Binding Site Information of Target
| 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 | |||||
| Drug Binding Sites of Target | Top | |||||
|---|---|---|---|---|---|---|
| Ligand Name: RH 1 | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN NAD[P]H-QUINONE OXIDOREDUCTASE CO WITH 2,5-diaziridinyl-3-hydroxyl-6-methyl-1,4-benzoquinone | PDB:1H66 | ||||
| Method | X-ray diffraction | Resolution | 2.00 Å | Mutation | No | [1] |
| 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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| Ligand Name: Bishydroxy[2h-1-Benzopyran-2-One,1,2-Benzopyrone] | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF THE H80R VARIANT OF NQO1 BOUND TO DICOUMAROL | PDB:5FUQ | ||||
| Method | X-ray diffraction | Resolution | 2.04 Å | Mutation | Yes | [2] |
| 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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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: Flavin-Adenine Dinucleotide | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN NAD[P]H-QUINONE OXIDOREDUCTASE AT 1.7 A RESOLUTION | PDB:1D4A | ||||
| 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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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 #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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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
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| Click to View More Binding Site Information of This Target and Ligand Pair | ||||||
| Ligand Name: ES-936 | Ligand Info | |||||
| Structure Description | Complex of Human NAD(P)H quinone Oxidoreductase with 5-methoxy-1,2-dimethyl-3-(4-nitrophenoxymethyl)indole-4,7-dione (ES936) | PDB:1KBQ | ||||
| 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 .936 or .9362 or .9363 or :3936;style chemicals stick;color identity;select .A:68 or .A:126 or .A:128 or .A:131 or .A:178 or .A:232 or .A:236; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Duroquinone | Ligand Info | |||||
| Structure Description | Crystal structure of human NAD[P]H-QUINONE oxidoreductase CO with 2,3,5,6,tetramethyl-P-benzoquinone (duroquinone) at 2.5 Angstrom resolution | PDB:1DXO | ||||
| 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
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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 .DQN or .DQN2 or .DQN3 or :3DQN;style chemicals stick;color identity;select .A:105 or .A:106 or .A:149 or .A:150 or .A:161; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: Cibacron blue | Ligand Info | |||||
| Structure Description | Crystal structure of the complex of the P187S variant of human NAD(P) H:quinone oxidoreductase with Cibacron blue at 2.7 A resolution | PDB:4CF6 | ||||
| Method | X-ray diffraction | Resolution | 2.69 Å | Mutation | Yes | [5] |
| 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 .CBD or .CBD2 or .CBD3 or :3CBD;style chemicals stick;color identity;select .A:106 or .A:150 or .A:151 or .A:152 or .A:155 or .A:162 or .A:192 or .A:194 or .A:195; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: N-(2-bromophenyl)pyrrolidine-1-sulfonamide | Ligand Info | |||||
| Structure Description | Structure of human NAD(P) H:quinone oxidoreductase in complex with N-(2-bromophenyl)pyrrolidine-1-sulfonamide | PDB:6FY4 | ||||
| Method | X-ray diffraction | Resolution | 2.76 Å | Mutation | No | [6] |
| 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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Click to Show 3D Structure of This Binding Site
set background white;style ions nothing; color 8e8e8e;style chemicals nothing; select .EAW or .EAW2 or .EAW3 or :3EAW;style chemicals stick;color identity;select .A:69 or .A:70 or .A:73 or .A:127 or .A:129 or .A:179; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-(Hydroxymethyl)-1-methyl-5-(2-methylaziridin-1-yl)-2-phenyl-1h-indole-4,7-dione | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF HUMAN NAD[P]H-QUINONE OXIDOREDUCTASE CO WITH 2,3,5,6,TETRAMETHYL-P-BENZOQUINONE (DUROQUINONE) AT 2.5 ANGSTROM RESOLUTION | PDB:1H69 | ||||
| Method | X-ray diffraction | Resolution | 1.86 Å | Mutation | No | [1] |
| 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 .ARH or .ARH2 or .ARH3 or :3ARH;style chemicals stick;color identity;select .A:105 or .A:106 or .A:149 or .A:150 or .A:151 or .A:154 or .A:161 or .A:193 or .A:194; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 5-Methoxy-1,2-dimethyl-3-(phenoxymethyl)indole-4,7-dione | Ligand Info | |||||
| Structure Description | 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) | PDB:1KBO | ||||
| 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 .340 or .3402 or .3403 or :3340;style chemicals stick;color identity;select .A:68 or .A:126 or .A:128 or .A:131 or .A:178 or .A:232 or .A:236; color #00ffc7; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)-2H-chromen-2-one | Ligand Info | |||||
| Structure Description | X-ray Crystal structure of NAD(P)H: Quinone Oxidoreductase-1 (NQO1) bound to the coumarin-based inhibitor AS1 | PDB:3JSX | ||||
| Method | X-ray diffraction | Resolution | 2.45 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
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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 .CC2 or .CC22 or .CC23 or :3CC2;style chemicals stick;color identity;select .A:105 or .A:106 or .A:149 or .A:150 or .A:151 or .A:154 or .A:155 or .A:161 or .A:194; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| Ligand Name: 3-Hydroxymethyl-5-aziridinyl-1methyl-2-[1h-indole-4,7-dione]-propanol | Ligand Info | |||||
| Structure Description | CRYSTAL STRUCTURE OF A COMPLEX OF HUMAN NAD[P]H-QUINONE OXIDOREDUCTASE AND A CHEMOTHERAPEUTIC DRUG (E09) AT 2.5 A RESOLUTION | PDB:1GG5 | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [1] |
| 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 .E09 or .E092 or .E093 or :3E09;style chemicals stick;color identity;select .A:68 or .A:126 or .A:128 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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| Ligand Name: 5-methyl-N-(5-nitro-1,3-thiazol-2-yl)-3-phenyl-1,2-oxazole-4-carboxamide | Ligand Info | |||||
| Structure Description | Discovery of A Dual Inhibitor of NQO1 and GSTP1 for Treating Malignant Glioblastoma | PDB:6LLC | ||||
| Method | X-ray diffraction | Resolution | 2.50 Å | Mutation | No | [8] |
| 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 .EHL or .EHL2 or .EHL3 or :3EHL;style chemicals stick;color identity;select .A:126 or .A:128 or .A:131 or .A:174 or .A:178 or .A:230 or .A:232 or .A:236; color #f3c393; zoom selection;set surface opacity 0.5;set surface Van der Waals surface;set mode all
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| References | Top | ||||
|---|---|---|---|---|---|
| REF 1 | 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 2 | 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 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 | 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. | ||||
| REF 6 | 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 7 | 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 8 | Discovery of a dual inhibitor of NQO1 and GSTP1 for treating glioblastoma. J Hematol Oncol. 2020 Oct 21;13(1):141. | ||||
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