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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(...
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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 5 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 4 families.
1 1ICV - NIO C6 H5 N O2 c1cc(cnc1)....
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
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 with APoc: 39
This union binding pocket(no: 1) in the query (biounit: 1icv.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 2OUA AES 1.59574
2 4Z2S NDG 2.11268
3 4Z2S NAG 2.11268
4 2OFE NAG 2.11268
5 2OFD NGA 2.11268
6 1GPM AMP 2.30415
7 1F5V FMN 2.76498
8 5LKC FUC GLA A2G 3.22581
9 1VRP IOM 3.22581
10 4PTN PYR 3.49854
11 4XOQ F42 4.34783
12 3FXU TSU 4.60829
13 4K6B GLU 5.59006
14 3N7S 3N7 6.08696
15 3VSV XYP 6.45161
16 4FMS BDP 6.91244
17 3QDX CBS 6.99301
18 3HQ9 OXL 7.37327
19 5J62 FMN 10.1382
20 2ISJ FMN 10.1382
21 2CDC XYS 12.9032
22 2WZV FMN 13.3641
23 1USR SIA 13.8249
24 1ZCH FMN 14.2857
25 3N2S FMN 14.7465
26 5YAK FMN 14.7465
27 1BKJ FMN 14.7465
28 5YAK YOF 14.7465
29 5J6C FMN 20.8955
30 5J6Y BGC 23.4043
31 5J6Y GLC 23.4043
32 4EO3 FMN 25.8065
33 5HDJ FMN 35.4839
34 3QDL FMN 37.619
35 4QLX FMN 38.7097
36 4QLX KTC 38.7097
37 1NOX FMN 43.4146
38 1V5Y 4HC 48.3871
39 1V5Y FMN 48.3871
Pocket No.: 2; Query (leader) PDB : 1ICV; Ligand: NIO; Similar sites found with APoc: 21
This union binding pocket(no: 2) in the query (biounit: 1icv.bio2) has 6 residues
No: Leader PDB Ligand Sequence Similarity
1 2BW7 APC 2.73973
2 2BW7 ECS 2.73973
3 5AHS FAD 2.76498
4 2NAD NAD 2.76498
5 6G96 ACO 2.84091
6 5OYH T99 3.62694
7 4LY9 S6P 4.14747
8 4LY9 1YY 4.14747
9 5NUE NAD 4.21687
10 5NUF NAD 4.21687
11 3PFD FDA 4.60829
12 2R0N FAD 4.60829
13 3KMZ EQO 4.60829
14 2AG5 NAD 4.60829
15 4NSQ COA 4.73684
16 4WP9 ZDA 6.21469
17 5TT6 ATP 6.45161
18 3B96 FAD 6.91244
19 3QDL FMN 37.619
20 1V5Y FMN 48.3871
21 1V5Y 4HC 48.3871
Pocket No.: 3; Query (leader) PDB : 1ICV; Ligand: FMN; Similar sites found with APoc: 14
This union binding pocket(no: 3) in the query (biounit: 1icv.bio2) has 23 residues
No: Leader PDB Ligand Sequence Similarity
1 5YRG BGC GLC 2.11268
2 5YRJ BGC GLC 2.11268
3 1U6R IOM 2.76498
4 1HFU NAG NDG 3.68664
5 4BQO COA 4.60829
6 3QDW NDG 6.99301
7 3QDY CBS 6.99301
8 3QDV NDG 6.99301
9 1WLJ U5P 7.40741
10 4JLS 3ZE 7.89474
11 2ZQO NGA 11.5385
12 4UDK BMA 13.3641
13 1KNM LAT 16.9231
14 1N13 AG2 18.5841
Pocket No.: 4; Query (leader) PDB : 1ICV; Ligand: NIO; Similar sites found with APoc: 23
This union binding pocket(no: 4) in the query (biounit: 1icv.bio2) has 7 residues
No: Leader PDB Ligand Sequence Similarity
1 3OGV PTQ 2.30415
2 1RX0 FAD 2.30415
3 6ES9 FAD 3.22581
4 1XC6 GAL 3.22581
5 5BYK OAQ 3.68664
6 5BYK A3P 3.68664
7 2QV6 GTP 5.52995
8 5X8G S0N 5.99078
9 5A8Y VBM 6.45161
10 4M37 SAH 6.45161
11 4M38 SAH 6.45161
12 1CS4 101 6.91244
13 1CS4 FOK 6.91244
14 5MGD GLC GAL GAL 7.37327
15 1SQF SAM 10.5991
16 2WZV FMN 13.3641
17 3N2S FMN 14.7465
18 1BKJ FMN 14.7465
19 5J6C FMN 20.8955
20 4EO3 FMN 25.8065
21 5HDJ FMN 35.4839
22 4QLX FMN 38.7097
23 4QLX KTC 38.7097
Pocket No.: 5; Query (leader) PDB : 1ICV; Ligand: NIO; Similar sites found with APoc: 16
This union binding pocket(no: 5) in the query (biounit: 1icv.bio1) has 8 residues
No: Leader PDB Ligand Sequence Similarity
1 6GAS FAD 1.84332
2 2BUC 008 2.30415
3 2CJF RP4 2.54777
4 1CT9 GLN 3.22581
5 2XQQ SAC ARG GLY THR GLN THR GLU 3.37079
6 1G2O IMH 3.68664
7 1RJD SAM 3.68664
8 1EQ2 NAP 4.14747
9 1GEG NAD 4.60829
10 4MDH NAD 5.06912
11 5MDH NAD 5.06912
12 6CIB ADP 5.52995
13 2ZIF SAM 5.99078
14 2OGA PGU 5.99078
15 1JQI FAD 6.91244
16 5L53 NAP 7.8341
Pocket No.: 6; Query (leader) PDB : 1ICV; Ligand: FMN; Similar sites found with APoc: 11
This union binding pocket(no: 6) in the query (biounit: 1icv.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 3UEC ALA ARG TPO LYS None
2 5AEW BNL 4.78723
3 5MRH Q9Z 5.52995
4 1WD4 AHR 5.52995
5 5YW5 ADE 6.14525
6 1PNF NDG NAG 6.91244
7 5MUL BDP 7.8341
8 3LMS GLY 10.8108
9 5KO8 FMN 13.8249
10 5KO8 IYR 13.8249
11 43CA NPO 24.7788
Pocket No.: 7; Query (leader) PDB : 1ICV; Ligand: NIO; Similar sites found with APoc: 2
This union binding pocket(no: 7) in the query (biounit: 1icv.bio1) has 5 residues
No: Leader PDB Ligand Sequence Similarity
1 2GSD NAD 3.22581
2 4L1F FAD 6.45161
Pocket No.: 8; Query (leader) PDB : 1ICV; Ligand: FMN; Similar sites found with APoc: 4
This union binding pocket(no: 8) in the query (biounit: 1icv.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
1 5YRM BGC GLC 2.11268
2 3S5W ONH 2.76498
3 3GUZ PAF 3.97727
4 5CX6 CDP 5.52995
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