Receptor
PDB id Resolution Class Description Source Keywords
3R5W 1.79 Å EC: 1.-.-.- STRUCTURE OF DDN, THE DEAZAFLAVIN-DEPENDENT NITROREDUCTASE F MYCOBACTERIUM TUBERCULOSIS INVOLVED IN BIOREDUCTIVE ACTIVAT8 24, WITH CO-FACTOR F420 MYCOBACTERIUM TUBERCULOSIS PA-824 OPC-67683 NITROIMIDAZOLES SPLIT BARREL-LIKE FOLD; DEAZAFLAVIN-DEPENDENT NITROREDUCTASE F420 OXIDOREDUCTASE
Ref.: STRUCTURE OF DDN, THE DEAZAFLAVIN-DEPENDENT NITRORE FROM MYCOBACTERIUM TUBERCULOSIS INVOLVED IN BIOREDU ACTIVATION OF PA-824. STRUCTURE V. 20 101 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
F42 A:201;
B:201;
C:201;
D:201;
E:201;
K:201;
L:201;
M:201;
N:201;
O:201;
 Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 Kd = 1 uM
773.593 C29 H36 N5 O18 P C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3R5W 1.79 Å EC: 1.-.-.- STRUCTURE OF DDN, THE DEAZAFLAVIN-DEPENDENT NITROREDUCTASE F MYCOBACTERIUM TUBERCULOSIS INVOLVED IN BIOREDUCTIVE ACTIVAT8 24, WITH CO-FACTOR F420 MYCOBACTERIUM TUBERCULOSIS PA-824 OPC-67683 NITROIMIDAZOLES SPLIT BARREL-LIKE FOLD; DEAZAFLAVIN-DEPENDENT NITROREDUCTASE F420 OXIDOREDUCTASE
Ref.: STRUCTURE OF DDN, THE DEAZAFLAVIN-DEPENDENT NITRORE FROM MYCOBACTERIUM TUBERCULOSIS INVOLVED IN BIOREDU ACTIVATION OF PA-824. STRUCTURE V. 20 101 2012
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 383 families.
1 3R5W Kd = 1 uM F42 C29 H36 N5 O18 P C[C@@H](C(....
2 3R5R Kd = 1 uM F42 C29 H36 N5 O18 P C[C@@H](C(....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 337 families.
1 3R5W Kd = 1 uM F42 C29 H36 N5 O18 P C[C@@H](C(....
2 3R5R Kd = 1 uM F42 C29 H36 N5 O18 P C[C@@H](C(....
50% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 225 families.
1 3R5W Kd = 1 uM F42 C29 H36 N5 O18 P C[C@@H](C(....
2 3R5R Kd = 1 uM F42 C29 H36 N5 O18 P C[C@@H](C(....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: F42; Similar ligands found: 6
No: Ligand ECFP6 Tc MDL keys Tc
1 F42 1 1
2 6J4 1 1
3 QMD 0.634146 0.935897
4 HDF 0.508333 0.833333
5 FO1 0.508333 0.833333
6 9O9 0.431818 0.9
Similar Ligands (3D)
Ligand no: 1; Ligand: F42; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3R5W; Ligand: F42; 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: 3r5w.bio10) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3R5W; Ligand: F42; 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: 3r5w.bio5) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3R5W; Ligand: F42; 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: 3r5w.bio7) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3R5W; Ligand: F42; 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: 3r5w.bio9) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3R5W; Ligand: F42; 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: 3r5w.bio2) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3R5W; Ligand: F42; 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: 3r5w.bio4) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3R5W; Ligand: F42; 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: 3r5w.bio6) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3R5W; Ligand: F42; 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: 3r5w.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3R5W; Ligand: F42; 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: 3r5w.bio8) has 20 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 10; Query (leader) PDB : 3R5W; Ligand: F42; 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: 3r5w.bio3) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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