Receptor
PDB id Resolution Class Description Source Keywords
4N65 1.82 Å EC: 1.7.1.6 CRYSTAL STRUCTURE OF PAAZOR1 BOUND TO ANTHRAQUINONE-2-SULPHO PSEUDOMONAS AERUGINOSA AZOREDUCTASE QUINONE NAD(P)H QUINONE OXIDOREDUCTASE OXIDO
Ref.: IDENTIFICATION OF NAD(P)H QUINONE OXIDOREDUCTASE AC AZOREDUCTASES FROM P. AERUGINOSA: AZOREDUCTASES AND QUINONE OXIDOREDUCTASES BELONG TO THE SAME FMN-DEPE SUPERFAMILY OF ENZYMES. PLOS ONE V. 9 98551 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AQN A:302;
Valid;
none;
submit data
288.275 C14 H8 O5 S c1ccc...
SO4 A:305;
A:304;
A:303;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
FMN B:301;
A:301;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
GOL B:302;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4N65 1.82 Å EC: 1.7.1.6 CRYSTAL STRUCTURE OF PAAZOR1 BOUND TO ANTHRAQUINONE-2-SULPHO PSEUDOMONAS AERUGINOSA AZOREDUCTASE QUINONE NAD(P)H QUINONE OXIDOREDUCTASE OXIDO
Ref.: IDENTIFICATION OF NAD(P)H QUINONE OXIDOREDUCTASE AC AZOREDUCTASES FROM P. AERUGINOSA: AZOREDUCTASES AND QUINONE OXIDOREDUCTASES BELONG TO THE SAME FMN-DEPE SUPERFAMILY OF ENZYMES. PLOS ONE V. 9 98551 2014
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3KEG - MRE C15 H15 N3 O2 CN(C)c1ccc....
2 3LT5 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 4N9Q - UQ1 C14 H18 O4 CC1=C(C(=O....
4 2V9C - MRE C15 H15 N3 O2 CN(C)c1ccc....
5 4N65 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 3R6W - NFZ C6 H6 N4 O4 c1cc(oc1C=....
70% Homology Family (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3KEG - MRE C15 H15 N3 O2 CN(C)c1ccc....
2 3LT5 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 4N9Q - UQ1 C14 H18 O4 CC1=C(C(=O....
4 2V9C - MRE C15 H15 N3 O2 CN(C)c1ccc....
5 4N65 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 3R6W - NFZ C6 H6 N4 O4 c1cc(oc1C=....
50% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4C0W - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4C0X - AQN C14 H8 O5 S c1ccc2c(c1....
3 4C14 - FD5 C42 H54 N9 O21 P S4 Cc1cc2c(cc....
4 1T5B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 2Z9C - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 2Z9D - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 2D5I - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 2Z98 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 1V4B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 2Z9B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 3KEG - MRE C15 H15 N3 O2 CN(C)c1ccc....
12 3LT5 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 4N9Q - UQ1 C14 H18 O4 CC1=C(C(=O....
14 2V9C - MRE C15 H15 N3 O2 CN(C)c1ccc....
15 4N65 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 3R6W - NFZ C6 H6 N4 O4 c1cc(oc1C=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AQN; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 AQN 1 1
2 11H 0.794118 0.975
Ligand no: 2; Ligand: FMN; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4N65; Ligand: FMN; Similar sites found: 63
This union binding pocket(no: 1) in the query (biounit: 4n65.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2B3D FAD 0.0003118 0.4546 0.980392
2 2AF6 BRU 0.03063 0.41159 1.41509
3 4PTZ FMN 0.00000003493 0.66139 1.57068
4 2Q9U FMN 0.00003338 0.51892 2.35849
5 1V59 NAD 0.02565 0.40151 2.35849
6 3ALT MLB 0.02735 0.40572 2.54777
7 1B1C FMN 0.001634 0.44292 2.83019
8 2POC BG6 0.01143 0.41509 2.83019
9 2F6U CIT 0.007285 0.44218 3.30189
10 4FXQ G9L 0.02058 0.42008 3.30189
11 3ZF8 GDP 0.02317 0.40738 3.30189
12 3W9F I3P 0.03992 0.40711 3.30189
13 1O68 KIV 0.03494 0.4059 3.30189
14 1MOQ GLP 0.01239 0.40325 3.30189
15 3VPD CIT 0.00281 0.47987 3.55872
16 4K7O EKZ 0.03471 0.4093 4.16667
17 3QDV A2G 0.007544 0.45823 4.71698
18 3QDW A2G 0.009037 0.45402 4.71698
19 3QDY A2G GAL 0.0118 0.44337 4.71698
20 1X9I G6Q 0.01848 0.40858 4.71698
21 3AJ6 NGA 0.04354 0.40732 4.71698
22 4CSD MFU 0.03888 0.40358 4.71698
23 3KAP FMN 0.005584 0.41228 4.7619
24 5FJJ MAN 0.01128 0.44335 5.18868
25 4N82 FMN 0.007925 0.41542 5.61798
26 4LO2 GAL BGC 0.04281 0.40431 5.66038
27 4AMV F6R 0.01123 0.41185 6.13208
28 5F7U GLC GLC 0.01906 0.42276 6.60377
29 4H2D FMN 0.008094 0.41161 7.07547
30 2WC1 FMN 0.004351 0.42377 7.14286
31 2YPI PGA 0.02795 0.40323 7.28745
32 1B74 DGN 0.01162 0.43694 7.54717
33 2FKA BEF 0.00107 0.49707 7.75194
34 2PNC CLU 0.04689 0.40019 8.01887
35 4OXX FMN 0.004723 0.42216 8.02469
36 1G8S MET 0.0354 0.40957 8.49057
37 5K9B FMN 0.004469 0.42324 8.96226
38 4LTN FMN 0.0000001806 0.61344 9.13706
39 4LTN NAI 0.0000002335 0.59483 9.13706
40 5NUL FMN 0.00002364 0.53144 9.42029
41 1L5Y BEF 0.00148 0.47202 9.90566
42 3TFC PEP 0.02924 0.41005 9.90566
43 4OWK NGA 0.02466 0.40943 10.1449
44 5N53 8NB 0.04139 0.40341 10.2564
45 1BVY FMN 0.002453 0.42775 10.4712
46 3TW1 AHN 0.01817 0.42158 10.8491
47 4HNN LYS 0.02549 0.41436 10.8491
48 2XOD FMN 0.007403 0.41009 10.9244
49 3S2Y FMN 0.00001044 0.55416 11.0553
50 1RLJ FMN 0.0113 0.40831 11.5108
51 1AKV FMN 0.001667 0.4281 11.5646
52 1E5D FMN 0.00001942 0.46232 11.7925
53 3SVL FMN 0.000004883 0.56288 12.2642
54 1T0I FMN 0.0002742 0.41069 13.2075
55 3L9W FMN 0.0000003865 0.6213 13.6792
56 1OBV FMN 0.0011 0.44663 14.2012
57 2OYS FMN 0.00001637 0.52178 14.6226
58 1SQS TLA 0.001567 0.48346 14.6226
59 2OHH FMN 0.000007691 0.5305 15.0943
60 3JSX CC2 0.00001729 0.53527 17.9245
61 3JSX FAD 0.000008136 0.47157 17.9245
62 4R81 FMN 0.000001984 0.47932 20.8738
63 1QRD FAD 0.00005988 0.48821 21.6981
Pocket No.: 2; Query (leader) PDB : 4N65; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4n65.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4N65; Ligand: AQN; Similar sites found: 52
This union binding pocket(no: 3) in the query (biounit: 4n65.bio1) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1PTR PRB 0.03058 0.40192 None
2 2B3D FAD 0.0005817 0.43866 0.980392
3 5LJI FMN 0.000221 0.41435 1.35135
4 2AF6 BRU 0.03044 0.40794 1.41509
5 4PTZ FMN 0.00000001833 0.66663 1.57068
6 2Q9U FMN 0.00001544 0.52813 2.35849
7 1KJ1 MAN 0.01123 0.42929 2.75229
8 1B1C FMN 0.01118 0.40116 2.83019
9 2F6U CIT 0.02478 0.41001 3.30189
10 4NYT PC 0.01401 0.40744 3.30189
11 3W9F I3P 0.0375 0.40321 3.30189
12 3VPD CIT 0.005716 0.45704 3.55872
13 4K7O EKZ 0.01759 0.42486 4.16667
14 3QDW A2G 0.01165 0.44667 4.71698
15 1X9I G6Q 0.01831 0.40481 4.71698
16 3AJ6 NGA 0.04407 0.40348 4.71698
17 3KAP FMN 0.003952 0.41441 4.7619
18 3LN9 FLC 0.03778 0.40176 5.03597
19 5FJJ MAN 0.01319 0.41521 5.18868
20 4N82 FMN 0.004667 0.42168 5.61798
21 4LO2 GAL BGC 0.03378 0.40766 5.66038
22 2WC1 FMN 0.004012 0.42098 7.14286
23 1T10 F6P 0.03309 0.40571 7.54717
24 2FKA BEF 0.002427 0.47604 7.75194
25 3F81 STT 0.01813 0.42413 8.19672
26 1G8S MET 0.02783 0.41172 8.49057
27 5K9B FMN 0.004184 0.42017 8.96226
28 4LTN FMN 0.00000009811 0.61794 9.13706
29 4LTN NAI 0.0000001162 0.60056 9.13706
30 5NUL FMN 0.00001446 0.53538 9.42029
31 1L5Y BEF 0.007989 0.43607 9.90566
32 4OWK NGA 0.0262 0.40538 10.1449
33 5N53 8NB 0.03354 0.40447 10.2564
34 1BVY FMN 0.001741 0.4296 10.4712
35 4HNN LYS 0.02444 0.41178 10.8491
36 3TW1 AHN 0.04007 0.4003 10.8491
37 2XOD FMN 0.005001 0.41331 10.9244
38 3S2Y FMN 0.00000482 0.56376 11.0553
39 1RLJ FMN 0.006696 0.41455 11.5108
40 1AKV FMN 0.001543 0.42487 11.5646
41 1E5D FMN 0.00001305 0.48942 11.7925
42 3SVL FMN 0.000002371 0.57096 12.2642
43 1T0I FMN 0.0003242 0.42268 13.2075
44 3L9W FMN 0.000005984 0.55941 13.6792
45 1OBV FMN 0.001319 0.4385 14.2012
46 2OYS FMN 0.0000142 0.51859 14.6226
47 1SQS TLA 0.001155 0.48424 14.6226
48 2OHH FMN 0.000005395 0.53092 15.0943
49 3JSX CC2 0.00000681 0.56623 17.9245
50 3JSX FAD 0.000004706 0.49958 17.9245
51 4R81 FMN 0.000002604 0.49659 20.8738
52 1QRD FAD 0.00004459 0.48798 21.6981
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