Receptor
PDB id Resolution Class Description Source Keywords
3R5Z 1.5 Å NON-ENZYME: OTHER STRUCTURE OF A DEAZAFLAVIN-DEPENDENT REDUCTASE FROM NOCARDIA FARCINICA, WITH CO-FACTOR F420 NOCARDIA FARCINICA SPLIT BARREL-LIKE FOLD DUF385 DEAZAFLAVIN-DEPENDENT REDUCTF420-DEPENDENT REDUCTASE FDR F420 UNKNOWN FUNCTION
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;
Valid;
Valid;
none;
none;
submit data
773.593 C29 H36 N5 O18 P C[C@@...
SO4 B:202;
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
3R5Z 1.5 Å NON-ENZYME: OTHER STRUCTURE OF A DEAZAFLAVIN-DEPENDENT REDUCTASE FROM NOCARDIA FARCINICA, WITH CO-FACTOR F420 NOCARDIA FARCINICA SPLIT BARREL-LIKE FOLD DUF385 DEAZAFLAVIN-DEPENDENT REDUCTF420-DEPENDENT REDUCTASE FDR F420 UNKNOWN FUNCTION
Ref.: STRUCTURE OF DDN, THE DEAZAFLAVIN-DEPENDENT NITRORE FROM MYCOBACTERIUM TUBERCULOSIS INVOLVED IN BIOREDU ACTIVATION OF PA-824. STRUCTURE V. 20 101 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 3R5Z - F42 C29 H36 N5 O18 P C[C@@H](C(....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 3R5Z - 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 922 families.
1 3R5Z - F42 C29 H36 N5 O18 P C[C@@H](C(....
2 3R5Y - 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 : 3R5Z; Ligand: F42; Similar sites found: 20
This union binding pocket(no: 1) in the query (biounit: 3r5z.bio2) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3UEC ALA ARG TPO LYS 0.03533 0.40487 1.37931
2 1T9M FMN 0.003941 0.42344 3.44828
3 3ODU ITD 0.01782 0.41614 4.13793
4 1P9B HDA 0.02128 0.41605 4.13793
5 1MFI FHC 0.01362 0.42972 4.38596
6 1AV5 AP2 0.01678 0.40523 4.7619
7 4QVB F42 0.0001499 0.4731 4.82759
8 1HSR BHO 0.03487 0.40278 4.82759
9 2XOC ADP 0.001084 0.47211 5.51724
10 2OG2 MLI 0.02078 0.41627 5.51724
11 3B9Q MLI 0.03222 0.41039 5.51724
12 4N14 WR7 0.02985 0.41607 6.2069
13 1KZL CRM 0.0009988 0.46977 6.89655
14 1NE7 16G 0.003983 0.45013 8.27586
15 4F07 FAD 0.00193 0.42968 8.27586
16 1I0S FMN 0.003973 0.40953 8.27586
17 4RW3 SHV 0.04706 0.40521 9.65517
18 1EJE FMN 0.003085 0.42446 11.7241
19 4HMX FMN 0.001871 0.44667 16.5517
20 4HMX WUB 0.004106 0.41897 16.5517
Pocket No.: 2; Query (leader) PDB : 3R5Z; Ligand: F42; Similar sites found: 8
This union binding pocket(no: 2) in the query (biounit: 3r5z.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZOD HQE 0.003111 0.41707 2.06897
2 3GON PMV 0.02855 0.40245 2.75862
3 2QTZ FAD 0.01069 0.4007 2.75862
4 5UAO FAD 0.01382 0.40251 5.51724
5 3P7G MAN 0.02828 0.41073 6.2069
6 4WGF HX2 0.01856 0.41513 7.58621
7 4BKS X6C 0.02615 0.40578 20.6897
8 4W9F 3JU 0.02954 0.40168 20.6897
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