Receptor
PDB id Resolution Class Description Source Keywords
3R5Y 1.8 Å NON-ENZYME: OTHER STRUCTURE OF A DEAZAFLAVIN-DEPENDENT NITROREDUCTASE FROM NOC FARCINICA, WITH CO-FACTOR F420 NOCARDIA FARCINICA PA-824 NITROIMIDAZOLES SPLIT BARREL-LIKE FOLD DUF385 DEADEPENDENT NITROREDUCTASE 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:147;
B:147;
C:147;
D:147;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
773.593 C29 H36 N5 O18 P C[C@@...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3R5Y 1.8 Å NON-ENZYME: OTHER STRUCTURE OF A DEAZAFLAVIN-DEPENDENT NITROREDUCTASE FROM NOC FARCINICA, WITH CO-FACTOR F420 NOCARDIA FARCINICA PA-824 NITROIMIDAZOLES SPLIT BARREL-LIKE FOLD DUF385 DEADEPENDENT NITROREDUCTASE 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 3R5Y - 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 3R5Y - 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 : 3R5Y; Ligand: F42; Similar sites found: 32
This union binding pocket(no: 1) in the query (biounit: 3r5y.bio4) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4HMX FMN 0.00231 0.44235 None
2 1T9M FMN 0.004969 0.41889 None
3 4HMX WUB 0.007896 0.4064 None
4 1KZL CRM 0.001118 0.46734 1.36054
5 4WGF HX2 0.01797 0.42168 1.36054
6 3VPD BUA 0.01106 0.40965 2.04082
7 1XT8 CYS 0.03271 0.4039 2.05479
8 3UEC ALA ARG TPO LYS 0.03972 0.40287 2.73973
9 1J78 OLA 0.0226 0.41787 3.40136
10 4W9F 3JU 0.02952 0.40462 3.84615
11 4BKS X6C 0.03368 0.40166 3.84615
12 5XQL C2E 0.002781 0.46482 4.08163
13 2OG2 MLI 0.006238 0.44637 4.7619
14 3B9Q MLI 0.01053 0.43785 4.7619
15 3CQL NAG 0.03716 0.40078 5.44218
16 2HHP FLC 0.001242 0.4439 6.12245
17 3TDC 0EU 0.02217 0.42756 6.12245
18 2PKA BEN 0.03845 0.40096 6.25
19 1P9B HDA 0.004789 0.45046 6.80272
20 2WHX ADP 0.02743 0.40959 6.80272
21 3ZOD HQE 0.004578 0.40408 6.80628
22 1EJE FMN 0.00105 0.44515 8.16327
23 1EWY FAD 0.01605 0.40253 8.16327
24 3BY9 SIN 0.008752 0.43867 8.84354
25 5FUI APY 0.01557 0.40483 11.3636
26 2AWN ADP 0.02492 0.41508 11.5646
27 5O0X FAD 0.01785 0.40773 11.5646
28 4F07 FAD 0.0009227 0.44354 12.9252
29 1I0S FMN 0.003277 0.41301 14.2857
30 2WMC MGP 0.02882 0.40274 14.2857
31 4QVB F42 0.00001269 0.51856 18.3673
32 3CV2 OXL 0.02025 0.4011 30.6122
Pocket No.: 2; Query (leader) PDB : 3R5Y; Ligand: F42; Similar sites found: 2
This union binding pocket(no: 2) in the query (biounit: 3r5y.bio2) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4CSD MFU 0.03717 0.40139 2.72109
2 1MFI FHC 0.01324 0.43046 3.50877
Pocket No.: 3; Query (leader) PDB : 3R5Y; Ligand: F42; Similar sites found: 7
This union binding pocket(no: 3) in the query (biounit: 3r5y.bio3) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4WG0 CHD 0.01371 0.42663 None
2 1UY4 XYP XYP XYP XYP 0.03502 0.4008 None
3 1UNQ 4IP 0.03122 0.40415 5.6
4 2YLN CYS 0.03651 0.4013 6.12245
5 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.04317 0.4019 9.52381
6 3ALT MLB 0.03339 0.4016 12.9252
7 1H8G CHT 0.03376 0.40943 14.7368
Pocket No.: 4; Query (leader) PDB : 3R5Y; Ligand: F42; Similar sites found: 2
This union binding pocket(no: 4) in the query (biounit: 3r5y.bio1) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5KJW 53C 0.02562 0.40677 4.7619
2 5KOD IAC 0.04982 0.40371 4.7619
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