Receptor
PDB id Resolution Class Description Source Keywords
5XFV 1.79 Å EC: 1.3.5.2 CRYSTAL STRUCTURES OF FMN-BOUND FORM OF DIHYDROOROTATE DEHYD FROM TRYPANOSOMA BRUCEI TRYPANOSOMA BRUCEI BRUCEI STRAIN 927/4GUTAT10.1 NEGLECTED TROPICAL DISEASES FLAVIN ENZYME PYRIMIDINE METABOLOXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF FMN-BOUND AND FMN-FREE FORMS DIHYDROOROTATE DEHYDROGENASE FROMTRYPANOSOMA BRUCEI FEBS OPEN BIO V. 8 680 2018
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MLI A:403;
C:402;
B:404;
A:404;
C:405;
B:402;
B:403;
D:402;
C:403;
C:404;
A:402;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
102.046 C3 H2 O4 C(C(=...
FMN D:401;
B:401;
C:401;
A:401;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Kd = 0.000000012 uM
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5XFV 1.79 Å EC: 1.3.5.2 CRYSTAL STRUCTURES OF FMN-BOUND FORM OF DIHYDROOROTATE DEHYD FROM TRYPANOSOMA BRUCEI TRYPANOSOMA BRUCEI BRUCEI STRAIN 927/4GUTAT10.1 NEGLECTED TROPICAL DISEASES FLAVIN ENZYME PYRIMIDINE METABOLOXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURES OF FMN-BOUND AND FMN-FREE FORMS DIHYDROOROTATE DEHYDROGENASE FROMTRYPANOSOMA BRUCEI FEBS OPEN BIO V. 8 680 2018
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 2B4G - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 5XFV Kd = 0.000000012 uM 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: 17
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 9O9 0.574468 0.934211
4 RS3 0.571429 0.831169
5 FAD 0.543307 0.876543
6 FAS 0.543307 0.876543
7 FAE 0.539062 0.865854
8 5DD 0.475248 0.972603
9 LFN 0.475 0.643836
10 C3F 0.473684 0.74359
11 CF4 0.463918 0.734177
12 FAY 0.446043 0.864198
13 FNR 0.444444 0.909091
14 RFL 0.442857 0.845238
15 4LS 0.411215 0.875
16 1VY 0.406593 0.769231
17 DLZ 0.404494 0.782051
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5XFV; Ligand: FMN; Similar sites found with APoc: 6
This union binding pocket(no: 1) in the query (biounit: 5xfv.bio2) has 34 residues
No: Leader PDB Ligand Sequence Similarity
1 1F76 FMN 34.4311
2 1F76 FMN 34.4311
3 1F76 FMN 34.4311
4 1F76 ORO 34.4311
5 1EP2 FMN 45.0161
6 1EP2 ORO 45.0161
Pocket No.: 2; Query (leader) PDB : 5XFV; Ligand: FMN; Similar sites found with APoc: 6
This union binding pocket(no: 2) in the query (biounit: 5xfv.bio2) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 1F76 FMN 34.4311
2 1F76 FMN 34.4311
3 1F76 FMN 34.4311
4 1F76 ORO 34.4311
5 1EP2 FMN 45.0161
6 1EP2 ORO 45.0161
Pocket No.: 3; Query (leader) PDB : 5XFV; Ligand: FMN; Similar sites found with APoc: 6
This union binding pocket(no: 3) in the query (biounit: 5xfv.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 1F76 FMN 34.4311
2 1F76 FMN 34.4311
3 1F76 FMN 34.4311
4 1F76 ORO 34.4311
5 1EP2 FMN 45.0161
6 1EP2 ORO 45.0161
Pocket No.: 4; Query (leader) PDB : 5XFV; Ligand: FMN; Similar sites found with APoc: 6
This union binding pocket(no: 4) in the query (biounit: 5xfv.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 1F76 FMN 34.4311
2 1F76 FMN 34.4311
3 1F76 FMN 34.4311
4 1F76 ORO 34.4311
5 1EP2 FMN 45.0161
6 1EP2 ORO 45.0161
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