Receptor
PDB id Resolution Class Description Source Keywords
4hnb 2.34 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF RHODOBACTER SPHAEROIDES LOV PROTEIN RHODOBACTER SPHAEROIDES LOV PAS HTH SIGNALING SIGNALING PROTEIN
Ref.: LIGHT-INDUCED SUBUNIT DISSOCIATION BY A LIGHT-OXYGE DOMAIN PHOTORECEPTOR FROM RHODOBACTER SPHAEROIDES. BIOCHEMISTRY V. 52 378 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:201;
 Valid;
 none;
 submit data
456.344 C17 H21 N4 O9 P Cc1cc...
FNR B:201;
 Valid;
 none;
 submit data
458.36 C17 H23 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HIA 1.95 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF RHODOBACTER SPHAEROIDES LOV PROTEIN RHODOBACTER SPHAEROIDES LOV PAS HTH SIGNALING PROTEIN
Ref.: LIGHT-INDUCED SUBUNIT DISSOCIATION BY A LIGHT-OXYGE DOMAIN PHOTORECEPTOR FROM RHODOBACTER SPHAEROIDES. BIOCHEMISTRY V. 52 378 2013
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4HJ6 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4HIA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 4HNB - FNR C17 H23 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 1331 families.
1 4HJ6 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4HIA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 4HNB - FNR C17 H23 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 1144 families.
1 4HJ6 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 4HIA - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 4HNB - FNR C17 H23 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
Ligand no: 2; Ligand: FNR; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 FNR 1 1
2 FDA 0.532258 0.892857
3 4LS 0.525773 0.961538
4 9OU 0.5 0.986842
5 9OC 0.485714 0.974026
6 4LU 0.480769 0.903614
7 HJN 0.472222 0.914634
8 FMN 0.444444 0.909091
9 9O9 0.435644 0.923077
10 4MJ 0.418033 0.914634
11 5DD 0.417476 0.884615
12 VNR 0.4 0.847059
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
Ligand no: 2; Ligand: FNR; Similar ligands found: 5
No: Ligand Similarity coefficient
1 RBF 0.9203
2 7O6 0.8955
3 4X4 0.8836
4 E2U 0.8629
5 E2X 0.8628
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HIA; Ligand: FMN; Similar sites found with APoc: 40
This union binding pocket(no: 1) in the query (biounit: 4hia.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 2WKQ FMN 30.6818
2 3P7N FMN 31.8182
3 3P7N FMN 31.8182
4 6GBV FMN 38.3562
5 4GCZ FMN 40.3409
6 4GCZ FMN 40.3409
7 2Z6C FMN 41.0853
8 2Z6C FMN 41.0853
9 2Z6D FMN 42.3077
10 2Z6D FMN 42.3077
11 6RHF FMN 44.2478
12 6RHF FMN 44.2478
13 6QQH FMN 45.3125
14 4WUJ FMN 45.5782
15 4WUJ FMN 45.5782
16 4WUJ FMN 45.5782
17 4WUJ FMN 45.5782
18 4WUJ FMN 45.5782
19 4WUJ FMN 45.5782
20 4WUJ FMN 45.5782
21 4WUJ FMN 45.5782
22 3T50 FMN 46.875
23 3T50 FMN 46.875
24 3T50 FMN 46.875
25 3T50 FMN 46.875
26 2PR5 FMN 46.9697
27 2PR5 FMN 46.9697
28 2PR5 FMN 46.9697
29 2PR5 FMN 46.9697
30 4R38 RBF 47.8571
31 4R38 RBF 47.8571
32 4R38 RBF 47.8571
33 4R38 RBF 47.8571
34 4R38 RBF 47.8571
35 4R38 RBF 47.8571
36 4R38 RBF 47.8571
37 4R38 RBF 47.8571
38 4EES FMN 49.5652
39 6GPV LUM 49.5652
40 6GPV FMN 49.5652
Pocket No.: 2; Query (leader) PDB : 4HIA; Ligand: FMN; Similar sites found with APoc: 40
This union binding pocket(no: 2) in the query (biounit: 4hia.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 2WKQ FMN 30.6818
2 3P7N FMN 31.8182
3 3P7N FMN 31.8182
4 6GBV FMN 38.3562
5 4GCZ FMN 40.3409
6 4GCZ FMN 40.3409
7 2Z6C FMN 41.0853
8 2Z6C FMN 41.0853
9 2Z6D FMN 42.3077
10 2Z6D FMN 42.3077
11 6RHF FMN 44.2478
12 6RHF FMN 44.2478
13 6QQH FMN 45.3125
14 4WUJ FMN 45.5782
15 4WUJ FMN 45.5782
16 4WUJ FMN 45.5782
17 4WUJ FMN 45.5782
18 4WUJ FMN 45.5782
19 4WUJ FMN 45.5782
20 4WUJ FMN 45.5782
21 4WUJ FMN 45.5782
22 3T50 FMN 46.875
23 3T50 FMN 46.875
24 3T50 FMN 46.875
25 3T50 FMN 46.875
26 2PR5 FMN 46.9697
27 2PR5 FMN 46.9697
28 2PR5 FMN 46.9697
29 2PR5 FMN 46.9697
30 4R38 RBF 47.8571
31 4R38 RBF 47.8571
32 4R38 RBF 47.8571
33 4R38 RBF 47.8571
34 4R38 RBF 47.8571
35 4R38 RBF 47.8571
36 4R38 RBF 47.8571
37 4R38 RBF 47.8571
38 4EES FMN 49.5652
39 6GPV FMN 49.5652
40 6GPV LUM 49.5652
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