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Receptor
PDB id Resolution Class Description Source Keywords
1QRD 2.4 Å EC: 1.6.5.2 QUINONE REDUCTASE/FAD/CIBACRON BLUE/DUROQUINONE COMPLEX RATTUS RATTUS QUINONE-REDUCTASE (CYTOSOLIC) OXIDOREDUCTASE FLAVOPROTEIN
Ref.: THE THREE-DIMENSIONAL STRUCTURE OF NAD(P)H:QUINONE REDUCTASE, A FLAVOPROTEIN INVOLVED IN CANCER CHEMOP AND CHEMOTHERAPY: MECHANISM OF THE TWO-ELECTRON RED PROC.NATL.ACAD.SCI.USA V. 92 8846 1995
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CBD A:275;
B:275;
Invalid;
Invalid;
none;
none;
submit data
774.157 C29 H20 Cl N7 O11 S3 c1ccc...
DQN A:276;
B:276;
Valid;
Valid;
none;
none;
submit data
164.201 C10 H12 O2 CC1=C...
FAD A:274;
B:274;
Valid;
Valid;
none;
none;
submit data
785.55 C27 H33 N9 O15 P2 Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1QRD 2.4 Å EC: 1.6.5.2 QUINONE REDUCTASE/FAD/CIBACRON BLUE/DUROQUINONE COMPLEX RATTUS RATTUS QUINONE-REDUCTASE (CYTOSOLIC) OXIDOREDUCTASE FLAVOPROTEIN
Ref.: THE THREE-DIMENSIONAL STRUCTURE OF NAD(P)H:QUINONE REDUCTASE, A FLAVOPROTEIN INVOLVED IN CANCER CHEMOP AND CHEMOTHERAPY: MECHANISM OF THE TWO-ELECTRON RED PROC.NATL.ACAD.SCI.USA V. 92 8846 1995
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1QRD - DQN C10 H12 O2 CC1=C(C(=O....
70% Homology Family (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1QBG - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
2 1KBO - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
3 3JSX ic50 = 7.7 nM CC2 C22 H18 O3 Cc1cc2c(cc....
4 1KBQ Ki = 0.45 uM 936 C18 H16 N2 O6 Cc1c(c2c(n....
5 1H66 - RH1 C12 H14 N2 O3 CC1=C(C(=O....
6 4CET Kd = 428 nM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
7 1H69 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
8 1D4A - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 1GG5 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
10 5EA2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
11 5A4K Kd = 155 nM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
12 1DXO - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
13 1QRD - DQN C10 H12 O2 CC1=C(C(=O....
50% Homology Family (50)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 5LBY - 6T2 C26 H29 N5 O2 CC1(COC1)C....
2 2QX9 Kd = 0.7 uM ML2 C13 H15 I N2 O2 CC(=O)NCCc....
3 3OWX ic50 = 17600 nM XRA C19 H21 N5 O4 COc1cc2c(c....
4 3TE7 ic50 = 59 nM TE7 C19 H20 N4 O2 CN(C)CCNc1....
5 4U7F - K25 C9 H7 Br4 N3 CN(C)c1[nH....
6 3TEM ic50 = 14 nM 6A1 C19 H25 N4 O3 C[N+](C)(C....
7 1SG0 Kd = 35 nM STL C14 H12 O3 c1cc(ccc1C....
8 1XI2 ic50 < 1 uM CB1 C9 H8 N4 O5 c1c(c(cc(c....
9 3O73 Kd = 19 uM O73 C21 H24 N4 O5 Cc1c(c2c(n....
10 3UXH ic50 = 0.061 nM UXH C12 H10 Cl N5 O2 CN1c2c3c(c....
11 4ZVM Kd = 274 nM DM2 C27 H29 N O11 C[C@H]1[C@....
12 3GAM ic50 = 4.1 uM MXX C13 H15 N O3 CC1=CC(=O)....
13 1QR2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
14 5LBW - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
15 3G5M ic50 = 54.1 uM XM5 C12 H11 N O4 CN1c2c(ccc....
16 3UXE ic50 = 0.0041 uM 465 C13 H10 Cl N5 O2 CN1c2c3c(c....
17 4ZVN Kd = 0.36 nM AO C17 H20 N3 CN(C)c1ccc....
18 4GQI ic50 = 20.7 uM M49 C14 H17 N3 O3 CC(=O)NCC[....
19 2QWX Kd = 1.4 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
20 2QX4 Kd = 1.4 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
21 4U7H Kd = 36.4 nM K25 C9 H7 Br4 N3 CN(C)c1[nH....
22 2QR2 - VK3 C11 H8 O2 CC1=CC(=O)....
23 2BZS - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
24 3OX1 ic50 = 7100 nM 695 C15 H18 N2 O3 S CC(=O)NCCc....
25 2QX8 Kd = 0.7 uM ML2 C13 H15 I N2 O2 CC(=O)NCCc....
26 3FW1 ic50 = 80 nM STI C29 H31 N7 O Cc1ccc(cc1....
27 4ZVK - ET C21 H20 N3 CC[n+]1c2c....
28 3OWH ic50 = 1900 nM 52X C14 H16 I N3 O3 CC(=O)NCCc....
29 4ZVL Kd = 29.4 nM AO C17 H20 N3 CN(C)c1ccc....
30 5LBZ - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
31 3OX3 ic50 = 11 nM 4X4 C21 H18 N4 O3 COc1ccc2c(....
32 2QX6 Kd = 1.4 uM ML1 C13 H16 N2 O2 CC(=O)NCCc....
33 4U7G Kd = 18.1 nM K17 C7 H2 Br4 N2 c1[nH]c2c(....
34 1ZX1 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
35 4GR9 ic50 = 7 uM 372 C13 H13 N3 O2 CC(=O)Nc1c....
36 3OX2 ic50 = 704 nM 79X C17 H13 N O4 COc1cc-2c(....
37 3OVM ic50 = 37100 nM MZC C14 H17 N3 O3 CC(=O)NCCc....
38 1QBG - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
39 1KBO - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
40 3JSX ic50 = 7.7 nM CC2 C22 H18 O3 Cc1cc2c(cc....
41 1KBQ Ki = 0.45 uM 936 C18 H16 N2 O6 Cc1c(c2c(n....
42 1H66 - RH1 C12 H14 N2 O3 CC1=C(C(=O....
43 4CET Kd = 428 nM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
44 1H69 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
45 1D4A - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
46 1GG5 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
47 5EA2 - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
48 5A4K Kd = 155 nM FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
49 1DXO - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
50 1QRD - DQN C10 H12 O2 CC1=C(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DQN; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DQN 1 1
Ligand no: 2; Ligand: FAD; Similar ligands found: 128
No: Ligand ECFP6 Tc MDL keys Tc
1 FAD 1 1
2 FAS 1 1
3 FAY 0.859259 0.9875
4 RFL 0.852941 0.963855
5 6FA 0.794118 0.987654
6 FAE 0.751773 0.987654
7 SFD 0.651007 0.860215
8 FDA 0.641892 0.906977
9 FNK 0.602564 0.876405
10 62F 0.572327 0.939024
11 F2N 0.566265 0.886364
12 FMN 0.543307 0.876543
13 FA9 0.526316 0.939759
14 6YU 0.516304 0.860215
15 P6G FDA 0.511628 0.908046
16 FAD NBT 0.508876 0.83871
17 A2D 0.504065 0.875
18 P5F 0.491329 0.941176
19 FAD CNX 0.488506 0.8125
20 AR6 0.488372 0.851852
21 APR 0.488372 0.851852
22 AGS 0.484615 0.811765
23 SAP 0.484615 0.811765
24 M33 0.484375 0.864198
25 BA3 0.484127 0.875
26 HEJ 0.48062 0.851852
27 ATP 0.48062 0.851852
28 ADP 0.480315 0.851852
29 B4P 0.480315 0.875
30 AP5 0.480315 0.875
31 ANP 0.477273 0.831325
32 AQP 0.476923 0.851852
33 5FA 0.476923 0.851852
34 48N 0.469388 0.902439
35 OAD 0.467626 0.876543
36 9X8 0.467626 0.833333
37 FAD NBA 0.467033 0.793814
38 GTA 0.465753 0.892857
39 AN2 0.465116 0.841463
40 AT4 0.465116 0.821429
41 AD9 0.462121 0.831325
42 3OD 0.460993 0.876543
43 RBF 0.460938 0.790123
44 FB0 0.460606 0.835165
45 139 0.460526 0.858824
46 AP0 0.46 0.835294
47 A22 0.459854 0.864198
48 ACP 0.458015 0.853659
49 8QN 0.456522 0.864198
50 PRX 0.454545 0.831325
51 A3R 0.453237 0.86747
52 A1R 0.453237 0.86747
53 G3A 0.452055 0.902439
54 T5A 0.45098 0.872093
55 G5P 0.44898 0.902439
56 ATF 0.448529 0.821429
57 50T 0.44697 0.819277
58 6YZ 0.445255 0.853659
59 ACQ 0.444444 0.853659
60 CNV FAD 0.443182 0.917647
61 ADQ 0.442857 0.853659
62 PAJ 0.442857 0.847059
63 5AL 0.441176 0.864198
64 ADX 0.439394 0.775281
65 CA0 0.439394 0.853659
66 A4P 0.437909 0.831461
67 25L 0.4375 0.864198
68 P33 FDA 0.436464 0.817204
69 5SV 0.435714 0.793103
70 OMR 0.434211 0.818182
71 TXE 0.434211 0.890244
72 ABM 0.434109 0.829268
73 A 0.433071 0.82716
74 AMP 0.433071 0.82716
75 4AD 0.432624 0.855422
76 ADJ 0.432258 0.818182
77 B5M 0.431507 0.878049
78 B5Y 0.431507 0.878049
79 BIS 0.430556 0.802326
80 SRA 0.429688 0.788235
81 AFH 0.42953 0.825581
82 NXX 0.427632 0.865854
83 DND 0.427632 0.865854
84 UP5 0.427632 0.878049
85 6V0 0.427632 0.857143
86 TXD 0.427632 0.890244
87 DQV 0.426667 0.8875
88 SRP 0.42446 0.843373
89 PR8 0.423611 0.837209
90 T99 0.423358 0.821429
91 TAT 0.423358 0.821429
92 AMO 0.422535 0.865854
93 TXA 0.42069 0.865854
94 FYA 0.42069 0.864198
95 PTJ 0.42069 0.835294
96 CNA 0.420382 0.865854
97 00A 0.41958 0.823529
98 AHX 0.41958 0.835294
99 MAP 0.41844 0.811765
100 NAI 0.418301 0.845238
101 AU1 0.41791 0.831325
102 A12 0.416667 0.843373
103 AP2 0.416667 0.843373
104 25A 0.415493 0.851852
105 9ZA 0.415493 0.845238
106 9ZD 0.415493 0.845238
107 COD 0.415094 0.842697
108 4TC 0.412903 0.879518
109 APC 0.411765 0.843373
110 ME8 0.410959 0.806818
111 1ZZ 0.410959 0.806818
112 NB8 0.410959 0.835294
113 4UW 0.409091 0.825581
114 NAX 0.409091 0.837209
115 F2R 0.408805 0.850575
116 RBY 0.408759 0.843373
117 ADV 0.408759 0.843373
118 P1H 0.405882 0.818182
119 OOB 0.405594 0.864198
120 LAD 0.40411 0.825581
121 A A 0.40411 0.829268
122 UPA 0.403846 0.86747
123 4UU 0.401316 0.833333
124 GA7 0.401316 0.865854
125 A3D 0.401235 0.876543
126 80F 0.401235 0.808989
127 XAH 0.4 0.806818
128 DLL 0.4 0.864198
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1QRD; Ligand: FAD; Similar sites found with APoc: 45
This union binding pocket(no: 1) in the query (biounit: 1qrd.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 3K1X DBX None
2 1PTR PRB None
3 1R6N 434 0.947867
4 4FXQ G9L 1.8315
5 5NUL FMN 2.17391
6 5MJI 7O6 2.72374
7 1NU4 MLA 3.09278
8 5LMC FMN 3.2967
9 1T5B FMN 3.48259
10 2Z9C FMN 3.5
11 2Z9C DTC 3.5
12 2FKA BEF 3.87597
13 4PTZ FMN 4.0293
14 5YSN 5AD 4.3956
15 2OHH FMN 4.7619
16 2UWN SCR 4.81283
17 2Q9U FMN 5.49451
18 1E5D FMN 5.49451
19 4YJK URA 5.55556
20 3KIF GDL 5.66038
21 4LTN FMN 6.09137
22 4LTN NAI 6.09137
23 1WD4 AHR 6.95971
24 6FRN FMN 6.95971
25 3QPB URA 7.32601
26 1KJ1 MAN 7.33945
27 2OYS FMN 7.43802
28 3TW1 AHN 8.01688
29 2OFD NGA 8.4507
30 1L5Y BEF 9.03226
31 1T0I FMN 9.42408
32 1L7N ALF 9.47867
33 4GK9 MAN BMA MAN MAN MAN 10.989
34 3AKI AH8 12.4542
35 3QDV A2G 13.2867
36 3QDW A2G 13.2867
37 3QDY A2G GAL 13.2867
38 3S2Y FMN 13.5678
39 3SVL FMN 17.0984
40 2B3D FAD 17.6471
41 4N65 FMN 21.6981
42 4N65 AQN 21.6981
43 3L9W FMN 26.7399
44 4R81 FMN 28.1553
45 3GFS FMN 29.3103
Pocket No.: 2; Query (leader) PDB : 1QRD; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1qrd.bio2) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1QRD; Ligand: DQN; Similar sites found with APoc: 4
This union binding pocket(no: 3) in the query (biounit: 1qrd.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
1 1T5B FMN 3.48259
2 2Z9C DTC 3.5
3 2Z9C FMN 3.5
4 3L9W FMN 26.7399
Pocket No.: 4; Query (leader) PDB : 1QRD; Ligand: DQN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1qrd.bio2) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1QRD; Ligand: FAD; Similar sites found with APoc: 17
This union binding pocket(no: 5) in the query (biounit: 1qrd.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3R4S SLB 2.9304
2 3OQJ 3CX 3.11284
3 3NJ4 NAD 3.2967
4 5LY1 PPI 3.2967
5 4JLS 3ZE 4.60526
6 4I9A NCN 4.7619
7 5OOH NAP 4.85437
8 5OOH 9ZZ 4.85437
9 5CG1 NAD BBN 5.12821
10 2BW7 ECS 5.47945
11 1U1I NAD 5.86081
12 6FBZ MGP 6.17284
13 2WMC MGP 6.74157
14 6FC1 MGP 7.8125
15 1M5B BN1 9.5057
16 1Y7P RIP 18.8341
17 6GAQ FMN 35.7143
Pocket No.: 6; Query (leader) PDB : 1QRD; Ligand: DQN; Similar sites found with APoc: 2
This union binding pocket(no: 6) in the query (biounit: 1qrd.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 4A2B AGS 3.663
2 4J56 FAD 15.7895
Pocket No.: 7; Query (leader) PDB : 1QRD; Ligand: FAD; Similar sites found with APoc: 3
This union binding pocket(no: 7) in the query (biounit: 1qrd.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 5AHO TLA 2.9304
2 6AYU MLI 3.2967
3 2BW7 APC 5.47945
Pocket No.: 8; Query (leader) PDB : 1QRD; Ligand: DQN; Similar sites found with APoc: 3
This union binding pocket(no: 8) in the query (biounit: 1qrd.bio1) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 5L77 GUX 2.9304
2 2A8X FAD 4.0293
3 4A2A ATP 43.75
Pocket No.: 9; Query (leader) PDB : 1QRD; Ligand: DQN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 1qrd.bio3) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 1QRD; Ligand: DQN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 1qrd.bio3) has 10 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 1QRD; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 1qrd.bio3) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 1QRD; Ligand: FAD; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 1qrd.bio3) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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