Receptor
PDB id Resolution Class Description Source Keywords
2YIZ 1.7 Å NON-ENZYME: OTHER X-RAY STRUCTURE OF MYCOBACTERIUM TUBERCULOSIS DODECIN MYCOBACTERIUM TUBERCULOSIS FLAVOPROTEIN FLAVIN BINDING PROTEIN PROTEIN-ENGINEERING PSTORAGE PROTEIN
Ref.: CHEMICAL ENGINEERING OF MYCOBACTERIUM TUBERCULOSIS HYBRIDS. CHEM.COMMUN.(CAMB.) V. 47 11071 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL B:1073;
C:1072;
Invalid;
Invalid;
none;
none;
submit data
35.453 Cl [Cl-]
COA A:1069;
B:1069;
C:1069;
D:1069;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
767.534 C21 H36 N7 O16 P3 S CC(C)...
FMN A:1070;
B:1070;
C:1070;
D:1070;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
GOL A:1071;
A:1072;
A:1073;
B:1071;
B:1072;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
TRS C:1071;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2YJ0 2.4 Å NON-ENZYME: OTHER X-RAY STRUCTURE OF CHEMICALLY ENGINEERED MYCOBACTERIUM TUBERCULOSIS DODECIN MYCOBACTERIUM TUBERCULOSIS FLAVOPROTEIN FLAVIN BINDING PROTEIN PROTEIN-ENGINEERING PSTORAGE PROTEIN DODECIN HYBRID
Ref.: CHEMICAL ENGINEERING OF MYCOBACTERIUM TUBERCULOSIS HYBRIDS. CHEM.COMMUN.(CAMB.) V. 47 11071 2011
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 2YJ0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2YIZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 2YJ0 - COA C21 H36 N7 O16 P3 S CC(C)(CO[P....
2 2YIZ - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
3 2V21 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 2UX9 - 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 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: FMN; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2YJ0; Ligand: COA; 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: 2yj0.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2YJ0; Ligand: COA; 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: 2yj0.bio1) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2YJ0; Ligand: 420; 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: 2yj0.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 2YJ0; Ligand: 420; 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: 2yj0.bio1) has 43 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 2YJ0; Ligand: FMN; 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: 2yj0.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 2YJ0; Ligand: FMN; 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: 2yj0.bio1) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 2YJ0; Ligand: COA; 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: 2yj0.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 2YJ0; Ligand: COA; 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: 2yj0.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 2YJ0; Ligand: FMN; 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: 2yj0.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 2YJ0; Ligand: FMN; 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: 2yj0.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 11; Query (leader) PDB : 2YJ0; Ligand: COA; 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: 2yj0.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 12; Query (leader) PDB : 2YJ0; Ligand: COA; 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: 2yj0.bio1) has 41 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 13; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 13) in the query (biounit: 2yj0.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 14; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 14) in the query (biounit: 2yj0.bio1) has 28 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 15; Query (leader) PDB : 2YJ0; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 15) in the query (biounit: 2yj0.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 16; Query (leader) PDB : 2YJ0; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 16) in the query (biounit: 2yj0.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 17; Query (leader) PDB : 2YJ0; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 17) in the query (biounit: 2yj0.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 18; Query (leader) PDB : 2YJ0; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 18) in the query (biounit: 2yj0.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 19; Query (leader) PDB : 2YJ0; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 19) in the query (biounit: 2yj0.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 20; Query (leader) PDB : 2YJ0; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 20) in the query (biounit: 2yj0.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 21; Query (leader) PDB : 2YJ0; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 21) in the query (biounit: 2yj0.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 22; Query (leader) PDB : 2YJ0; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 22) in the query (biounit: 2yj0.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 23; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 23) in the query (biounit: 2yj0.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 24; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 24) in the query (biounit: 2yj0.bio1) has 30 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 25; Query (leader) PDB : 2YJ0; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 25) in the query (biounit: 2yj0.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 26; Query (leader) PDB : 2YJ0; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 26) in the query (biounit: 2yj0.bio1) has 40 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 27; Query (leader) PDB : 2YJ0; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 27) in the query (biounit: 2yj0.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 28; Query (leader) PDB : 2YJ0; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 28) in the query (biounit: 2yj0.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 29; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 29) in the query (biounit: 2yj0.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 30; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 30) in the query (biounit: 2yj0.bio1) has 34 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 31; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 31) in the query (biounit: 2yj0.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 32; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 32) in the query (biounit: 2yj0.bio1) has 54 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 33; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 33) in the query (biounit: 2yj0.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 34; Query (leader) PDB : 2YJ0; Ligand: 420; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 34) in the query (biounit: 2yj0.bio1) has 55 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 35; Query (leader) PDB : 2YJ0; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 35) in the query (biounit: 2yj0.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 36; Query (leader) PDB : 2YJ0; Ligand: COA; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 36) in the query (biounit: 2yj0.bio1) has 32 residues
No: Leader PDB Ligand Sequence Similarity
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