Receptor
PDB id Resolution Class Description Source Keywords
1V5Y 1.9 Å EC: 1.5.1.29 BINDING OF COUMARINS TO NAD(P)H:FMN OXIDOREDUCTASE ALIIVIBRIO FISCHERI COUMARIN FMN OXIDOREDUCTASE INHIBITOR
Ref.: BINDING OF COUMARINS TO NAD(P)H:FMN OXIDOREDUCTASE TO BE PUBLISHED
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
4HC A:1455;
B:1201;
Valid;
Valid;
none;
none;
submit data
162.142 C9 H6 O3 c1ccc...
FMN A:1454;
B:454;
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
1V5Y 1.9 Å EC: 1.5.1.29 BINDING OF COUMARINS TO NAD(P)H:FMN OXIDOREDUCTASE ALIIVIBRIO FISCHERI COUMARIN FMN OXIDOREDUCTASE INHIBITOR
Ref.: BINDING OF COUMARINS TO NAD(P)H:FMN OXIDOREDUCTASE TO BE PUBLISHED
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1V5Z - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1V5Y - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1VFR - 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 3 families.
1 1V5Z - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1V5Y - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1VFR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1V5Z - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 1V5Y - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 1VFR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1OO6 - SN2 C11 H12 Cl2 N4 O5 c1c(c(cc(c....
5 1OO5 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
6 1YLU - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 1ICU - NIO C6 H5 N O2 c1cc(cnc1)....
8 1DS7 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 1ICR - NIO C6 H5 N O2 c1cc(cnc1)....
10 1IDT - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 1YKI - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 1OON - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 1YLR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 1OOQ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 1KQB Ki = 0.1 mM BEZ C7 H6 O2 c1ccc(cc1)....
16 1KQD - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
17 1KQC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 1NEC - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: 4HC; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 4HC 1 1
2 0FO 0.44 0.862069
Ligand no: 2; 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 : 1V5Y; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1v5y.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1V5Y; Ligand: FMN; Similar sites found: 24
This union binding pocket(no: 2) in the query (biounit: 1v5y.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1R1Q ACE ARG GLU PTR VAL ASN VAL 0.04323 0.40055 None
2 1H8P PC 0.04116 0.40206 3.66972
3 4FMS BDP 0.03724 0.40063 4.14747
4 5J6Y BGC 0.04005 0.40812 4.78723
5 5J6Y GLC 0.04005 0.40812 4.78723
6 1F5V FMN 0.000001863 0.56888 5.52995
7 5MRH Q9Z 0.02216 0.40838 5.99078
8 5LFV SIA GAL NAG 0.03483 0.4039 6.91244
9 1RL4 BRR 0.01057 0.42485 7.97872
10 4ZGR NGA GAL 0.04994 0.40023 8.29493
11 4TTB FMN 0.000004856 0.47449 14.2857
12 2ISJ FMN 0.000203 0.44492 14.2857
13 5J6C FMN 0.0000006869 0.59533 14.9254
14 5J62 FMN 0.000003578 0.56286 17.5115
15 1ZCH FMN 0.001138 0.4087 17.9724
16 2WZV FMN 0.000001629 0.5536 19.8157
17 5HDJ FMN 0.0000003474 0.59408 23.5023
18 4EO3 FMN 0.00000009599 0.55821 35.4839
19 4QLX KTC 0.0000003382 0.50753 40.553
20 4QLX FMN 0.00009935 0.46954 40.553
21 1NOX FMN 0.0001957 0.43044 43.9024
22 3QDL FMN 0.0000000001917 0.7168 44.2857
23 1ICV FMN 0.0000000000006655 0.83081 48.3871
24 1ICV NIO 0.00000001286 0.79778 48.3871
Pocket No.: 3; Query (leader) PDB : 1V5Y; Ligand: 4HC; Similar sites found: 20
This union binding pocket(no: 3) in the query (biounit: 1v5y.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4FMS BDP 0.03511 0.40063 4.14747
2 5J6Y BGC 0.03802 0.40812 4.78723
3 5J6Y GLC 0.03802 0.40812 4.78723
4 1F5V FMN 0.000001654 0.56888 5.52995
5 5MRH Q9Z 0.0208 0.40838 5.99078
6 5LFV SIA GAL NAG 0.03305 0.4039 6.91244
7 4ZGR NGA GAL 0.04731 0.40023 8.29493
8 4TTB FMN 0.00000434 0.4837 14.2857
9 2ISJ FMN 0.0001858 0.45242 14.2857
10 5J6C FMN 0.0000006081 0.59533 14.9254
11 5J62 FMN 0.000003193 0.56286 17.5115
12 2WZV FMN 0.000001097 0.5661 19.8157
13 5HDJ FMN 0.0000002935 0.59479 23.5023
14 4EO3 FMN 0.00000008348 0.57008 35.4839
15 4QLX KTC 0.0000002293 0.50753 40.553
16 4QLX FMN 0.0002885 0.4491 40.553
17 1NOX FMN 0.0001774 0.4381 43.9024
18 3QDL FMN 0.0000000001609 0.7168 44.2857
19 1ICV FMN 0.0000000000005446 0.83081 48.3871
20 1ICV NIO 0.00000001167 0.79778 48.3871
Pocket No.: 4; Query (leader) PDB : 1V5Y; Ligand: 4HC; 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: 1v5y.bio1) has 25 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Feedback