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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: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 AQN 1 1
2 11H 0.794118 0.975
3 7JB 0.530612 0.660377
Ligand no: 2; Ligand: FMN; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 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 with APoc: 123
This union binding pocket(no: 1) in the query (biounit: 4n65.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
1 6GAQ FMN None
2 2FCR FMN None
3 6F7X MFU None
4 2B3D FAD 0.980392
5 5CPR SAM 1.1194
6 5LJI FMN 1.35135
7 2AF6 BRU 1.41509
8 4PTZ FMN 1.57068
9 2Q9U FMN 2.35849
10 1V59 NAD 2.35849
11 3ALT MLB 2.54777
12 5VEG FMN 2.80899
13 1B1C FMN 2.83019
14 2POC BG6 2.83019
15 4ZGR NGA GAL 2.83019
16 2F6U CIT 3.30189
17 3ITJ CIT 3.30189
18 5JDA AMP 3.30189
19 1FDJ 2FP 3.30189
20 4FXQ G9L 3.30189
21 4X1B MLI 3.30189
22 3ZF8 GDP 3.30189
23 3W9F I3P 3.30189
24 5KL0 G16 3.30189
25 1O68 KIV 3.30189
26 1FDJ 13P 3.30189
27 1MOQ GLP 3.30189
28 5CGE 51F 3.30189
29 3VPD CIT 3.55872
30 1ZGS XMM 3.77358
31 3F6R FMN 4.05405
32 4K7O EKZ 4.16667
33 3AKI AH8 4.24528
34 3IWD M2T 4.41176
35 1WD4 AHR 4.56432
36 6FRN FMN 4.71698
37 3QDV A2G 4.71698
38 3QDW A2G 4.71698
39 3QDY A2G GAL 4.71698
40 5OCQ CIT 4.71698
41 1X9I G6Q 4.71698
42 3AJ6 NGA 4.71698
43 3UG4 AHR 4.71698
44 4CSD MFU 4.71698
45 2UXR ICT 4.71698
46 3KAP FMN 4.7619
47 4HEQ FMN 4.79452
48 1NU4 MLA 5.15464
49 5FJJ MAN 5.18868
50 4XFR CIT 5.18868
51 6FLZ MMA 5.55556
52 5J1J ANP 5.61404
53 4N82 FMN 5.61798
54 2OFD NGA 5.6338
55 1TZJ A3B 5.66038
56 4LO2 GAL BGC 5.66038
57 2W5Z SAH 5.72917
58 4AMV F6R 6.13208
59 5O2J 2PO 6.13208
60 6FSG FMN 6.60377
61 5F7U GLC GLC 6.60377
62 5JVB 2PO 6.60377
63 1TLL FMN 6.60377
64 2XOC ADE 6.60377
65 1W8S FBP 6.60377
66 2B56 U5P 6.60377
67 2PYY GLU 6.60377
68 1TL2 NDG 6.77966
69 1AG9 FMN 6.85714
70 4H2D FMN 7.07547
71 5F7N NAG GAL FUC FUC A2G 7.07547
72 2WC1 FMN 7.14286
73 3Q72 GNP 7.22892
74 2YPI PGA 7.28745
75 1B74 DGN 7.54717
76 3FJO FMN 7.54717
77 2FKA BEF 7.75194
78 2PNC CLU 8.01887
79 4OXX FMN 8.02469
80 3HP8 SUC 8.18182
81 1CZR FMN 8.28402
82 1G8S MET 8.49057
83 1H70 CIR 8.49057
84 3K5I AIR 8.49057
85 4YQE PLQ 8.62944
86 4YQE FMN 8.62944
87 5LMC FMN 8.96226
88 5K9B FMN 8.96226
89 4LTN FMN 9.13706
90 4LTN NAI 9.13706
91 6FA4 D1W 9.24856
92 5NUL FMN 9.42029
93 5DYO FLU 9.43396
94 1ZHS NAG NAG BMA MAN MAN 9.73451
95 1L5Y BEF 9.90566
96 3TFC PEP 9.90566
97 4OWK NGA 10.1449
98 5N53 8NB 10.2564
99 1BVY FMN 10.4712
100 3TW1 AHN 10.8491
101 4HNN LYS 10.8491
102 3S2Y FMN 11.0553
103 6HQD SRT 11.3208
104 1RLJ FMN 11.5108
105 1AKV FMN 11.5646
106 1E5D FMN 11.7925
107 5GXU FMN 11.7925
108 4PTN GXV 11.7925
109 3SVL FMN 12.2642
110 5MJI 7O6 13.2075
111 1T0I FMN 13.2075
112 3L9W FMN 13.6792
113 1OBV FMN 14.2012
114 2OYS FMN 14.6226
115 1SQS TLA 14.6226
116 2OHH FMN 15.0943
117 3NZ1 3NY 16.0377
118 3JSX FAD 17.9245
119 3JSX CC2 17.9245
120 4R81 FMN 20.8738
121 1QRD FAD 21.6981
122 3UXH UXH 24.0566
123 3UXH FAD 24.0566
Pocket No.: 2; Query (leader) PDB : 4N65; Ligand: FMN; Similar sites found with APoc: 18
This union binding pocket(no: 2) in the query (biounit: 4n65.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1PTR PRB None
2 2Y7P SAL 1.37615
3 1KJ1 MAN 2.75229
4 5Z49 RUB 2.83019
5 5LQ8 GB 2.83019
6 3DUV KDO 2.83019
7 4NYT PC 3.30189
8 1YQT ADP 3.30189
9 4NFE BEN 3.77358
10 3QDT A2G GAL 4.71698
11 3QDX A2G GAL 4.71698
12 3THR C2F 4.71698
13 3LN9 FLC 5.03597
14 4GK9 MAN BMA MAN MAN MAN 6.13208
15 1F6D UDP 6.60377
16 1T10 F6P 7.54717
17 3F81 STT 8.19672
18 4AG9 16G 10.9091
Pocket No.: 3; Query (leader) PDB : 4N65; Ligand: AQN; Similar sites found with APoc: 98
This union binding pocket(no: 3) in the query (biounit: 4n65.bio1) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 6GAQ FMN None
2 2FCR FMN None
3 1PTR PRB None
4 2B3D FAD 0.980392
5 5LJI FMN 1.35135
6 2Y7P SAL 1.37615
7 2AF6 BRU 1.41509
8 4PTZ FMN 1.57068
9 2Q9U FMN 2.35849
10 1KJ1 MAN 2.75229
11 5VEG FMN 2.80899
12 5Z49 RUB 2.83019
13 1B1C FMN 2.83019
14 5LQ8 GB 2.83019
15 3DUV KDO 2.83019
16 3ITJ CIT 3.30189
17 1FDJ 13P 3.30189
18 1FDJ 2FP 3.30189
19 2F6U CIT 3.30189
20 4NYT PC 3.30189
21 1YQT ADP 3.30189
22 3W9F I3P 3.30189
23 3VPD CIT 3.55872
24 4NFE BEN 3.77358
25 3F6R FMN 4.05405
26 4K7O EKZ 4.16667
27 3AKI AH8 4.24528
28 1WD4 AHR 4.56432
29 6FRN FMN 4.71698
30 3QDW A2G 4.71698
31 3QDT A2G GAL 4.71698
32 3QDX A2G GAL 4.71698
33 1X9I G6Q 4.71698
34 3AJ6 NGA 4.71698
35 3THR C2F 4.71698
36 3KAP FMN 4.7619
37 4HEQ FMN 4.79452
38 3LN9 FLC 5.03597
39 1NU4 MLA 5.15464
40 4XFR CIT 5.18868
41 5FJJ MAN 5.18868
42 4N82 FMN 5.61798
43 2OFD NGA 5.6338
44 1TZJ A3B 5.66038
45 4LO2 GAL BGC 5.66038
46 2W5Z SAH 5.72917
47 4GK9 MAN BMA MAN MAN MAN 6.13208
48 5O2J 2PO 6.13208
49 4AMV F6R 6.13208
50 6FSG FMN 6.60377
51 2XOC ADE 6.60377
52 2PYY GLU 6.60377
53 5JVB 2PO 6.60377
54 1F6D UDP 6.60377
55 1AG9 FMN 6.85714
56 2WC1 FMN 7.14286
57 3Q72 GNP 7.22892
58 1T10 F6P 7.54717
59 2FKA BEF 7.75194
60 3F81 STT 8.19672
61 1CZR FMN 8.28402
62 1G8S MET 8.49057
63 4YQE FMN 8.62944
64 4YQE PLQ 8.62944
65 5LMC FMN 8.96226
66 5K9B FMN 8.96226
67 4LTN FMN 9.13706
68 4LTN NAI 9.13706
69 5NUL FMN 9.42029
70 1ZHS NAG NAG BMA MAN MAN 9.73451
71 1L5Y BEF 9.90566
72 4OWK NGA 10.1449
73 5N53 8NB 10.2564
74 1BVY FMN 10.4712
75 4HNN LYS 10.8491
76 3TW1 AHN 10.8491
77 4AG9 16G 10.9091
78 3S2Y FMN 11.0553
79 6HQD SRT 11.3208
80 1RLJ FMN 11.5108
81 1AKV FMN 11.5646
82 1E5D FMN 11.7925
83 4PTN GXV 11.7925
84 5GXU FMN 11.7925
85 3SVL FMN 12.2642
86 5MJI 7O6 13.2075
87 1T0I FMN 13.2075
88 3L9W FMN 13.6792
89 1OBV FMN 14.2012
90 2OYS FMN 14.6226
91 1SQS TLA 14.6226
92 2OHH FMN 15.0943
93 3JSX FAD 17.9245
94 3JSX CC2 17.9245
95 4R81 FMN 20.8738
96 1QRD FAD 21.6981
97 3UXH UXH 24.0566
98 3UXH FAD 24.0566
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