Receptor
PDB id Resolution Class Description Source Keywords
4ORM 2.07 Å EC: 1.3.5.2 CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM DIHYDROOROTATE DEHYDROGENASE BOUND WITH INHIBITOR DSM338 (N-[3,5-DIFLUORO-( TRIFLUOROMETHYL)PHENYL]-5-METHYL-2-(TRIFLUOROMETHYL)[1,2, 4] TRIAZOLO[1,5-A]PYRIMIDIN-7-AMINE) PLASMODIUM FALCIPARUM ALPHA/BETA BARREL OXIDOREDUCTASE FMN MITOCHONDRIAL MEMBRAOXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: FLUORINE MODULATES SPECIES SELECTIVITY IN THE TRIAZOLOPYRIMIDINE CLASS OF PLASMODIUM FALCIPARUM DIHYDROOROTATE DEHYDROGENASE INHIBITORS. J.MED.CHEM. V. 57 5381 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ORO A:1003;
Valid;
none;
submit data
156.096 C5 H4 N2 O4 C1=C(...
GOL A:1004;
Invalid;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:1005;
A:1006;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
2V6 A:1001;
Valid;
none;
ic50 = 0.0018 uM
397.226 C14 H7 F8 N5 Cc1cc...
FMN A:1002;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4ORM 2.07 Å EC: 1.3.5.2 CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM DIHYDROOROTATE DEHYDROGENASE BOUND WITH INHIBITOR DSM338 (N-[3,5-DIFLUORO-( TRIFLUOROMETHYL)PHENYL]-5-METHYL-2-(TRIFLUOROMETHYL)[1,2, 4] TRIAZOLO[1,5-A]PYRIMIDIN-7-AMINE) PLASMODIUM FALCIPARUM ALPHA/BETA BARREL OXIDOREDUCTASE FMN MITOCHONDRIAL MEMBRAOXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: FLUORINE MODULATES SPECIES SELECTIVITY IN THE TRIAZOLOPYRIMIDINE CLASS OF PLASMODIUM FALCIPARUM DIHYDROOROTATE DEHYDROGENASE INHIBITORS. J.MED.CHEM. V. 57 5381 2014
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 3I65 ic50 = 0.047 uM JZ8 C16 H15 N5 Cc1cc([n+]....
2 6I55 ic50 = 12 uM DZB C17 H15 N3 O2 S c1ccc(cc1)....
3 6GJG - ORO C5 H4 N2 O4 C1=C(NC(=O....
4 4RX0 - D65 C14 H12 F7 N5 S Cc1cc(n2c(....
5 5DEL ic50 = 16 nM D59 C14 H10 Cl2 N2 O3 Cc1c(cccc1....
6 5TBO - 78Z C14 H11 F5 N6 Cc1cc(n2c(....
7 4CQ8 ic50 = 0.08 uM JBW C17 H14 N4 O S Cc1nc2c(cc....
8 3I68 ic50 = 0.056 uM J4Z C20 H15 N5 Cc1cc(n2c(....
9 4ORM ic50 = 0.0018 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
10 6E0B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
11 3O8A ic50 = 0.022 uM O8A C17 H14 F3 N3 O2 S Cc1nc2cc(c....
12 5FI8 ic50 = 0.0046 uM 5Y5 C18 H18 Br F2 N5 Cc1cc(n2c(....
13 6I4B ic50 = 2.8 uM E2N C13 H11 F3 N2 O4 Cn1c(c(c(n....
14 3I6R ic50 = 0.28 uM J5Z C13 H10 F3 N5 Cc1cc(n2c(....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1TV5 Ki ~ 1000 nM A26 C12 H9 F3 N2 O2 C/C(=C(C#N....
2 3I65 ic50 = 0.047 uM JZ8 C16 H15 N5 Cc1cc([n+]....
3 6I55 ic50 = 12 uM DZB C17 H15 N3 O2 S c1ccc(cc1)....
4 6GJG - ORO C5 H4 N2 O4 C1=C(NC(=O....
5 4RX0 - D65 C14 H12 F7 N5 S Cc1cc(n2c(....
6 5DEL ic50 = 16 nM D59 C14 H10 Cl2 N2 O3 Cc1c(cccc1....
7 5TBO - 78Z C14 H11 F5 N6 Cc1cc(n2c(....
8 4CQ8 ic50 = 0.08 uM JBW C17 H14 N4 O S Cc1nc2c(cc....
9 3I68 ic50 = 0.056 uM J4Z C20 H15 N5 Cc1cc(n2c(....
10 4ORM ic50 = 0.0018 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
11 6E0B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 3O8A ic50 = 0.022 uM O8A C17 H14 F3 N3 O2 S Cc1nc2cc(c....
13 5FI8 ic50 = 0.0046 uM 5Y5 C18 H18 Br F2 N5 Cc1cc(n2c(....
14 6I4B ic50 = 2.8 uM E2N C13 H11 F3 N2 O4 Cn1c(c(c(n....
15 3I6R ic50 = 0.28 uM J5Z C13 H10 F3 N5 Cc1cc(n2c(....
50% Homology Family (57)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 1TV5 Ki ~ 1000 nM A26 C12 H9 F3 N2 O2 C/C(=C(C#N....
2 3I65 ic50 = 0.047 uM JZ8 C16 H15 N5 Cc1cc([n+]....
3 6I55 ic50 = 12 uM DZB C17 H15 N3 O2 S c1ccc(cc1)....
4 6GJG - ORO C5 H4 N2 O4 C1=C(NC(=O....
5 4RX0 - D65 C14 H12 F7 N5 S Cc1cc(n2c(....
6 5DEL ic50 = 16 nM D59 C14 H10 Cl2 N2 O3 Cc1c(cccc1....
7 5TBO - 78Z C14 H11 F5 N6 Cc1cc(n2c(....
8 4CQ8 ic50 = 0.08 uM JBW C17 H14 N4 O S Cc1nc2c(cc....
9 3I68 ic50 = 0.056 uM J4Z C20 H15 N5 Cc1cc(n2c(....
10 4ORM ic50 = 0.0018 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
11 6E0B - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
12 3O8A ic50 = 0.022 uM O8A C17 H14 F3 N3 O2 S Cc1nc2cc(c....
13 5FI8 ic50 = 0.0046 uM 5Y5 C18 H18 Br F2 N5 Cc1cc(n2c(....
14 6I4B ic50 = 2.8 uM E2N C13 H11 F3 N2 O4 Cn1c(c(c(n....
15 3I6R ic50 = 0.28 uM J5Z C13 H10 F3 N5 Cc1cc(n2c(....
16 5ZF9 ic50 = 6 nM 9BR C23 H31 Cl O3 Cc1c(c(c(c....
17 3KVL ic50 = 5.5 uM 7Z5 C17 H19 N3 O3 CCC(=O)Nc1....
18 3F1Q ic50 = 0.117 uM BCE C17 H14 N2 O2 C/C(=C(C#N....
19 2FPT ic50 = 33 nM ILB C20 H14 F5 N O4 c1cc(cc(c1....
20 3G0X ic50 = 0.053 uM MD7 C19 H16 N2 O2 c1ccc(cc1)....
21 2PRL ic50 = 81 nM R2C C20 H17 N O4 COc1ccc(c(....
22 6CJF ic50 = 0.0262 uM F54 C23 H16 Cl F N2 O2 Cc1ccc(c(n....
23 3FJ6 ic50 = 0.022 uM CIH C17 H12 Cl2 N2 O2 C/C(=C(C#N....
24 4OQV ic50 = 1.6 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
25 2B0M - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
26 5MVC ic50 = 0.016 uM Y9B C15 H7 F4 N3 O2 S c1ccc(cc1)....
27 3U2O ic50 = 110 nM 03U C20 H17 F N2 O4 CC/C(=C(C#....
28 3KVM ic50 = 0.5 uM 951 C18 H13 Cl N2 O3 c1ccc(c(c1....
29 1D3H - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
30 2FQI ic50 = 7 nM ILH C20 H10 F7 N O4 c1cc(cc(c1....
31 5ZFA ic50 = 21.5 nM 9BU C22 H29 Cl O5 Cc1c(c(c(c....
32 3ZWS ic50 = 0.051 uM AVQ C13 H10 Cl2 N4 O S Cc1cc(n2c(....
33 5K9D - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
34 5ZFB - 9BX C23 H29 Cl O5 Cc1c(c(c(c....
35 5MVD ic50 = 0.041 uM U91 C18 H13 F4 N3 O2 Cc1c(c(nn1....
36 5ZF8 ic50 = 6.4 nM 9BO C21 H27 Cl O5 Cc1c(c(c(c....
37 5ZF7 ic50 = 63.9 nM CHW C19 H25 Cl O4 Cc1c(c(c(c....
38 2FPY ic50 = 2 nM ILF C19 H10 F5 N O4 S c1cc(cc(c1....
39 5K9C ic50 = 0.56 uM MLJ C21 H21 F3 N2 O3 c1ccc2c(c1....
40 3G0U ic50 = 0.2 uM MDY C18 H15 Cl N2 O3 C/C(=C(C#N....
41 4IGH ic50 = 1 nM 1EA C26 H22 F N O3 Cc1cc(c(cc....
42 6FMD ic50 = 0.0012 uM DUH C20 H11 F4 N3 O2 c1ccc(cc1)....
43 3FJL ic50 = 0.13 uM CJH C19 H18 N2 O3 CCOc1cccc(....
44 2PRH ic50 = 15 nM 238 C23 H15 Cl F N O2 Cc1c(c2cc(....
45 2FPV ic50 = 44 nM ILC C19 H14 F N O4 S COc1cccc(c....
46 3ZWT ic50 = 0.013 uM KFZ C14 H12 Cl2 N4 O S CCc1cc(n2c....
47 3KVK ic50 = 0.7 uM 6X1 C14 H10 Cl2 N2 O3 c1ccc(c(c1....
48 1D3G - BRE C23 H16 F N O2 Cc1c(c2cc(....
49 2BXV ic50 = 280 nM 3FT C20 H15 F4 N O4 c1cc(cc(c1....
50 3KVJ ic50 = 0.1 uM 1X5 C18 H19 N3 O3 CN(Cc1cccn....
51 5MUT ic50 = 0.045 uM HYT C16 H10 F4 N4 O2 Cn1nc(c(n1....
52 2WV8 ic50 = 0.21 uM VGN C21 H17 N O3 CC(=O)Nc1c....
53 5ZF4 ic50 = 4.2 nM 9BL C19 H23 Cl O5 Cc1c(c(c(c....
54 6ET4 ic50 = 11 nM SDV C21 H17 F N4 O2 c1ccc2c(c1....
55 1UUO ic50 = 6 nM BRF C23 H15 F2 N O2 Cc1c(c2cc(....
56 4ORI ic50 = 0.088 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
57 1UUM ic50 = 698 nM AFI C22 H19 Cl O3 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: ORO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ORO 1 1
Ligand no: 2; Ligand: 2V6; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 2V6 1 1
2 78Z 0.492958 0.941176
3 D65 0.478873 0.813559
Ligand no: 3; 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4ORM; Ligand: ORO; Similar sites found with APoc: 8
This union binding pocket(no: 1) in the query (biounit: 4orm.bio1) has 61 residues
No: Leader PDB Ligand Sequence Similarity
1 1GTE FMN 30.6733
2 1GTE IUR 30.6733
3 3MJY IJZ 36.9942
4 3MJY FMN 36.9942
5 1EP2 FMN 39.2283
6 1EP2 ORO 39.2283
7 3OIX FMN 39.4203
8 3C3N FMN 44.5513
Pocket No.: 2; Query (leader) PDB : 4ORM; Ligand: FMN; Similar sites found with APoc: 8
This union binding pocket(no: 2) in the query (biounit: 4orm.bio1) has 61 residues
No: Leader PDB Ligand Sequence Similarity
1 1GTE FMN 30.6733
2 1GTE IUR 30.6733
3 3MJY IJZ 36.9942
4 3MJY FMN 36.9942
5 1EP2 FMN 39.2283
6 1EP2 ORO 39.2283
7 3OIX FMN 39.4203
8 3C3N FMN 44.5513
Pocket No.: 3; Query (leader) PDB : 4ORM; Ligand: 2V6; Similar sites found with APoc: 8
This union binding pocket(no: 3) in the query (biounit: 4orm.bio1) has 61 residues
No: Leader PDB Ligand Sequence Similarity
1 1GTE FMN 30.6733
2 1GTE IUR 30.6733
3 3MJY IJZ 36.9942
4 3MJY FMN 36.9942
5 1EP2 FMN 39.2283
6 1EP2 ORO 39.2283
7 3OIX FMN 39.4203
8 3C3N FMN 44.5513
APoc FAQ
Feedback