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Receptor
PDB id Resolution Class Description Source Keywords
3N2S 1.95 Å EC: 1.5.1.29 STRUCTURE OF NFRA1 NITROREDUCTASE FROM B. SUBTILIS BACILLUS SUBTILIS ALPGA-BETA-ALPHA SANDWICH OXIDOREDUCTASE
Ref.: NADH OXIDASE ACTIVITY OF BACILLUS SUBTILIS NITRORED NFRA1: INSIGHT INTO ITS BIOLOGICAL ROLE. FEBS LETT. V. 584 3916 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CL A:250;
B:250;
Invalid;
Invalid;
none;
none;
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35.453 Cl [Cl-]
FMN A:400;
B:400;
C:400;
D:400;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
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90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3N2S 1.95 Å EC: 1.5.1.29 STRUCTURE OF NFRA1 NITROREDUCTASE FROM B. SUBTILIS BACILLUS SUBTILIS ALPGA-BETA-ALPHA SANDWICH OXIDOREDUCTASE
Ref.: NADH OXIDASE ACTIVITY OF BACILLUS SUBTILIS NITRORED NFRA1: INSIGHT INTO ITS BIOLOGICAL ROLE. FEBS LETT. V. 584 3916 2010
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3N2S - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3N2S - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3N2S - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAD 0.543307 0.876543
5 FAS 0.543307 0.876543
6 FAE 0.539062 0.865854
7 LFN 0.475 0.643836
8 C3F 0.473684 0.74359
9 CF4 0.463918 0.734177
10 FAY 0.446043 0.864198
11 FNR 0.444444 0.909091
12 RFL 0.442857 0.845238
13 4LS 0.411215 0.875
14 1VY 0.406593 0.769231
15 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3N2S; Ligand: FMN; Similar sites found with APoc: 70
This union binding pocket(no: 1) in the query (biounit: 3n2s.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3E3U NVC None
2 1PU7 39A 1.37615
3 5D63 FUC GLA GLA 1.60643
4 6F5W KG1 2.00803
5 2YPI PGA 2.02429
6 3AKI AH8 2.40964
7 1JPA ANP 2.40964
8 1USR SIA 2.40964
9 3HCH RSM 2.73973
10 2XYA 7L4 2.74725
11 4LHD GLY 2.81124
12 1O9U ADZ 2.81124
13 1WD4 AHR 3.61446
14 5EYW PGA 3.61446
15 4MPO AMP 3.92157
16 1FDJ 13P 4.01606
17 2OFD NGA 4.22535
18 3DXW ICC 4.41767
19 2YFB SIN 4.81928
20 4UCC ZKW 5.15021
21 3RS8 ALA TRP LEU PHE GLU ALA 5.22088
22 2BTM PGA 5.22088
23 1XF1 CIT 5.22088
24 3UEC ALA ARG TPO LYS 5.47945
25 1II5 GLU 5.5794
26 3R4S SLB 5.62249
27 3R4S SIA 5.62249
28 2RNF UM3 5.83333
29 2WZV FMN 5.95745
30 2ZQO NGA 6.15385
31 4ZGR NGA GAL 6.89655
32 6BVE PGA 6.93878
33 5DYO FLU 7.33945
34 4GNC ASO 7.63052
35 3QDW A2G 7.69231
36 3QDY A2G GAL 7.69231
37 3QDV A2G 7.69231
38 3QDT A2G GAL 7.69231
39 3QDX A2G GAL 7.69231
40 3QDV NDG 7.69231
41 3QDY CBS 7.69231
42 3QDX CBS 7.69231
43 3B8I OXL 8.03213
44 3Q85 GNP 8.87574
45 5BUK FAD 9.23695
46 5X7Q GLC GLC GLC GLC GLC 10.4418
47 4DE3 DN8 10.8434
48 3L8H FX1 12.2905
49 4XOQ F42 13.5266
50 3DU4 KAP 13.6546
51 1KQB FMN 14.7465
52 1ICV FMN 14.7465
53 1KQB BEZ 14.7465
54 1ICV NIO 14.7465
55 1YKI FMN 14.7465
56 1YKI NFZ 14.7465
57 5KO8 IYR 16.2281
58 5KO8 FMN 16.2281
59 3BM1 FMN 16.3934
60 1NOX FMN 18.0488
61 2ISJ FMN 19.1304
62 4EO3 FMN 26.9076
63 5YAK FMN 30.1205
64 5YAK YOF 30.1205
65 3GB5 FMN 31.7269
66 3QDL FMN 31.9048
67 5J6C FMN 33.3333
68 5J62 FMN 38.961
69 4QLX KTC 40.6393
70 4QLX FMN 40.6393
Pocket No.: 2; Query (leader) PDB : 3N2S; Ligand: FMN; Similar sites found with APoc: 9
This union binding pocket(no: 2) in the query (biounit: 3n2s.bio2) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 1JOC ITP None
2 5BVA FAD 3.21285
3 5D3X 4IP 3.59281
4 5DEX GLY 3.61446
5 1KNM LAT 3.84615
6 1U4L H1S 5.88235
7 3DUV KDO 7.63359
8 3KCC CMP 11.6466
9 1YWQ FMN 17
Pocket No.: 3; Query (leader) PDB : 3N2S; Ligand: FMN; Similar sites found with APoc: 4
This union binding pocket(no: 3) in the query (biounit: 3n2s.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 3K5I AIR 1.60643
2 1SW0 PGA 2.41935
3 5X7Q GLC GLC GLC GLC 10.4418
4 3CYI ATP 29.0909
Pocket No.: 4; Query (leader) PDB : 3N2S; Ligand: FMN; Similar sites found with APoc: 3
This union binding pocket(no: 4) in the query (biounit: 3n2s.bio1) has 22 residues
No: Leader PDB Ligand Sequence Similarity
1 5MUA GAL 2.81124
2 1YXM ADE 3.21285
3 3E1T FAD 4.81928
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