Receptor
PDB id Resolution Class Description Source Keywords
2CC8 1.9 Å NON-ENZYME: OTHER COMPLEXES OF DODECIN WITH FLAVIN AND FLAVIN-LIKE LIGANDS HALOBACTERIUM SALINARUM FLAVOPROTEIN FLAVIN FLAVIN-LIKE LIGANDS
Ref.: DODECINS: A FAMILY OF LUMICHROME BINDING PROTEINS. J.MOL.BIOL. V. 357 842 2006
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:104;
Invalid;
none;
submit data
35.453 Cl [Cl-]
MG A:102;
A:1066;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
NA A:103;
Invalid;
none;
submit data
22.99 Na [Na+]
RBF A:1067;
Valid;
none;
Kd = 35.76 nM
376.364 C17 H20 N4 O6 Cc1cc...
SO4 A:1068;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2CC6 1.27 Å NON-ENZYME: OTHER COMPLEXES OF DODECIN WITH FLAVIN AND FLAVIN-LIKE LIGANDS HALOBACTERIUM SALINARUM FLAVOPROTEIN FLAVIN FLAVIN-LIKE LIGANDS
Ref.: DODECINS: A FAMILY OF LUMICHROME BINDING PROTEINS. J.MOL.BIOL. V. 357 842 2006
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 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....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 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 1144 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 (2D)
Ligand no: 1; Ligand: RBF; Similar ligands found: 16
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 FAS 0.460938 0.790123
10 FAD 0.460938 0.790123
11 FAE 0.457364 0.780488
12 UBG 0.443609 0.780488
13 RLP 0.438202 0.833333
14 HDF 0.423913 0.871429
15 FO1 0.423913 0.871429
16 9O9 0.40404 0.818182
Similar Ligands (3D)
Ligand no: 1; Ligand: RBF; Similar ligands found: 36
No: Ligand Similarity coefficient
1 FNR 0.9203
2 E2X 0.9078
3 5UU 0.9037
4 E2L 0.9035
5 E2F 0.9010
6 5DD 0.8959
7 5UV 0.8939
8 RDL 0.8932
9 GDW 0.8928
10 5UX 0.8928
11 1WK 0.8924
12 NE8 0.8911
13 C1L 0.8901
14 E2R 0.8854
15 9HJ 0.8814
16 AFQ 0.8785
17 2Q8 0.8780
18 3NG 0.8743
19 CQO 0.8734
20 NEZ 0.8714
21 FEF 0.8713
22 6FV 0.8707
23 O74 0.8690
24 7L6 0.8676
25 AEK 0.8642
26 74U 0.8634
27 FQW 0.8628
28 CRM 0.8617
29 AAQ 0.8607
30 8OW 0.8606
31 7AA 0.8603
32 Z80 0.8598
33 6FQ 0.8585
34 4X4 0.8569
35 7CK 0.8560
36 CRZ 0.8544
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2CC6; Ligand: LUM; 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: 2cc6.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2CC6; Ligand: LUM; 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: 2cc6.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2CC6; Ligand: LUM; 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: 2cc6.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2CC6; Ligand: LUM; 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: 2cc6.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2CC6; Ligand: LUM; 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: 2cc6.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2CC6; Ligand: LUM; 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: 2cc6.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2CC6; Ligand: LUM; 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: 2cc6.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2CC6; Ligand: LUM; 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: 2cc6.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2CC6; Ligand: LUM; 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: 2cc6.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 2CC6; Ligand: LUM; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 10) in the query (biounit: 2cc6.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 2CC6; Ligand: LUM; 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: 2cc6.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 2CC6; Ligand: LUM; 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: 2cc6.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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