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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 1443 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 1205 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 1039 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 6J4 1 1
2 F42 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 with APoc: 60
This union binding pocket(no: 1) in the query (biounit: 3r5y.bio4) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4HMX FMN None
2 1T9M FMN None
3 1USF NAP None
4 1USF FMN None
5 4HMX WUB None
6 1KZL CRM 1.36054
7 4WGF HX2 1.36054
8 3VPD BUA 2.04082
9 1XT8 CYS 2.05479
10 1RJW ETF 2.72109
11 4TQK NAG 2.72109
12 4CSD MFU 2.72109
13 3UEC ALA ARG TPO LYS 2.73973
14 1J78 OLA 3.40136
15 5HV7 RBL 3.40136
16 5EW9 5VC 3.40136
17 6GN6 GLC 3.40136
18 4W9F 3JU 3.84615
19 4BKS X6C 3.84615
20 5XQL C2E 4.08163
21 6F7X MFU 4.44444
22 2OG2 MLI 4.7619
23 3B9Q MLI 4.7619
24 3CB0 FMN 4.7619
25 4YBN FAD 4.7619
26 4XCP PLM 5.44218
27 4YRY FAD 5.44218
28 4YRY NAD 5.44218
29 3CQL NAG 5.44218
30 2HHP FLC 6.12245
31 3TDC 0EU 6.12245
32 2W5P CL8 6.12245
33 2PKA BEN 6.25
34 1P9B HDA 6.80272
35 2WHX ADP 6.80272
36 3ZOD FMN 6.80628
37 3ZOD HQE 6.80628
38 1PVC ILE SER GLU VAL 7.35294
39 6F5W KG1 7.48299
40 1EWY FAD 8.16327
41 2BHW XAT 8.84354
42 3BY9 SIN 8.84354
43 1G79 FMN 8.84354
44 1G79 PLP 8.84354
45 3E4O SIN 8.84354
46 4G6I RS3 9.52381
47 5M90 JIF 10.8844
48 5FUI APY 11.3636
49 2AWN ADP 11.5646
50 5O0X FAD 11.5646
51 5JCA FAD 11.5646
52 4F07 FAD 12.9252
53 4DE3 DN8 12.9252
54 1RDL MMA 13.2743
55 5C9P FUC 14.2857
56 1I0S FMN 14.2857
57 2WMC MGP 14.2857
58 4QVB F42 18.3673
59 1NE7 16G 21.0884
60 3CV2 OXL 30.6122
Pocket No.: 2; Query (leader) PDB : 3R5Y; Ligand: F42; Similar sites found with APoc: 3
This union binding pocket(no: 2) in the query (biounit: 3r5y.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1MFI FHC 3.50877
2 5G48 1FL 11.5646
3 3W6G FLC 15.6463
Pocket No.: 3; Query (leader) PDB : 3R5Y; Ligand: F42; Similar sites found with APoc: 14
This union binding pocket(no: 3) in the query (biounit: 3r5y.bio3) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 4WG0 CHD None
2 1ZEI CRS None
3 1UY4 XYP XYP XYP XYP None
4 2YVE MBT 4.08163
5 6BND OPE 5.44218
6 1UNQ 4IP 5.6
7 1VB3 KPA 6.12245
8 4CLO XP0 6.12245
9 2YLN CYS 6.12245
10 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 9.52381
11 4UP4 GAL NAG 12.9252
12 3ALT MLB 12.9252
13 1I0S NAP 14.2857
14 1H8G CHT 14.7368
Pocket No.: 4; Query (leader) PDB : 3R5Y; Ligand: F42; Similar sites found with APoc: 4
This union binding pocket(no: 4) in the query (biounit: 3r5y.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 5KJW 53C 4.7619
2 5KOD IAC 4.7619
3 6ACS CIT 6.12245
4 5LWY OLB 7.48299
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