Receptor
PDB id Resolution Class Description Source Keywords
1JQX 1.7 Å EC: 1.3.98.1 THE R57A MUTANT OF LACTOCOCCUS LACTIS DIHYDROOROTATE DEHYDRO LACTOCOCCUS LACTIS HOMODIMER ALPHA-BETA BARREL FLAVOPROTEIN OROTATE COMPLEXENZYME OXIDOREDUCTASE
Ref.: LACTOCOCCUS LACTIS DIHYDROOROTATE DEHYDROGENASE A M REVEAL IMPORTANT FACETS OF THE ENZYMATIC FUNCTION J.BIOL.CHEM. V. 278 28812 2003
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:1312;
B:2312;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
GOL A:1003;
B:1001;
B:1002;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
MG A:314;
B:314;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
ORO A:1313;
B:2313;
Valid;
Valid;
none;
none;
Kd = 95 uM
156.096 C5 H4 N2 O4 C1=C(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OVD 2.25 Å EC: 1.3.98.1 THE K136E MUTANT OF LACTOCOCCUS LACTIS DIHYDROOROTATE DEHYDR IN COMPLEX WITH OROTATE LACTOCOCCUS LACTIS HOMODIMER ALPHA-BETA BARREL FLAVOPROTEIN OROTATE COMPLEXENZYME OXIDOREDUCTASE
Ref.: LACTOCOCCUS LACTIS DIHYDROOROTATE DEHYDROGENASE A M REVEAL IMPORTANT FACETS OF THE ENZYMATIC FUNCTION. J.BIOL.CHEM. V. 278 28812 2003
Members (11)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1JQX Kd = 95 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
2 1JQV Kd = 117 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
3 2DOR - ORO C5 H4 N2 O4 C1=C(NC(=O....
4 1DOR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
5 1JRB Kd = 1450 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
6 1JUE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
7 1OVD Kd = 7.6 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
8 1JRC Kd = 44 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
9 2BX7 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 2BSL Kd = 8 uM DHB C7 H6 O4 c1cc(c(cc1....
11 1JUB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
70% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3C3N - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2E6D - FUM C4 H4 O4 C(=C/C(=O)....
3 4WZH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1JQX Kd = 95 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
5 1JQV Kd = 117 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
6 2DOR - ORO C5 H4 N2 O4 C1=C(NC(=O....
7 1DOR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 1JRB Kd = 1450 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
9 1JUE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 1OVD Kd = 7.6 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
11 1JRC Kd = 44 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
12 2BX7 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 2BSL Kd = 8 uM DHB C7 H6 O4 c1cc(c(cc1....
14 1JUB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 4EF8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 3MJY Ki = 82.8 uM IJZ C5 H5 N3 O4 C1(=C(NC(=....
17 4EF9 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 3MHU Ki = 212.93 uM EJZ C5 H3 N3 O6 C1(=C(NC(=....
19 3TQ0 - FUM C4 H4 O4 C(=C/C(=O)....
20 2B4G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 5XFV Kd = 0.000000012 uM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
50% Homology Family (22)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3C3N - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2E6D - FUM C4 H4 O4 C(=C/C(=O)....
3 4WZH - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 1JQX Kd = 95 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
5 1JQV Kd = 117 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
6 2DOR - ORO C5 H4 N2 O4 C1=C(NC(=O....
7 1DOR - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
8 1JRB Kd = 1450 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
9 1JUE - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
10 1OVD Kd = 7.6 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
11 1JRC Kd = 44 uM ORO C5 H4 N2 O4 C1=C(NC(=O....
12 2BX7 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 2BSL Kd = 8 uM DHB C7 H6 O4 c1cc(c(cc1....
14 1JUB - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 4EF8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
16 3MJY Ki = 82.8 uM IJZ C5 H5 N3 O4 C1(=C(NC(=....
17 4EF9 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
18 3MHU Ki = 212.93 uM EJZ C5 H3 N3 O6 C1(=C(NC(=....
19 3TQ0 - FUM C4 H4 O4 C(=C/C(=O)....
20 2B4G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
21 5XFV Kd = 0.000000012 uM FMN C17 H21 N4 O9 P Cc1cc2c(cc....
22 3OIX - 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
Ligand no: 2; Ligand: ORO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ORO 1 1
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OVD; Ligand: FMN; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 1ovd.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1TV5 ORO 16.0772
2 1TV5 FMN 16.0772
3 1F76 FMN 40.5145
4 1F76 ORO 40.5145
5 1EP2 FMN 46.6238
6 1EP2 ORO 46.6238
Pocket No.: 2; Query (leader) PDB : 1OVD; Ligand: FMN; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1ovd.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1OVD; Ligand: ORO; Similar sites found with APoc: 8
This union binding pocket(no: 3) in the query (biounit: 1ovd.bio1) has 37 residues
No: Leader PDB Ligand Sequence Similarity
1 1TV5 FMN 16.0772
2 1TV5 ORO 16.0772
3 1F76 FMN 40.5145
4 1F76 ORO 40.5145
5 1GTE IUR 42.4437
6 1GTE FMN 42.4437
7 1EP2 FMN 46.6238
8 1EP2 ORO 46.6238
Pocket No.: 4; Query (leader) PDB : 1OVD; Ligand: ORO; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 1ovd.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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