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 280 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 247 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 177 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
Ligand no: 1; Ligand: F42; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 F42 1 1
2 6J4 1 1
3 FO1 0.508333 0.833333
4 HDF 0.508333 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3R5W; Ligand: F42; Similar sites found: 19
This union binding pocket(no: 1) in the query (biounit: 3r5w.bio10) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1EJE FMN 0.00126 0.43217 None
2 4YBN FAD 0.004588 0.42273 None
3 3ZOD HQE 0.004074 0.42219 None
4 3JUC PCA 0.0236 0.4066 None
5 3A3B FMN 0.0009852 0.4014 None
6 2QHD DAO 0.03306 0.40088 4.46429
7 1J78 OLA 0.01863 0.41256 5.35714
8 1QF5 GDP 0.02178 0.40965 7.14286
9 1TV5 N8E 0.02765 0.4068 7.14286
10 4ORM FMN 0.04067 0.40506 7.14286
11 4ORM ORO 0.04067 0.40506 7.14286
12 4ORM 2V6 0.04067 0.40506 7.14286
13 2UUU FAD 0.03408 0.40172 7.14286
14 2UUU PL3 0.04122 0.40172 7.14286
15 3B9Q MLI 0.009023 0.43089 8.03571
16 4W9H 3JF 0.01407 0.40886 11.3402
17 2EIX FAD 0.01096 0.40433 15.1786
18 1G79 PLP 0.001827 0.44985 22.3214
19 1G79 FMN 0.001519 0.44985 22.3214
Pocket No.: 2; Query (leader) PDB : 3R5W; Ligand: F42; Similar sites found: 1
This union binding pocket(no: 2) in the query (biounit: 3r5w.bio5) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1IWE IMP 0.04135 0.41815 4.46429
Pocket No.: 3; Query (leader) PDB : 3R5W; Ligand: F42; Similar sites found: 6
This union binding pocket(no: 3) in the query (biounit: 3r5w.bio7) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3A3B RBF 0.001473 0.40345 None
2 4HMX WUB 0.005731 0.40742 4.46429
3 3W2E NAD 0.02212 0.40643 4.46429
4 3W2E FAD 0.02212 0.40643 4.46429
5 4HMX FMN 0.003085 0.40638 4.46429
6 1QX4 FAD 0.02136 0.40126 4.46429
Pocket No.: 4; Query (leader) PDB : 3R5W; Ligand: F42; Similar sites found: 7
This union binding pocket(no: 4) in the query (biounit: 3r5w.bio9) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1GXU 2HP 0.01603 0.41815 None
2 2CBZ ATP 0.01963 0.41266 None
3 3CV2 OXL 0.02929 0.40254 5.35714
4 2YJP CYS 0.02305 0.40348 7.14286
5 2VOH CIT 0.009398 0.42167 11.6071
6 1GOJ ADP 0.02518 0.40755 13.3929
7 2J5V PCA 0.03092 0.40374 13.3929
Pocket No.: 5; Query (leader) PDB : 3R5W; Ligand: F42; Similar sites found: 2
This union binding pocket(no: 5) in the query (biounit: 3r5w.bio2) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5AE2 FYC 0.04561 0.4064 4.46429
2 5AE2 FAD 0.04561 0.4064 4.46429
Pocket No.: 6; Query (leader) PDB : 3R5W; Ligand: F42; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3R5W; Ligand: F42; Similar sites found: 5
This union binding pocket(no: 7) in the query (biounit: 3r5w.bio6) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 9LDT NAD 0.02084 0.40157 None
2 1KZL CRM 0.00252 0.40609 1.78571
3 4G6I RS3 0.02361 0.40012 7.14286
4 2QTZ NAP 0.02176 0.40506 20.5357
5 2QTZ FAD 0.007596 0.40368 20.5357
Pocket No.: 8; Query (leader) PDB : 3R5W; Ligand: F42; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 9; Query (leader) PDB : 3R5W; Ligand: F42; Similar sites found: 1
This union binding pocket(no: 9) in the query (biounit: 3r5w.bio8) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3RGQ 5P5 0.01727 0.41018 None
Pocket No.: 10; Query (leader) PDB : 3R5W; Ligand: F42; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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