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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 1443 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 1205 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 (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 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 2YIZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 4B2H - C3F C16 H17 N5 O4 Cc1cc2c(cc....
14 4B2J - RBF C17 H20 N4 O6 Cc1cc2c(cc....
15 4B2M - RBF C17 H20 N4 O6 Cc1cc2c(cc....
16 4B2K - RBF C17 H20 N4 O6 Cc1cc2c(cc....
17 2V21 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 2UX9 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RBF; Similar ligands found: 14
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 FO1 0.423913 0.871429
14 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 with APoc: 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 Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4B2H; Ligand: C3F; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4b2h.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4B2H; Ligand: C3F; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4b2h.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4B2H; Ligand: C3F; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4b2h.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 4B2H; Ligand: C3F; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 4b2h.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 4B2H; Ligand: C3F; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 4b2h.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 4B2H; Ligand: C3F; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 4b2h.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 4B2H; Ligand: C3F; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 4b2h.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 4B2H; Ligand: C3F; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 9) in the query (biounit: 4b2h.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 4B2H; Ligand: C3F; Similar sites found with APoc: 18
This union binding pocket(no: 10) in the query (biounit: 4b2h.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
1 4PO2 ASN ARG LEU LEU LEU THR GLY None
2 1RZX ACE VAL LYS GLU SER LEU VAL None
3 2D3Y DU None
4 2YIP YIO None
5 2VGD XYP XYP XYP FX3 None
6 6BJO DUY 1.35135
7 1L6O SER LEU LYS LEU MET THR THR VAL 4.05405
8 1PZO CBT 4.05405
9 1S4M LUM 4.05405
10 5OCG GNP 5.40541
11 3A5Y KAA 8.10811
12 5T63 ALA ALA ALA ALA 9.45946
13 5NMX NAP 9.45946
14 3A5Z KAA 10.8108
15 4U31 MVP 12.1622
16 4B0H DUR 13.5135
17 1Q3P GLU ALA GLN THR ARG LEU 24.3243
18 4C2C ALA VAL PRO ALA 31.0811
Pocket No.: 11; Query (leader) PDB : 4B2H; Ligand: C3F; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 11) in the query (biounit: 4b2h.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 4B2H; Ligand: C3F; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 12) in the query (biounit: 4b2h.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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