Receptor
PDB id Resolution Class Description Source Keywords
5MBD 2.25 Å EC: 7.-.-.- STRUCTURE OF A BACTERIAL LIGHT-REGULATED ADENYLYL CYLCASE BEGGIATOA SP. PS BLUF ADENYLYL CYCLASE PHOTORECEPTOR OPTOGENETICS LYASE
Ref.: PHOTOACTIVATION MECHANISM OF A BACTERIAL LIGHT-REGU ADENYLYL CYCLASE. J. MOL. BIOL. V. 429 1336 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:402;
B:401;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
FMN A:401;
B:403;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5MBC 1.8 Å EC: 7.-.-.- STRUCTURE OF A BACTERIAL LIGHT-REGULATED ADENYLYL CYLCASE BEGGIATOA SP. PS BLUF ADENYLYL CYCLASE PHOTORECEPTOR OPTOGENETICS LYASE
Ref.: PHOTOACTIVATION MECHANISM OF A BACTERIAL LIGHT-REGU ADENYLYL CYCLASE. J. MOL. BIOL. V. 429 1336 2017
Members (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 5MBC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 5MBJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 5MBD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 5NBY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 5M27 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 5MBK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 5MBH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 5MBE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 5M2A - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 271 families.
1 5MBC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 5MBJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 5MBD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 5NBY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 5M27 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 5MBK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
7 5MBH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 5MBE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 5M2A - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 families.
1 4YUS - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 5MBC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 5MBJ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 5MBD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 5NBY - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 5M27 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 5MBK - ATP C10 H16 N5 O13 P3 c1nc(c2c(n....
8 5MBH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 5MBE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 5M2A - 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 : 5MBC; Ligand: FMN; Similar sites found with APoc: 34
This union binding pocket(no: 1) in the query (biounit: 5mbc.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
1 3GFZ FMN 14.4476
2 3GFZ FMN 14.4476
3 2IYG FMN 37.0968
4 2IYG FMN 37.0968
5 2BYC FMN 37.2263
6 2BYC FMN 37.2263
7 1YRX FMN 40.4959
8 1YRX FMN 40.4959
9 1YRX FMN 40.4959
10 1YRX FMN 40.4959
11 1YRX FMN 40.4959
12 1YRX FMN 40.4959
13 1YRX FMN 40.4959
14 2HFN FMN 41.8301
15 2HFN FMN 41.8301
16 2HFN FMN 41.8301
17 2HFN FMN 41.8301
18 2HFN FMN 41.8301
19 2HFN FMN 41.8301
20 2HFN FMN 41.8301
21 2HFN FMN 41.8301
22 2HFN FMN 41.8301
23 2HFN FMN 41.8301
24 1X0P FAD 44.0559
25 1X0P FAD 44.0559
26 1X0P FAD 44.0559
27 1X0P FAD 44.0559
28 1X0P FAD 44.0559
29 1X0P FAD 44.0559
30 1X0P FAD 44.0559
31 1X0P FAD 44.0559
32 1X0P FAD 44.0559
33 1X0P FAD 44.0559
34 6W6Z FMN 47.4359
Pocket No.: 2; Query (leader) PDB : 5MBC; Ligand: FMN; Similar sites found with APoc: 34
This union binding pocket(no: 2) in the query (biounit: 5mbc.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
1 3GFZ FMN 14.4476
2 3GFZ FMN 14.4476
3 2IYG FMN 37.0968
4 2IYG FMN 37.0968
5 2BYC FMN 37.2263
6 2BYC FMN 37.2263
7 1YRX FMN 40.4959
8 1YRX FMN 40.4959
9 1YRX FMN 40.4959
10 1YRX FMN 40.4959
11 1YRX FMN 40.4959
12 1YRX FMN 40.4959
13 1YRX FMN 40.4959
14 2HFN FMN 41.8301
15 2HFN FMN 41.8301
16 2HFN FMN 41.8301
17 2HFN FMN 41.8301
18 2HFN FMN 41.8301
19 2HFN FMN 41.8301
20 2HFN FMN 41.8301
21 2HFN FMN 41.8301
22 2HFN FMN 41.8301
23 2HFN FMN 41.8301
24 1X0P FAD 44.0559
25 1X0P FAD 44.0559
26 1X0P FAD 44.0559
27 1X0P FAD 44.0559
28 1X0P FAD 44.0559
29 1X0P FAD 44.0559
30 1X0P FAD 44.0559
31 1X0P FAD 44.0559
32 1X0P FAD 44.0559
33 1X0P FAD 44.0559
34 6W6Z FMN 47.4359
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