Receptor
PDB id Resolution Class Description Source Keywords
1AKW 1.75 Å NON-ENZYME: TRANSPORT G61L OXIDIZED FLAVODOXIN MUTANT DESULFOVIBRIO VULGARIS SUBSP. VULGARIS STR. HILDENBOROUGH ELECTRON TRANSPORT ELECTRON TRANSFER FLAVOPROTEIN FMN FLAVODOXIN MUTANT
Ref.: MODULATION OF THE REDOX POTENTIALS OF FMN IN DESULFOVIBRIO VULGARIS FLAVODOXIN: THERMODYNAMIC PROPERTIES AND CRYSTAL STRUCTURES OF GLYCINE-61 MUTANTS. BIOCHEMISTRY V. 37 8405 1998
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:149;
Valid;
none;
Kd = 2.6 nM
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1AKV 2 Å NON-ENZYME: TRANSPORT D95A SEMIQUINONE FLAVODOXIN MUTANT FROM D. VULGARIS DESULFOVIBRIO VULGARIS SUBSP. VULGARIS STR. HILDENBOROUGH ELECTRON TRANSPORT ELECTRON TRANSFER FLAVOPROTEIN FMN FLAVODOXIN MUTANT
Ref.: CRYSTALLOGRAPHIC INVESTIGATION OF THE ROLE OF ASPARTATE 95 IN THE MODULATION OF THE REDOX POTENTIALS OF DESULFOVIBRIO VULGARIS FLAVODOXIN. BIOCHEMISTRY V. 41 10950 2002
Members (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 199 families.
1 1C7E Kd = 505 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1WSB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1J9E - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 1BU5 - RBF C17 H20 N4 O6 Cc1cc2c(cc....
6 1AKR Kd = 0.82 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 1AKW Kd = 2.6 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 1C7F Kd = 0.3 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 1XT6 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 1XYV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 1AKQ Kd = 0.79 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 1WSW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 1AZL Kd = 2.4 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 1AKU Kd = 746 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 2FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 5FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 1AKV Kd = 0.0026 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 1J8Q - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 1XYY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 1FX1 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 1J9G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 1AKT Kd = 3.2 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
23 1I1O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
24 1F4P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
25 4FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (25)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 166 families.
1 1C7E Kd = 505 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1WSB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 3FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1J9E - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 1BU5 - RBF C17 H20 N4 O6 Cc1cc2c(cc....
6 1AKR Kd = 0.82 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 1AKW Kd = 2.6 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 1C7F Kd = 0.3 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 1XT6 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 1XYV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 1AKQ Kd = 0.79 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 1WSW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 1AZL Kd = 2.4 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 1AKU Kd = 746 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 2FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 5FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 1AKV Kd = 0.0026 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 1J8Q - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 1XYY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 1FX1 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 1J9G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 1AKT Kd = 3.2 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
23 1I1O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
24 1F4P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
25 4FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (46)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 177 families.
1 3KAQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3KAP Kd = 0.1 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 5ULL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 4NLL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 3NLL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 2FAX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 5NUL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 2FLV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 4NUL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 1FVX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 2FVX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 1FLN - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 6NUL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 2FDX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 5NLL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 2FOX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 1FLD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 1FLA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 1C7E Kd = 505 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 1WSB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 3FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 1J9E - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
23 1BU5 - RBF C17 H20 N4 O6 Cc1cc2c(cc....
24 1AKR Kd = 0.82 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
25 1AKW Kd = 2.6 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
26 1C7F Kd = 0.3 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
27 1XT6 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
28 1XYV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
29 1AKQ Kd = 0.79 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
30 1WSW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
31 1AZL Kd = 2.4 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
32 1AKU Kd = 746 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
33 2FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
34 5FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
35 1AKV Kd = 0.0026 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
36 1J8Q - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
37 1XYY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
38 1FX1 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
39 1J9G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
40 1AKT Kd = 3.2 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
41 1I1O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
42 1F4P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
43 4FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
44 4HEQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
45 3F6R - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
46 3F6S - 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 : 1AKV; Ligand: FMN; Similar sites found: 72
This union binding pocket(no: 1) in the query (biounit: 1akv.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1G8S MET 0.001996 0.46885 None
2 1PTR PRB 0.01655 0.42126 None
3 4WZ6 ATP 0.02012 0.41463 None
4 3RGQ 5P5 0.02082 0.41185 None
5 4CUB GAL NAG 0.0124 0.43016 2.04082
6 4G86 BNT 0.04255 0.40368 2.04082
7 4C0X AQN 0.0006757 0.44739 2.72109
8 4C0X FMN 0.0005111 0.44625 2.72109
9 1PVS 7HP 0.005521 0.4476 3.40136
10 4LTN NAI 0.0002788 0.44703 3.40136
11 4LTN FMN 0.0001912 0.44378 3.40136
12 2CBZ ATP 0.03247 0.40812 3.40136
13 5MRH Q9Z 0.0225 0.40517 3.40136
14 2J5V PCA 0.04908 0.40282 3.40136
15 1X9I G6Q 0.005046 0.42892 4.08163
16 4O48 ASP 0.0189 0.41634 4.08163
17 1GOJ ADP 0.02439 0.40667 4.08163
18 3L6C MLI 0.0357 0.40084 4.08163
19 2Q9U FMN 0.00002449 0.51508 4.7619
20 4PTZ FMN 0.0001132 0.49101 4.7619
21 3GFS FMN 0.0002787 0.48935 4.7619
22 2O2C G6Q 0.00222 0.43713 4.7619
23 1L5Y BEF 0.03257 0.40703 4.7619
24 2GDJ ANP 0.02127 0.40246 4.7619
25 4JBL MET 0.03095 0.4021 4.7619
26 4X1B MLI 0.01424 0.43277 5.44218
27 4LO2 GAL BGC 0.008102 0.42984 5.44218
28 5A2Z GTP 0.02793 0.40038 5.44218
29 4OWK NGA 0.002937 0.44616 5.7971
30 2Z9C FMN 0.00009126 0.45563 6.80272
31 2VDF OCT 0.003973 0.4321 6.80272
32 3B9Q MLI 0.03568 0.41052 6.80272
33 3NHB ADP 0.0255 0.40905 6.80272
34 2NCD ADP 0.03432 0.40136 6.80272
35 4BMO FMN 0.00000001299 0.6329 7.56302
36 2XOD FMN 0.000000003441 0.62381 7.56302
37 4PPF FLC 0.001781 0.47161 8.16327
38 1T5B FMN 0.0002017 0.43693 8.16327
39 2W58 ADP 0.03383 0.40561 8.16327
40 2POC BG6 0.009395 0.41202 8.17439
41 1E5D FMN 0.00001477 0.50337 8.84354
42 1WQ1 AF3 0.02608 0.40493 9.52381
43 2AWN ADP 0.02075 0.40833 10.2041
44 5E5U MLI 0.00263 0.41978 10.8844
45 1KC7 PPR 0.01654 0.41547 10.8844
46 2XBL M7P 0.009377 0.40837 10.8844
47 4N65 FMN 0.001667 0.4281 11.5646
48 4N65 AQN 0.001543 0.42487 11.5646
49 3LRE ADP 0.01945 0.41572 11.5646
50 3N9R TD3 0.02383 0.40001 11.5646
51 2F5X ASP 0.01211 0.42341 12.2449
52 4N82 FMN 0.0000000009137 0.62418 13.6054
53 1KOJ PAN 0.002073 0.40493 14.966
54 4KCT FDP 0.001025 0.46219 19.0476
55 2OHH FMN 0.000003525 0.53409 22.449
56 1RLJ FMN 0.000000004435 0.59899 24.4604
57 1TLL FMN 0.00000003936 0.60775 24.4898
58 4IVN BMX 0.008346 0.40715 24.4898
59 3N39 FMN 0.0000001799 0.58099 25.1701
60 1B74 DGN 0.02979 0.40616 27.2109
61 4H2D FMN 0.00000004173 0.63667 32.6531
62 2WC1 FMN 0.0000000005173 0.7204 36.7347
63 3FJO FMN 0.000000009399 0.60897 36.7347
64 1BVY FMN 0.00000003361 0.59555 38.7755
65 5GXU FMN 0.0000000379 0.57969 40.8163
66 5LJI FMN 0.000000000002658 0.84625 44.2177
67 5K9B FMN 0.0000000009721 0.70837 44.2177
68 5FA6 FMN 0.0000008778 0.6166 45.5782
69 5FA6 FAD 0.0000008778 0.6166 45.5782
70 5FA6 NAP 0.0000009178 0.6166 45.5782
71 1B1C FMN 0.00000003606 0.63945 46.9388
72 4OXX FMN 0.000000008875 0.66619 48.9796
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