Receptor
PDB id Resolution Class Description Source Keywords
1XT6 1.8 Å NON-ENZYME: TRANSPORT S35C FLAVODOXIN MUTANT IN THE SEMIQUINONE STATE DESULFOVIBRIO VULGARIS SUBSP. VULGARISORGANISM_TAXID: 882 PROTEIN FLAVODOXIN MUTANT S35C ELECTRON TRANSPORT
Ref.: STRUCTURE OF S35C FLAVODOXIN MUTANT FROM DESULFOVIB VULGARIS IN THE SEMIQUINONE STATE. ACTA CRYSTALLOGR.,SECT.D V. 61 481 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:149;
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
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 (29)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 232 families.
1 5YOG - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1C7E Kd = 505 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1WSB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 3FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 5YOB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 1J9E - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 1BU5 - RBF C17 H20 N4 O6 Cc1cc2c(cc....
8 1AKR Kd = 0.82 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 1AKW Kd = 2.6 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 5YOE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 1C7F Kd = 0.3 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 1XT6 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 1XYV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 1AKQ Kd = 0.79 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 1WSW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 1AZL Kd = 2.4 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 5YOC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 1AKU Kd = 746 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 2FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 5FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 1AKV Kd = 0.0026 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 1J8Q - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
23 1XYY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
24 1FX1 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
25 1J9G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
26 1AKT Kd = 3.2 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
27 1I1O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
28 1F4P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
29 4FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 197 families.
1 5YOG - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1C7E Kd = 505 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1WSB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 3FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 5YOB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 1J9E - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 1BU5 - RBF C17 H20 N4 O6 Cc1cc2c(cc....
8 1AKR Kd = 0.82 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 1AKW Kd = 2.6 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 5YOE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 1C7F Kd = 0.3 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 1XT6 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 1XYV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 1AKQ Kd = 0.79 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (52)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 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 5YOG - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1C7E Kd = 505 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 1WSB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 3FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 5YOB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 1J9E - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 1BU5 - RBF C17 H20 N4 O6 Cc1cc2c(cc....
10 1AKR Kd = 0.82 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 1AKW Kd = 2.6 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 5YOE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 1C7F Kd = 0.3 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 1XT6 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 1XYV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 1AKQ Kd = 0.79 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 1WSW - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 1AZL Kd = 2.4 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 5YOC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 1AKU Kd = 746 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 2FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 5FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
23 1AKV Kd = 0.0026 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
24 1J8Q - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
25 1XYY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
26 1FX1 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
27 1J9G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
28 1AKT Kd = 3.2 nM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
29 1I1O - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
30 1F4P - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
31 4FX2 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
32 6FT1 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
33 6FSG - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
34 6FSI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
35 3NLL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
36 2FAX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
37 5NUL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
38 2FLV - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
39 4NUL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
40 1FVX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
41 2FVX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
42 1FLN - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
43 6NUL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
44 2FDX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
45 5NLL - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
46 2FOX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
47 1FLD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
48 1FLA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
49 6GAQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50 4HEQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
51 3F6R - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
52 3F6S - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FMN; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 9O9 0.574468 0.934211
4 RS3 0.571429 0.831169
5 FAD 0.543307 0.876543
6 FAS 0.543307 0.876543
7 FAE 0.539062 0.865854
8 UBG 0.534351 0.888889
9 5DD 0.475248 0.972603
10 LFN 0.475 0.643836
11 C3F 0.473684 0.74359
12 CF4 0.463918 0.734177
13 FAY 0.446043 0.864198
14 FNR 0.444444 0.909091
15 RFL 0.442857 0.845238
16 4LS 0.411215 0.875
17 1VY 0.406593 0.769231
18 DLZ 0.404494 0.782051
Similar Ligands (3D)
Ligand no: 1; Ligand: FMN; Similar ligands found: 10
No: Ligand Similarity coefficient
1 7O6 0.9670
2 4X4 0.8996
3 4LU 0.8884
4 E2U 0.8865
5 HDF 0.8834
6 AFQ 0.8817
7 E2X 0.8805
8 E89 0.8698
9 1WJ 0.8673
10 FZZ 0.8606
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1AKV; Ligand: FMN; Similar sites found with APoc: 2
This union binding pocket(no: 1) in the query (biounit: 1akv.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
1 2WC1 FMN 36.7347
2 5VEG FMN 39.4558
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