Receptor
PDB id Resolution Class Description Source Keywords
1ICV 2.4 Å EC: 1.5.1.34 THE STRUCTURE OF ESCHERICHIA COLI NITROREDUCTASE COMPLEXED WITH NICOTINIC ACID ESCHERICHIA COLI ALPHA-BETA OXIDOREDUCTASE
Ref.: THE STRUCTURE OF ESCHERICHIA COLI NITROREDUCTASE COMPLEXED WITH NICOTINIC ACID: THREE CRYSTAL FORMS AT 1.7 A, 1.8 A AND 2.4 A RESOLUTION. J.MOL.BIOL. V. 309 203 2001
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:701;
B:703;
C:705;
D:707;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
NIO A:704;
B:702;
C:708;
D:706;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
123.109 C6 H5 N O2 c1cc(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1ICV 2.4 Å EC: 1.5.1.34 THE STRUCTURE OF ESCHERICHIA COLI NITROREDUCTASE COMPLEXED WITH NICOTINIC ACID ESCHERICHIA COLI ALPHA-BETA OXIDOREDUCTASE
Ref.: THE STRUCTURE OF ESCHERICHIA COLI NITROREDUCTASE COMPLEXED WITH NICOTINIC ACID: THREE CRYSTAL FORMS AT 1.7 A, 1.8 A AND 2.4 A RESOLUTION. J.MOL.BIOL. V. 309 203 2001
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1ICV - NIO C6 H5 N O2 c1cc(cnc1)....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1ICV - NIO C6 H5 N O2 c1cc(cnc1)....
50% 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 1ICV - NIO C6 H5 N O2 c1cc(cnc1)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FMN; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 DLZ 0.404494 0.782051
Ligand no: 2; Ligand: NIO; Similar ligands found: 5
No: Ligand ECFP6 Tc MDL keys Tc
1 NIO 1 1
2 5F8 0.487805 0.789474
3 BEZ 0.433333 0.625
4 5HN 0.428571 0.695652
5 61O 0.418605 0.714286
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1ICV; Ligand: FMN; Similar sites found: 25
This union binding pocket(no: 1) in the query (biounit: 1icv.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4Z2S NDG 0.01621 0.4192 2.11268
2 4Z2S NAG 0.01621 0.4192 2.11268
3 2OFD NGA 0.02242 0.41088 2.11268
4 1F5V FMN 0.0000005725 0.55455 2.76498
5 5LKC FUC GLA A2G 0.02 0.41282 3.22581
6 4K6B GLU 0.02345 0.40534 5.59006
7 4FMS BDP 0.01755 0.41185 6.91244
8 5J62 FMN 0.000006399 0.54219 10.1382
9 2ISJ FMN 0.00006713 0.48586 10.1382
10 2WZV FMN 0.00000008224 0.63359 13.3641
11 1ZCH FMN 0.003021 0.41262 14.2857
12 3N2S FMN 0.0000001221 0.60299 14.7465
13 1BKJ FMN 0.0000002667 0.59212 14.7465
14 4TTB FMN 0.000004239 0.51223 14.7465
15 5J6C FMN 0.0000006276 0.58695 20.8955
16 5J6Y BGC 0.04159 0.40222 23.4043
17 5J6Y GLC 0.04159 0.40222 23.4043
18 4EO3 FMN 0.00000002114 0.6275 25.8065
19 5HDJ FMN 0.00000007981 0.61084 35.4839
20 3QDL FMN 0.00000000003405 0.72673 37.619
21 4QLX FMN 0.0000001648 0.55786 38.7097
22 4QLX KTC 0.0000004213 0.48128 38.7097
23 1NOX FMN 0.00002221 0.49538 43.4146
24 1V5Y FMN 0.0000000000006655 0.83081 48.3871
25 1V5Y 4HC 0.0000000000005446 0.83081 48.3871
Pocket No.: 2; Query (leader) PDB : 1ICV; Ligand: NIO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1icv.bio2) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1ICV; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1icv.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1ICV; Ligand: NIO; Similar sites found: 9
This union binding pocket(no: 4) in the query (biounit: 1icv.bio2) has 7 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1XC6 GAL 0.004349 0.41277 3.22581
2 5A8Y VBM 0.005697 0.4345 6.45161
3 4M37 SAH 0.009447 0.41565 6.45161
4 1SQF SAM 0.03037 0.41609 10.5991
5 2WZV FMN 0.0007789 0.42535 13.3641
6 1BKJ FMN 0.0004879 0.49467 14.7465
7 4EO3 FMN 0.00001556 0.56531 25.8065
8 1V5Y 4HC 0.00000001167 0.79778 48.3871
9 1V5Y FMN 0.00000001286 0.79778 48.3871
Pocket No.: 5; Query (leader) PDB : 1ICV; Ligand: NIO; Similar sites found: 10
This union binding pocket(no: 5) in the query (biounit: 1icv.bio1) has 8 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2BW7 APC 0.007262 0.47578 2.73973
2 3KYF 5GP 5GP 0.0117 0.44418 2.76498
3 1CT9 GLN 0.01223 0.42063 3.22581
4 1RJD SAM 0.02269 0.40384 3.68664
5 3PFD FDA 0.0253 0.41064 4.60829
6 5MDH NAD 0.01255 0.42477 5.06912
7 2ZIF SAM 0.01035 0.41347 5.99078
8 2OGA PGU 0.02093 0.4018 5.99078
9 3B96 FAD 0.03462 0.43322 6.91244
10 5L53 NAP 0.02794 0.40543 7.8341
Pocket No.: 6; Query (leader) PDB : 1ICV; Ligand: FMN; Similar sites found: 2
This union binding pocket(no: 6) in the query (biounit: 1icv.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5MRH Q9Z 0.01558 0.41174 5.52995
2 5MUL BDP 0.02377 0.40701 7.8341
Pocket No.: 7; Query (leader) PDB : 1ICV; Ligand: NIO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1icv.bio1) has 5 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 1ICV; Ligand: FMN; 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: 1icv.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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