Receptor
PDB id Resolution Class Description Source Keywords
3MJY 1.96 Å EC: 1.3.3.1 CRYSTAL STRUCTURE OF DIHYDROOROTATE DEHYDROGENASE FROM LEISH MAJOR IN COMPLEX WITH 5-AMINOOROTIC ACID LEISHMANIA MAJOR DIHYDROOROTATE DEHYDROGENASE PYRD OXIDOREDUCTASE
Ref.: NOVEL INSIGHTS FOR DIHYDROOROTATE DEHYDROGENASE CLA INHIBITORS DISCOVERY. EUR.J.MED.CHEM. V. 45 5899 2010
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:313;
B:313;
Valid;
Valid;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
GOL A:315;
A:316;
A:317;
B:315;
B:316;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
IJZ A:314;
B:314;
Valid;
Valid;
none;
none;
Ki = 82.8 uM
171.111 C5 H5 N3 O4 C1(=C...
SO4 A:318;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3MJY 1.96 Å EC: 1.3.3.1 CRYSTAL STRUCTURE OF DIHYDROOROTATE DEHYDROGENASE FROM LEISH MAJOR IN COMPLEX WITH 5-AMINOOROTIC ACID LEISHMANIA MAJOR DIHYDROOROTATE DEHYDROGENASE PYRD OXIDOREDUCTASE
Ref.: NOVEL INSIGHTS FOR DIHYDROOROTATE DEHYDROGENASE CLA INHIBITORS DISCOVERY. EUR.J.MED.CHEM. V. 45 5899 2010
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 4EF8 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 3MJY Ki = 82.8 uM IJZ C5 H5 N3 O4 C1(=C(NC(=....
3 4EF9 - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
4 3MHU Ki = 212.93 uM EJZ C5 H3 N3 O6 C1(=C(NC(=....
5 3TQ0 - FUM C4 H4 O4 C(=C/C(=O)....
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: IJZ; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 IJZ 1 1
2 FOT 0.487179 0.86
3 EJZ 0.409091 0.775862
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3MJY; Ligand: FMN; Similar sites found with APoc: 10
This union binding pocket(no: 1) in the query (biounit: 3mjy.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
1 1TV5 FMN 12.4277
2 4ORM FMN 36.9942
3 4ORM 2V6 36.9942
4 4ORM ORO 36.9942
5 4IGH 1EA 39.0173
6 4IGH ORO 39.0173
7 4IGH FMN 39.0173
8 1UUO BRF 40.1734
9 1UUO ORO 40.1734
10 1UUO FMN 40.1734
Pocket No.: 2; Query (leader) PDB : 3MJY; Ligand: IJZ; Similar sites found with APoc: 10
This union binding pocket(no: 2) in the query (biounit: 3mjy.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
1 1TV5 FMN 12.4277
2 4ORM 2V6 36.9942
3 4ORM ORO 36.9942
4 4ORM FMN 36.9942
5 4IGH FMN 39.0173
6 4IGH ORO 39.0173
7 4IGH 1EA 39.0173
8 1UUO FMN 40.1734
9 1UUO ORO 40.1734
10 1UUO BRF 40.1734
Pocket No.: 3; Query (leader) PDB : 3MJY; 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: 3) in the query (biounit: 3mjy.bio1) has 36 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3MJY; Ligand: IJZ; 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: 3mjy.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
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