Receptor
PDB id Resolution Class Description Source Keywords
4B2H 1.6 Å NON-ENZYME: OTHER COMPLEXES OF DODECIN WITH FLAVIN AND FLAVIN-LIKE LIGANDS HALOBACTERIUM SALINARUM FLAVOPROTEIN BIOTECHNOLOGICAL APPLICATION OF DODECIN BINDINPROPERTIES FLAVIN-DNA LIGAND HYBRID
Ref.: THE FLAVOPROTEIN DODECIN AS A REDOX PROBE FOR ELECT TRANSFER THROUGH DNA. ANGEW.CHEM.INT.ED.ENGL. V. 52 4950 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
C3F A:103;
Valid;
none;
submit data
343.337 C16 H17 N5 O4 Cc1cc...
SO4 A:102;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
NA A:104;
A:101;
Invalid;
Invalid;
none;
none;
submit data
22.99 Na [Na+]
MG A:105;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
CL A:106;
Invalid;
none;
submit data
35.453 Cl [Cl-]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4B2H 1.6 Å NON-ENZYME: OTHER COMPLEXES OF DODECIN WITH FLAVIN AND FLAVIN-LIKE LIGANDS HALOBACTERIUM SALINARUM FLAVOPROTEIN BIOTECHNOLOGICAL APPLICATION OF DODECIN BINDINPROPERTIES FLAVIN-DNA LIGAND HYBRID
Ref.: THE FLAVOPROTEIN DODECIN AS A REDOX PROBE FOR ELECT TRANSFER THROUGH DNA. ANGEW.CHEM.INT.ED.ENGL. V. 52 4950 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 4B2H - C3F C16 H17 N5 O4 Cc1cc2c(cc....
2 4B2J - RBF C17 H20 N4 O6 Cc1cc2c(cc....
3 4B2M - RBF C17 H20 N4 O6 Cc1cc2c(cc....
4 4B2K - RBF C17 H20 N4 O6 Cc1cc2c(cc....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 2CC7 Kd = 9.88 nM LUM C12 H10 N4 O2 Cc1cc2c(cc....
2 2CCB Kd = 35.76 nM RBF C17 H20 N4 O6 Cc1cc2c(cc....
3 2CCC Kd = 17.57 nM LFN C13 H12 N4 O2 Cc1cc2c(cc....
4 2VX9 - RBF C17 H20 N4 O6 Cc1cc2c(cc....
5 2CIE - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 1MOG - RBF C17 H20 N4 O6 Cc1cc2c(cc....
7 2VKG - CF4 C17 H19 N5 O4 Cc1cc2c(cc....
8 2CJC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 2CC6 Kd = 9.88 nM LUM C12 H10 N4 O2 Cc1cc2c(cc....
10 2CC8 Kd = 35.76 nM RBF C17 H20 N4 O6 Cc1cc2c(cc....
11 2VKF - CF2 C25 H26 N10 O7 Cc1cc2c(cc....
12 4B2H - C3F C16 H17 N5 O4 Cc1cc2c(cc....
13 4B2J - RBF C17 H20 N4 O6 Cc1cc2c(cc....
14 4B2M - RBF C17 H20 N4 O6 Cc1cc2c(cc....
15 4B2K - RBF C17 H20 N4 O6 Cc1cc2c(cc....
50% Homology Family (19)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 2CC7 Kd = 9.88 nM LUM C12 H10 N4 O2 Cc1cc2c(cc....
2 2CCB Kd = 35.76 nM RBF C17 H20 N4 O6 Cc1cc2c(cc....
3 2CCC Kd = 17.57 nM LFN C13 H12 N4 O2 Cc1cc2c(cc....
4 2VX9 - RBF C17 H20 N4 O6 Cc1cc2c(cc....
5 2CIE - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
6 1MOG - RBF C17 H20 N4 O6 Cc1cc2c(cc....
7 2VKG - CF4 C17 H19 N5 O4 Cc1cc2c(cc....
8 2CJC - FAD C27 H33 N9 O15 P2 Cc1cc2c(cc....
9 2CC6 Kd = 9.88 nM LUM C12 H10 N4 O2 Cc1cc2c(cc....
10 2CC8 Kd = 35.76 nM RBF C17 H20 N4 O6 Cc1cc2c(cc....
11 2VKF - CF2 C25 H26 N10 O7 Cc1cc2c(cc....
12 2YJ0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
13 2YIZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
14 4B2H - C3F C16 H17 N5 O4 Cc1cc2c(cc....
15 4B2J - RBF C17 H20 N4 O6 Cc1cc2c(cc....
16 4B2M - RBF C17 H20 N4 O6 Cc1cc2c(cc....
17 4B2K - RBF C17 H20 N4 O6 Cc1cc2c(cc....
18 2V21 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
19 2UX9 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: C3F; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 C3F 1 1
2 CF4 0.863014 0.984615
3 RBF 0.523256 0.816901
4 LFN 0.473684 0.723077
5 FMN 0.473684 0.74359
6 CF2 0.425197 0.765432
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4B2H; Ligand: C3F; 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: 4b2h.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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