation | No | [3] |
| PDB Sequence |
VGRRALIVLA
10 HSERTSFNYA20 MKEAAAAALK30 KKGWEVVESD40 LYAMNFNPII50 SRKDITGKLK 60 DPANFQYPAE70 SVLAYKEGHL80 SPDIVAEQKK90 LEAADLVIFQ100 FPLQWFGVPA 110 ILKGWFERVF120 IGEFAYTYAA130 MYDKGPFRSK140 KAVLSITTGG150 SGSMYSLQGI 160 HGDMNVILWP170 IQSGILHFCG180 FQVLEPQLTY190 SIGHTPADAR200 IQILEGWKKR 210 LENIWDETPL220 YFAPSSLFDL230 NFQAGFLMKK240 EVQDEEKNKK250 FGLSVGHHLG 260 KSIPTDNQIK270 ARK
|
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|
|
HIS11
2.782
THR15
3.436
SER16
3.452
PHE17
3.181
ASN18
2.766
ALA20
3.248
PRO102
3.281
LEU103
2.816
GLN104
3.416
TRP105
2.788
PHE106
2.876
|
|||||
| PDB ID: 1KBQ Complex of Human NAD(P)H quinone Oxidoreductase with 5-methoxy-1,2-dimethyl-3-(4-nitrophenoxymethyl)indole-4,7-dione (ES936) | ||||||
| Method | X-ray diffraction | Resolution | 1.80 Å | Mutation | No | [4] |
| PDB Sequence |
GRRALIVLAH
11 SERTSFNYAM21 KEAAAAALKK31 KGWEVVESDL41 YAMNFNPIIS51 RKDITGKLKD 61 PANFQYPAES71 VLAYKEGHLS81 PDIVAEQKKL91 EAADLVIFQF101 PLQWFGVPAI 111 LKGWFERVFI121 GEFAYTYAAM131 YDKGPFRSKK141 AVLSITTGGS151 GSMYSLQGIH 161 GDMNVILWPI171 QSGILHFCGF181 QVLEPQLTYS191 IGHTPADARI201 QILEGWKKRL 211 ENIWDETPLY221 FAPSSLFDLN231 FQAGFLMKKE241 VQDEEKNKKF251 GLSVGHHLGK 261 SIPTDNQIKA271 RK
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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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:11 or .A:15 or .A:16 or .A:17 or .A:18 or .A:20 or .A:102 or .A:103 or .A:104 or .A:105 or .A:106 or .A:147 or .A:148 or .A:149 or .A:150 or .A:155 or .A:192 or .A:200 or .A:201 or .A:204; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1H69 CRYSTAL STRUCTURE OF HUMAN NAD[P]H-QUINONE OXIDOREDUCTASE CO WITH 2,3,5,6,TETRAMETHYL-P-BENZOQUINONE (DUROQUINONE) AT 2.5 ANGSTROM RESOLUTION | ||||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [5] |
| PDB Sequence |
AGRRALIVLA
10 HSERTSFNYA20 MKEAAAAALK30 KKGWEVVESD40 LYAMNFNPII50 SRKDITGKLK 60 DPANFQYPAE70 SVLAYKEGHL80 SPDIVAEQKK90 LEAADLVIFQ100 FPLQWFGVPA 110 ILKGWFERVF120 IGEFAYTYAA130 MYDKGPFRSK140 KAVLSITTGG150 SGSMYSLQGI 160 HGDMNVILWP170 IQSGILHFCG180 FQVLEPQLTY190 SIGHTPADAR200 IQILEGWKKR 210 LENIWDETPL220 YFAPSSLFDL230 NFQAGFLMKK240 EVQDEEKNKK250 FGLSVGHHLG 260 KSIPTDNQIK270 ARK
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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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:11 or .A:15 or .A:16 or .A:17 or .A:18 or .A:20 or .A:102 or .A:103 or .A:104 or .A:105 or .A:106 or .A:147 or .A:148 or .A:149 or .A:150 or .A:155 or .A:192 or .A:200 or .A:201 or .A:204; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1H66 CRYSTAL STRUCTURE OF HUMAN NAD[P]H-QUINONE OXIDOREDUCTASE CO WITH 2,5-diaziridinyl-3-hydroxyl-6-methyl-1,4-benzoquinone | ||||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [5] |
| PDB Sequence |
AGRRALIVLA
10 HSERTSFNYA20 MKEAAAAALK30 KKGWEVVESD40 LYAMNFNPII50 SRKDITGKLK 60 DPANFQYPAE70 SVLAYKEGHL80 SPDIVAEQKK90 LEAADLVIFQ100 FPLQWFGVPA 110 ILKGWFERVF120 IGEFAYTYAA130 MYDKGPFRSK140 KAVLSITTGG150 SGSMYSLQGI 160 HGDMNVILWP170 IQSGILHFCG180 FQVLEPQLTY190 SIGHTPADAR200 IQILEGWKKR 210 LENIWDETPL220 YFAPSSLFDL230 NFQAGFLMKK240 EVQDEEKNKK250 FGLSVGHHLG 260 KSIPTDNQIK270 ARK
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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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:11 or .A:15 or .A:16 or .A:17 or .A:18 or .A:20 or .A:102 or .A:103 or .A:104 or .A:105 or .A:106 or .A:147 or .A:148 or .A:149 or .A:150 or .A:155 or .A:192 or .A:200 or .A:201 or .A:204; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
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| PDB ID: 1KBO Complex of Human recombinant NAD(P)H:Quinone Oxide reductase type 1 with 5-methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione (ES1340) | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [4] |
| PDB Sequence |
VGRRALIVLA
10 HSERTSFNYA20 MKEAAAAALK30 KKGWEVVESD40 LYAMNFNPII50 SRKDITGKLK 60 DPANFQYPAE70 SVLAYKEGHL80 SPDIVAEQKK90 LEAADLVIFQ100 FPLQWFGVPA 110 ILKGWFERVF120 IGEFAYTYAA130 MYDKGPFRSK140 KAVLSITTGG150 SGSMYSLQGI 160 HGDMNVILWP170 IQSGILHFCG180 FQVLEPQLTY190 SIGHTPADAR200 IQILEGWKKR 210 LENIWDETPL220 YFAPSSLFDL230 NFQAGFLMKK240 EVQDEEKNKK250 FGLSVGHHLG 260 KSIPTDNQIK270 ARK
|
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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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:11 or .A:15 or .A:16 or .A:17 or .A:18 or .A:20 or .A:102 or .A:103 or .A:104 or .A:105 or .A:106 or .A:147 or .A:148 or .A:149 or .A:150 or .A:155 or .A:192 or .A:193 or .A:200 or .A:201 or .A:204; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS11
2.476
THR15
3.583
SER16
3.572
PHE17
2.810
ASN18
2.917
ALA20
3.248
PRO102
3.301
LEU103
2.976
GLN104
3.347
TRP105
2.793
PHE106
2.874
|
|||||
| PDB ID: 3JSX X-ray Crystal structure of NAD(P)H: Quinone Oxidoreductase-1 (NQO1) bound to the coumarin-based inhibitor AS1 | ||||||
| Method | X-ray diffraction | Resolution | 2.45 Å | Mutation | No | [6] |
| PDB Sequence |
GRRALIVLAH
11 SERTSFNYAM21 KEAAAAALKK31 KGWEVVESDL41 YAMNFNPIIS51 RKDITGKLKD 61 PANFQYPAES71 VLAYKEGHLS81 PDIVAEQKKL91 EAADLVIFQF101 PLQWFGVPAI 111 LKGWFERVFI121 GEFAYTYAAM131 YDKGPFRSKK141 AVLSITTGGS151 GSMYSLQGIH 161 GDMNVILWPI171 QSGILHFCGF181 QVLEPQLTYS191 IGHTPADARI201 QILEGWKKRL 211 ENIWDETPLY221 FAPSSLFDLN231 FQAGFLMKKE241 VQDEEKNKKF251 GLSVGHHLGK 261 SIPTDNQIKA271
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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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:11 or .A:15 or .A:16 or .A:17 or .A:18 or .A:20 or .A:102 or .A:103 or .A:104 or .A:105 or .A:106 or .A:147 or .A:148 or .A:149 or .A:150 or .A:155 or .A:161 or .A:192 or .A:200 or .A:201 or .A:204; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS11
2.569
THR15
3.207
SER16
2.905
PHE17
2.899
ASN18
2.888
ALA20
3.306
PRO102
3.535
LEU103
3.042
GLN104
3.493
TRP105
3.131
PHE106
3.031
|
|||||
| PDB ID: 1DXO Crystal structure of human NAD[P]H-QUINONE oxidoreductase CO with 2,3,5,6,tetramethyl-P-benzoquinone (duroquinone) at 2.5 Angstrom resolution | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [3] |
| PDB Sequence |
VGRRALIVLA
10 HSERTSFNYA20 MKEAAAAALK30 KKGWEVVESD40 LYAMNFNPII50 SRKDITGKLK 60 DPANFQYPAE70 SVLAYKEGHL80 SPDIVAEQKK90 LEAADLVIFQ100 FPLQWFGVPA 110 ILKGWFERVF120 IGEFAYTYAA130 MYDKGPFRSK140 KAVLSITTGG150 SGSMYSLQGI 160 HGDMNVILWP170 IQSGILHFCG180 FQVLEPQLTY190 SIGHTPADAR200 IQILEGWKKR 210 LENIWDETPL220 YFAPSSLFDL230 NFQAGFLMKK240 EVQDEEKNKK250 FGLSVGHHLG 260 KSIPTDNQIK270 ARK
|
|||||
|
Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:11 or .A:15 or .A:16 or .A:17 or .A:18 or .A:20 or .A:102 or .A:103 or .A:104 or .A:105 or .A:106 or .A:147 or .A:148 or .A:149 or .A:150 or .A:155 or .A:192 or .A:200 or .A:201 or .A:204; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| PDB ID: 1GG5 CRYSTAL STRUCTURE OF A COMPLEX OF HUMAN NAD[P]H-QUINONE OXIDOREDUCTASE AND A CHEMOTHERAPEUTIC DRUG (E09) AT 2.5 A RESOLUTION | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [5] |
| PDB Sequence |
VGRRALIVLA
10 HSERTSFNYA20 MKEAAAAALK30 KKGWEVVESD40 LYAMNFNPII50 SRKDITGKLK 60 DPANFQYPAE70 SVLAYKEGHL80 SPDIVAEQKK90 LEAADLVIFQ100 FPLQWFGVPA 110 ILKGWFERVF120 IGEFAYTYAA130 MYDKGPFRSK140 KAVLSITTGG150 SGSMYSLQGI 160 HGDMNVILWP170 IQSGILHFCG180 FQVLEPQLTY190 SIGHTPADAR200 IQILEGWKKR 210 LENIWDETPL220 YFAPSSLFDL230 NFQAGFLMKK240 EVQDEEKNKK250 FGLSVGHHLG 260 KSIPTDNQIK270 ARK
|
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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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:11 or .A:15 or .A:16 or .A:17 or .A:18 or .A:20 or .A:102 or .A:103 or .A:104 or .A:105 or .A:106 or .A:147 or .A:148 or .A:149 or .A:150 or .A:155 or .A:192 or .A:197 or .A:200 or .A:201 or .A:204; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS11
2.668
THR15
3.345
SER16
3.607
PHE17
2.773
ASN18
2.977
ALA20
3.175
PRO102
3.409
LEU103
2.931
GLN104
3.158
TRP105
2.822
PHE106
2.994
|
|||||
| PDB ID: 6LLC Discovery of A Dual Inhibitor of NQO1 and GSTP1 for Treating Malignant Glioblastoma | ||||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [7] |
| PDB Sequence |
GRRALIVLAH
11 SERTSFNYAM21 KEAAAAALKK31 KGWEVVESDL41 YAMNFNPIIS51 RKDITGKLKD 61 PANFQYPAES71 VLAYKEGHLS81 PDIVAEQKKL91 EAADLVIFQF101 PLQWFGVPAI 111 LKGWFERVFI121 GEFAYTYAAM131 YDKGPFRSKK141 AVLSITTGGS151 GSMYSLQGIH 161 GDMNVILWPI171 QSGILHFCGF181 QVLEPQLTYS191 IGHTPADARI201 QILEGWKKRL 211 ENIWDETPLY221 FAPSSLFDLN231 FQAGFLMKKE241 VQDEEKNKKF251 GLSVGHHLGK 261 SIPTDNQIKA271 RK
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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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:11 or .A:15 or .A:16 or .A:17 or .A:18 or .A:20 or .A:102 or .A:103 or .A:104 or .A:105 or .A:106 or .A:147 or .A:148 or .A:149 or .A:150 or .A:155 or .A:192 or .A:193 or .A:200 or .A:201 or .A:204; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS11
2.526
THR15
3.236
SER16
3.327
PHE17
2.933
ASN18
2.813
ALA20
3.062
PRO102
3.550
LEU103
2.946
GLN104
3.288
TRP105
2.861
PHE106
3.126
|
|||||
| PDB ID: 2F1O Crystal Structure of NQO1 with Dicoumarol | ||||||
| Method | X-ray diffraction | Resolution | 2.75 Å | Mutation | No | [8] |
| PDB Sequence |
VGRRALIVLA
10 HSERTSFNYA20 MKEAAAAALK30 KKGWEVVESD40 LYAMNFNPII50 SRKDITGKLK 60 DPANFQYPAE70 SVLAYKEGHL80 SPDIVAEQKK90 LEAADLVIFQ100 FPLQWFGVPA 110 ILKGWFERVF120 IGEFAYTYAA130 MYDKGPFRSK140 KAVLSITTGG150 SGSMYSLQGI 160 HGDMNVILWP170 IQSGILHFCG180 FQVLEPQLTY190 SIGHTPADAR200 IQILEGWKKR 210 LENIWDETPL220 YFAPSSLFDL230 NFQAGFLMKK240 EVQDEEKNKK250 FGLSVGHHLG 260 KSIPTDNQIK270 ARK
|
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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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:11 or .A:15 or .A:16 or .A:17 or .A:18 or .A:20 or .A:102 or .A:103 or .A:104 or .A:105 or .A:106 or .A:147 or .A:148 or .A:149 or .A:150 or .A:155 or .A:192 or .A:193 or .A:200 or .A:204; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
||||||
| PDB ID: 5EA2 Crystal Structure of Holo NAD(P)H dehydrogenase, quinone 1 | ||||||
| Method | X-ray diffraction | Resolution | 2.01 Å | Mutation | No | [9] |
| PDB Sequence |
MVGRRALIVL
9 AHSERTSFNY19 AMKEAAAAAL29 KKKGWEVVES39 DLYAMNFNPI49 ISRKDITGKL 59 KDPANFQYPA69 ESVLAYKEGH79 LSPDIVAEQK89 KLEAADLVIF99 QFPLQWFGVP 109 AILKGWFERV119 FIGEFAYTYA129 AMYDKGPFRS139 KKAVLSITTG149 GSGSMYSLQG 159 IHGDMNVILW169 PIQSGILHFC179 GFQVLEPQLT189 YSIGHTPADA199 RIQILEGWKK 209 RLENIWDETP219 LYFAPSSLFD229 LNFQAGFLMK239 KEVQDEEKNK249 KFGLSVGHHL 259 GKSIPTDNQI269 KAR
|
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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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:11 or .A:15 or .A:16 or .A:17 or .A:18 or .A:20 or .A:102 or .A:103 or .A:104 or .A:105 or .A:106 or .A:147 or .A:148 or .A:149 or .A:150 or .A:155 or .A:192 or .A:193 or .A:200 or .A:201 or .A:204; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS11
2.740
THR15
3.285
SER16
3.363
PHE17
3.337
ASN18
2.786
ALA20
3.404
PRO102
3.472
LEU103
2.681
GLN104
3.426
TRP105
2.863
PHE106
2.875
|
|||||
| PDB ID: 1QBG CRYSTAL STRUCTURE OF HUMAN DT-DIAPHORASE (NAD(P)H OXIDOREDUCTASE) | ||||||
| Method | X-ray diffraction | Resolution | 2.30 Å | Mutation | No | [10] |
| PDB Sequence |
VRRALIVLAH
11 SERTSFNYAM21 KEAAAAALKK31 KGWEVVESDL41 YAMNFNPIIS51 RKDITGKLKD 61 PANFQYPAES71 VLAYKEGHLS81 PDIVAEQKKL91 EAADLVIFQF101 PLQWFGVPAI 111 LKGWFERVFI121 GEFAYTYAAM131 YDKGPFRSKK141 AVLSITTGGS151 GSMYSLQGIH 161 GDMNVILWPI171 QSGILHFCGF181 QVLEPQLTYS191 IGHTPADARI201 QILEGWKKRL 211 ENIWDETPLY221 FAPSSLFDLN231 FQAGFLMKKE241 VQDEEKNKKF251 GLSVGHHLGK 261 SIPTDNQIKA271 RK
|
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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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:11 or .A:15 or .A:16 or .A:17 or .A:18 or .A:20 or .A:102 or .A:103 or .A:104 or .A:105 or .A:106 or .A:147 or .A:148 or .A:149 or .A:150 or .A:155 or .A:192 or .A:193 or .A:200 or .A:201 or .A:204; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS11
3.022
THR15
3.353
SER16
3.451
PHE17
3.343
ASN18
2.672
ALA20
3.196
PRO102
3.333
LEU103
2.967
GLN104
3.362
TRP105
2.733
PHE106
2.817
|
|||||
| PDB ID: 5EAI Crystal Structure of NAD(P)H dehydrogenase, quinone 1 complexed with a chemotherapeutic naphthoquinone E6a | ||||||
| Method | X-ray diffraction | Resolution | 2.90 Å | Mutation | No | [9] |
| PDB Sequence |
RRALIVLAHS
12 ERTSFNYAMK22 EAAAAALKKK32 GWEVVESDLY42 AMNFNPIISR52 KDITGKLKDP 62 ANFQYPAESV72 LAYKEGHLSP82 DIVAEQKKLE92 AADLVIFQFP102 LQWFGVPAIL 112 KGWFERVFIG122 EFAYTYAAMY132 DKGPFRSKKA142 VLSITTGGSG152 SMYSLQGIHG 162 DMNVILWPIQ172 SGILHFCGFQ182 VLEPQLTYSI192 GHTPADARIQ202 ILEGWKKRLE 212 NIWDETPLYF222 APSSLFDLNF232 QAGFLMKKEV242 QDEEKNKKFG252 LSVGHHLGKS 262 IPTDNQIKAR272
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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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:11 or .A:15 or .A:16 or .A:17 or .A:18 or .A:20 or .A:102 or .A:103 or .A:104 or .A:105 or .A:106 or .A:147 or .A:148 or .A:149 or .A:150 or .A:155 or .A:192 or .A:197 or .A:200 or .A:201 or .A:204; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS11
2.754
THR15
3.294
SER16
3.394
PHE17
3.263
ASN18
2.783
ALA20
3.370
PRO102
3.304
LEU103
2.738
GLN104
3.346
TRP105
2.878
PHE106
2.930
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| PDB ID: 5A4K Crystal structure of the R139W variant of human NAD(P)H:quinone oxidoreductase | ||||||
| Method | X-ray diffraction | Resolution | 2.09 Å | Mutation | Yes | [11] |
| PDB Sequence |
GRRALIVLAH
12 SERTSFNYAM22 KEAAAAALKK32 KGWEVVESDL42 YAMNFNPIIS52 RKDITGKLKD 62 PANFQYPAES72 VLAYKEGHLS82 PDIVAEQKKL92 EAADLVIFQF102 PLQWFGVPAI 112 LKGWFERVFI122 GEFAYTYAAM132 YDKGPFWSKK142 AVLSITTGGS152 GSMYSLQGIH 162 GDMNVILWPI172 QSGILHFCGF182 QVLEPQLTYS192 IGHTPADARI202 QILEGWKKRL 212 ENIWDETPLY222 FAPSSLFDLN232 FQAGFLMKKE242 VQDEEKNKKF252 GLSVGHHLGK 262 SIPTDNQIKA272 R
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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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:12 or .A:16 or .A:17 or .A:18 or .A:19 or .A:21 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:148 or .A:149 or .A:150 or .A:151 or .A:156 or .A:193 or .A:194 or .A:201 or .A:202 or .A:205; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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HIS12
2.636
THR16
3.235
SER17
3.245
PHE18
3.148
ASN19
2.798
ALA21
3.234
PRO103
3.513
LEU104
2.864
GLN105
3.265
TRP106
2.774
PHE107
2.999
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| PDB ID: 4CET Crystal structure of the complex of the P187S variant of human NAD(P) H:quinone oxidoreductase with dicoumarol at 2.2 A resolution | ||||||
| Method | X-ray diffraction | Resolution | 2.20 Å | Mutation | Yes | [12] |
| PDB Sequence |
GRRALIVLAH
12 SERTSFNYAM22 KEAAAAALKK32 KGWEVVESDL42 YAMNFNPIIS52 RKDITGKLKD 62 PANFQYPAES72 VLAYKEGHLS82 PDIVAEQKKL92 EAADLVIFQF102 PLQWFGVPAI 112 LKGWFERVFI122 GEFAYTYAAM132 YDKGPFRSKK142 AVLSITTGGS152 GSMYSLQGIH 162 GDMNVILWPI172 QSGILHFCGF182 QVLESQLTYS192 IGHTPADARI202 QILEGWKKRL 212 ENIWDETPLY222 FA
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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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:12 or .A:16 or .A:17 or .A:18 or .A:19 or .A:21 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:148 or .A:149 or .A:150 or .A:151 or .A:156 or .A:193 or .A:198 or .A:201 or .A:202 or .A:205; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS12
2.861
THR16
3.319
SER17
3.313
PHE18
3.187
ASN19
2.923
ALA21
3.362
PRO103
3.470
LEU104
2.895
GLN105
3.328
TRP106
2.840
PHE107
3.081
|
|||||
| PDB ID: 4CF6 Crystal structure of the complex of the P187S variant of human NAD(P) H:quinone oxidoreductase with Cibacron blue at 2.7 A resolution | ||||||
| Method | X-ray diffraction | Resolution | 2.69 Å | Mutation | Yes | [12] |
| PDB Sequence |
RRALIVLAHS
13 ERTSFNYAMK23 EAAAAALKKK33 GWEVVESDLY43 AMNFNPIISR53 KDITGKLKDP 63 ANFQYPAESV73 LAYKEGHLSP83 DIVAEQKKLE93 AADLVIFQFP103 LQWFGVPAIL 113 KGWFERVFIG123 EFAYTYAAMY133 DKGPFRSKKA143 VLSITTGGSG153 SMYSLQGIHG 163 DMNVILWPIQ173 SGILHFCGFQ183 VLESQLTYSI193 GHTPADARIQ203 ILEGWKKRLE 213 NIWDETPLYF223 APSSLFDLNF233 QAGFLMKKEV243 QDEEKNKKFG253 LSVGHHLGKS 263 IPTDNQIKAR273
|
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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 .FAD or .FAD2 or .FAD3 or :3FAD;style chemicals stick;color identity;select .A:12 or .A:16 or .A:17 or .A:18 or .A:19 or .A:21 or .A:103 or .A:104 or .A:105 or .A:106 or .A:107 or .A:148 or .A:149 or .A:150 or .A:151 or .A:156 or .A:193 or .A:194 or .A:198 or .A:201 or .A:202 or .A:205; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
|
HIS12
2.230
THR16
3.290
SER17
3.166
PHE18
3.396
ASN19
2.221
ALA21
3.350
PRO103
3.533
LEU104
2.929
GLN105
3.278
TRP106
2.678
PHE107
3.080
|
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | Identification of Novel Structural Hot-Spots for the Correction of Functional and Stability Defects in a Cancer-Associated Polymorphic Nadph:Quinone Oxidoreductase 1 from Sequence-Alignment Statistics. | ||||
| REF 2 | A small molecule chaperone rescues the stability and activity of a cancer-associated variant of NAD(P)H:quinone oxidoreductase 1 in?vitro. FEBS Lett. 2020 Feb;594(3):424-438. | ||||
| REF 3 | Structures of recombinant human and mouse NAD(P)H:quinone oxidoreductases: species comparison and structural changes with substrate binding and release. Proc Natl Acad Sci U S A. 2000 Mar 28;97(7):3177-82. | ||||
| REF 4 | Characterization of a mechanism-based inhibitor of NAD(P)H:quinone oxidoreductase 1 by biochemical, X-ray crystallographic, and mass spectrometric approaches. Biochemistry. 2001 Dec 18;40(50):15135-42. | ||||
| REF 5 | Structure-based development of anticancer drugs: complexes of NAD(P)H:quinone oxidoreductase 1 with chemotherapeutic quinones. Structure. 2001 Aug;9(8):659-67. | ||||
| REF 6 | Synthesis and biological evaluation of coumarin-based inhibitors of NAD(P)H: quinone oxidoreductase-1 (NQO1). J Med Chem. 2009 Nov 26;52(22):7142-56. | ||||
| REF 7 | Discovery of a dual inhibitor of NQO1 and GSTP1 for treating glioblastoma. J Hematol Oncol. 2020 Oct 21;13(1):141. | ||||
| REF 8 | The crystal structure of NAD(P)H quinone oxidoreductase 1 in complex with its potent inhibitor dicoumarol. Biochemistry. 2006 May 23;45(20):6372-8. | ||||
| REF 9 | A direct interaction between NQO1 and a chemotherapeutic dimeric naphthoquinone. BMC Struct Biol. 2016 Jan 28;16:1. | ||||
| REF 10 | Crystal structure of human DT-diaphorase: a model for interaction with the cytotoxic prodrug 5-(aziridin-1-yl)-2,4-dinitrobenzamide (CB1954). J Med Chem. 1999 Oct 21;42(21):4325-30. | ||||
| REF 11 | Catalytic competence, structure and stability of the cancer-associated R139W variant of the human NAD(P)H:quinone oxidoreductase 1 (NQO1). FEBS J. 2017 Apr;284(8):1233-1245. | ||||
| REF 12 | Collapse of the native structure caused by a single amino acid exchange in human NAD(P)H:quinone oxidoreductase(1.). FEBS J. 2014 Oct;281(20):4691-4704. | ||||
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