Receptor
PDB id Resolution Class Description Source Keywords
1NNI 2.5 Å EC: 1.7.1.6 AZOBENZENE REDUCTASE FROM BACILLUS SUBTILIS BACILLUS SUBTILIS AZOBENZENE REDUCTASE AZOREDUCTASE STRUCTURAL GENOMICS FLAVOPROTEINS PSI PROTEIN STRUCTURE INITIATIVE MIDWEST CSTRUCTURAL GENOMICS MCSG OXIDOREDUCTASE
Ref.: AZOBENZENE REDUCTASE FROM BACILLUS SUBTILIS TO BE PUBLISHED 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN 1:200;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3GFS 2.1 Å EC: 1.7.1.6 STRUCTURE OF YHDA, K109D/D137K VARIANT BACILLUS SUBTILIS FLAVOPROTEINS QUINONE REDUCTASE FLAVODOXIN OLIGOMERIZATION FLAVOPROTEIN FMN NADP OXIDOREDUCTASE
Ref.: A SINGLE INTERSUBUNIT SALT BRIDGE AFFECTS OLIGOMERIZATION AND CATALYTIC ACTIVITY IN A BACTERIAL QUINONE REDUCTASE FEBS J. V. 276 5263 2009
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3GFR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1NNI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3GFS - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3GFR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1NNI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3GFS - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 3GFR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1NNI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3GFS - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; 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 : 3GFS; Ligand: FMN; Similar sites found: 78
This union binding pocket(no: 1) in the query (biounit: 3gfs.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4OXX FMN 0.0003049 0.4359 None
2 3P7G MAN 0.01298 0.40994 None
3 4CO3 ATP 0.02309 0.40252 None
4 2ED4 FAD 0.02564 0.40028 None
5 4OWK NGA 0.01052 0.40405 1.44928
6 3N39 FMN 0.001272 0.45768 2.87356
7 1OBV FMN 0.0001849 0.49161 2.95858
8 5LJI FMN 0.000267 0.454 3.37838
9 3GD4 FAD 0.04944 0.40984 3.44828
10 4WCX MET 0.02516 0.40611 3.44828
11 3MJE NDP 0.02396 0.40299 3.44828
12 1Q0S SAH 0.0198 0.40173 3.44828
13 2H1H AFH 0.0131 0.40223 3.59281
14 1Q8S MAN MMA 0.01069 0.41369 3.96825
15 2Q9U FMN 0.00001571 0.48556 4.5977
16 4HA6 FAD 0.02689 0.41455 4.5977
17 2GCE SFC 0.03004 0.41122 4.5977
18 1CZR FMN 0.0001567 0.49271 4.73373
19 1AKV FMN 0.0002787 0.48935 4.7619
20 5LKC FUC GLA A2G 0.02202 0.40096 5.17241
21 3F6R FMN 0.004225 0.4234 5.40541
22 3KAP FMN 0.005512 0.42368 5.44218
23 2WC1 FMN 0.00004048 0.46957 5.74713
24 2NS1 ADP 0.01722 0.40004 5.74713
25 4C4P GNP 0.01737 0.40593 5.78035
26 4N82 FMN 0.0002638 0.47971 6.89655
27 4EIP K2C 0.02651 0.41729 6.89655
28 2F6U CIT 0.01277 0.40733 6.89655
29 4EIP FAD 0.04212 0.40519 6.89655
30 1E5D FMN 0.00001825 0.54619 7.47126
31 2BD0 NAP 0.02948 0.40199 7.47126
32 5K9B FMN 0.00004801 0.46636 8.04598
33 1TLL FMN 0.0008166 0.46693 8.62069
34 2FCR FMN 0.0001495 0.48868 8.67052
35 4HEQ FMN 0.0005822 0.46591 8.90411
36 3L9W FMN 0.000003329 0.53155 9.1954
37 3NRR D16 0.03762 0.40932 9.77011
38 1OIX GDP 0.01599 0.40624 9.77011
39 5GXU FMN 0.0002075 0.48697 10.3448
40 1B1C FMN 0.0003175 0.43495 10.3448
41 1G0N NDP 0.03153 0.40658 10.3448
42 1G0N PHH 0.03912 0.4044 10.3448
43 5FJN FAD 0.04792 0.40064 10.3448
44 1RLJ FMN 0.0001424 0.49222 11.5108
45 4BMO FMN 0.0005647 0.47819 12.069
46 5FA6 FAD 0.003701 0.47772 12.6437
47 5FA6 FMN 0.003701 0.47772 12.6437
48 5FA6 NAP 0.003797 0.47772 12.6437
49 3FJO FMN 0.0004236 0.4746 12.6437
50 16PK BIS 0.03959 0.40414 12.6437
51 1QO8 FAD 0.0458 0.40167 12.6437
52 4H2D FMN 0.001081 0.45328 12.7273
53 1RHC F42 ACN 0.02409 0.40408 13.2184
54 2DPM SAM 0.0152 0.40426 13.7931
55 5NUL FMN 0.00003513 0.52063 14.4928
56 1FDJ 2FP 0.009293 0.40095 14.9425
57 4QED NAP 0.02885 0.40017 16.6667
58 2XOD FMN 0.0002775 0.48328 16.8067
59 1RYI FAD 0.02735 0.41246 17.2414
60 1ZBQ NAD 0.03134 0.40065 17.2414
61 4C0X FMN 0.0000004736 0.62958 17.8161
62 4C0X AQN 0.0000007056 0.62958 17.8161
63 1T5B FMN 0.0000003217 0.61903 18.3908
64 2B3D FAD 0.0001274 0.50764 22.4138
65 3JSX FAD 0.000002374 0.58625 23.5632
66 3JSX CC2 0.00005219 0.57818 23.5632
67 3S2Y FMN 0.0001615 0.48713 24.7126
68 4R81 FMN 0.0000001066 0.64474 25.8621
69 1BVY FMN 0.0001359 0.50015 25.8621
70 4PTZ FMN 0.0000001266 0.63477 27.2251
71 2OHH FMN 0.00004744 0.52412 27.5862
72 1AG9 FMN 0.0001197 0.4982 28.1609
73 4LTN NAI 0.000001142 0.60143 29.3103
74 4LTN FMN 0.0000008785 0.60143 29.3103
75 1QRD FAD 0.0000231 0.54127 29.3103
76 2OYS FMN 0.00000001471 0.68862 29.8851
77 3SVL FMN 0.00001151 0.54327 29.8851
78 1T0I FMN 0.0000004695 0.61131 33.3333
Pocket No.: 2; Query (leader) PDB : 3GFS; 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: 3gfs.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3GFS; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 3gfs.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3GFS; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3gfs.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3GFS; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3gfs.bio3) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3GFS; Ligand: FMN; Similar sites found: 21
This union binding pocket(no: 6) in the query (biounit: 3gfs.bio3) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4DSU BZI 0.0191 0.40319 1.14943
2 3N0S ACO 0.0291 0.4031 1.14943
3 1AXD GGL CYW GLY 0.02223 0.40012 3.44828
4 2PHU MAN MAN 0.01447 0.40936 3.96825
5 4XFR CIT 0.006686 0.42706 4.5977
6 5E5U MLI 0.01728 0.41697 4.5977
7 1M7G ADP 0.01626 0.4064 4.5977
8 1M7G ADX 0.02168 0.40287 4.5977
9 3HQP OXL 0.009077 0.42164 5.17241
10 4D0G GTP 0.005924 0.41806 7.24638
11 4PPF FLC 0.00881 0.42621 7.47126
12 5M67 3D1 0.02646 0.41548 7.47126
13 3WYW GSH 0.01868 0.40123 7.47126
14 4JCA CIT 0.008938 0.4211 7.78443
15 4R29 SAM 0.01493 0.4017 9.1954
16 2FKA BEF 0.001646 0.46062 9.30233
17 3JUC PCA 0.01038 0.42019 9.80392
18 2D7C GTP 0.009626 0.41306 10.1796
19 2B8W ALF 5GP 0.01227 0.40655 12.069
20 3KJS DQ1 0.02745 0.40812 12.6437
21 3IID APR 0.01815 0.40411 21.2644
Pocket No.: 7; Query (leader) PDB : 3GFS; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3gfs.bio3) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3GFS; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3gfs.bio3) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3GFS; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 3gfs.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3GFS; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 3gfs.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 3GFS; Ligand: FMN; Similar sites found: 9
This union binding pocket(no: 11) in the query (biounit: 3gfs.bio2) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5FJJ MAN 0.0112 0.45316 2.87356
2 1M5B BN1 0.04914 0.42156 3.44828
3 1ZUI SKM 0.01761 0.40845 5.17241
4 5M67 ADE 0.02758 0.41136 7.47126
5 5M67 NAD 0.0303 0.4093 7.47126
6 2HV8 GTP 0.01221 0.4046 9.88372
7 3AJ6 NGA 0.03227 0.40013 10.3448
8 2BSA FAD 0.003486 0.45714 10.9195
9 2BSA NAP 0.003621 0.45714 10.9195
Pocket No.: 12; Query (leader) PDB : 3GFS; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 3gfs.bio2) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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