Receptor
PDB id Resolution Class Description Source Keywords
4B2M 2 Å NON-ENZYME: OTHER COMPLEXES OF DODECIN WITH FLAVIN AND FLAVIN-LIKE LIGANDS HALOBACTERIUM SALINARUM FLAVOPROTEIN INCORPORATION OF ARTIFICIAL (NON-CANONICAL) AMACIDS PROTEIN REACTION CONTROL
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
MG A:101;
A:102;
Part of Protein;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
SO4 A:300;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
CL A:104;
Invalid;
none;
submit data
35.453 Cl [Cl-]
RBF A:1067;
Valid;
none;
submit data
376.364 C17 H20 N4 O6 Cc1cc...
NA A:103;
Invalid;
none;
submit data
22.99 Na [Na+]
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: RBF; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 RBF 1 1
2 FMN 0.75641 0.876712
3 RS3 0.74026 0.942029
4 DLZ 0.546667 0.885714
5 1VY 0.525641 0.871429
6 C3F 0.523256 0.816901
7 LFN 0.513889 0.712121
8 CF4 0.511364 0.805556
9 FAD 0.460938 0.790123
10 FAS 0.460938 0.790123
11 FAE 0.457364 0.780488
12 RLP 0.438202 0.833333
13 DAL FAD PER 0.42446 0.771084
14 FO1 0.423913 0.871429
15 HDF 0.423913 0.871429
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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