Receptor
PDB id Resolution Class Description Source Keywords
1UUO 2.44 Å EC: 1.3.5.2 RAT DIHYDROOROTATE DEHYDROGENASE (DHOD)IN COMPLEX WITH BREQUINAR RATTUS RATTUS DIHYDROOROTATE DEHYDROGENASE BREQUINAR ATOVAQUONE NUCLEOTIDE METABOLISM OXIDOREDUCTASE
Ref.: INHIBITOR BINDING IN A CLASS 2 DIHYDROOROTATE DEHYDROGENASE CAUSES VARIATIONS IN THE MEMBRANE-ASSOCIATED N-TERMINAL DOMAIN PROTEIN SCI. V. 13 1031 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BRF A:1397;
Valid;
none;
ic50 = 6 nM
375.368 C23 H15 F2 N O2 Cc1c(...
FMN A:1398;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
NA A:1401;
Invalid;
none;
submit data
22.99 Na [Na+]
NI A:1400;
Part of Protein;
none;
submit data
58.693 Ni [Ni+2...
ORO A:1399;
Valid;
none;
submit data
156.096 C5 H4 N2 O4 C1=C(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1UUO 2.44 Å EC: 1.3.5.2 RAT DIHYDROOROTATE DEHYDROGENASE (DHOD)IN COMPLEX WITH BREQUINAR RATTUS RATTUS DIHYDROOROTATE DEHYDROGENASE BREQUINAR ATOVAQUONE NUCLEOTIDE METABOLISM OXIDOREDUCTASE
Ref.: INHIBITOR BINDING IN A CLASS 2 DIHYDROOROTATE DEHYDROGENASE CAUSES VARIATIONS IN THE MEMBRANE-ASSOCIATED N-TERMINAL DOMAIN PROTEIN SCI. V. 13 1031 2004
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 1UUO ic50 = 6 nM BRF C23 H15 F2 N O2 Cc1c(c2cc(....
2 4ORI ic50 = 0.088 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
3 1UUM ic50 = 698 nM AFI C22 H19 Cl O3 c1ccc2c(c1....
70% Homology Family (33)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3KVL ic50 = 5.5 uM 7Z5 C17 H19 N3 O3 CCC(=O)Nc1....
2 3F1Q ic50 = 0.117 uM BCE C17 H14 N2 O2 C/C(=C(C#N....
3 2FPT ic50 = 33 nM ILB C20 H14 F5 N O4 c1cc(cc(c1....
4 3G0X ic50 = 0.053 uM MD7 C19 H16 N2 O2 c1ccc(cc1)....
5 2PRL ic50 = 81 nM R2C C20 H17 N O4 COc1ccc(c(....
6 3FJ6 ic50 = 0.022 uM CIH C17 H12 Cl2 N2 O2 C/C(=C(C#N....
7 4OQV ic50 = 1.6 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
8 2B0M - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
9 5MVC ic50 = 0.016 uM Y9B C15 H7 F4 N3 O2 S c1ccc(cc1)....
10 3U2O ic50 = 110 nM 03U C20 H17 F N2 O4 CC/C(=C(C#....
11 3KVM ic50 = 0.5 uM 951 C18 H13 Cl N2 O3 c1ccc(c(c1....
12 1D3H - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
13 2FQI ic50 = 7 nM ILH C20 H10 F7 N O4 c1cc(cc(c1....
14 3ZWS ic50 = 0.051 uM AVQ C13 H10 Cl2 N4 O S Cc1cc(n2c(....
15 5K9D - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
16 5MVD ic50 = 0.041 uM U91 C18 H13 F4 N3 O2 Cc1c(c(nn1....
17 2FPY ic50 = 2 nM ILF C19 H10 F5 N O4 S c1cc(cc(c1....
18 5K9C ic50 = 0.56 uM MLJ C21 H21 F3 N2 O3 c1ccc2c(c1....
19 3G0U ic50 = 0.2 uM MDY C18 H15 Cl N2 O3 C/C(=C(C#N....
20 4IGH ic50 = 1 nM 1EA C26 H22 F N O3 Cc1cc(c(cc....
21 3FJL ic50 = 0.13 uM CJH C19 H18 N2 O3 CCOc1cccc(....
22 2PRH ic50 = 15 nM 238 C23 H15 Cl F N O2 Cc1c(c2cc(....
23 2FPV ic50 = 44 nM ILC C19 H14 F N O4 S COc1cccc(c....
24 3ZWT ic50 = 0.013 uM KFZ C14 H12 Cl2 N4 O S CCc1cc(n2c....
25 3KVK ic50 = 0.7 uM 6X1 C14 H10 Cl2 N2 O3 c1ccc(c(c1....
26 1D3G - BRE C23 H16 F N O2 Cc1c(c2cc(....
27 2BXV ic50 = 280 nM 3FT C20 H15 F4 N O4 c1cc(cc(c1....
28 3KVJ ic50 = 0.1 uM 1X5 C18 H19 N3 O3 CN(Cc1cccn....
29 5MUT ic50 = 0.045 uM HYT C16 H10 F4 N4 O2 Cn1nc(c(n1....
30 2WV8 ic50 = 0.21 uM VGN C21 H17 N O3 CC(=O)Nc1c....
31 1UUO ic50 = 6 nM BRF C23 H15 F2 N O2 Cc1c(c2cc(....
32 4ORI ic50 = 0.088 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
33 1UUM ic50 = 698 nM AFI C22 H19 Cl O3 c1ccc2c(c1....
50% Homology Family (44)
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 4RX0 - D65 C14 H12 F7 N5 S Cc1cc(n2c(....
4 5DEL ic50 = 16 nM D59 C14 H10 Cl2 N2 O3 Cc1c(cccc1....
5 5TBO - 78Z C14 H11 F5 N6 Cc1cc(n2c(....
6 4CQ8 ic50 = 0.08 uM JBW C17 H14 N4 O S Cc1nc2c(cc....
7 3I68 ic50 = 0.056 uM J4Z C20 H15 N5 Cc1cc(n2c(....
8 4ORM ic50 = 0.0018 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
9 3O8A ic50 = 0.022 uM O8A C17 H14 F3 N3 O2 S Cc1nc2cc(c....
10 5FI8 ic50 = 0.0046 uM 5Y5 C18 H18 Br F2 N5 Cc1cc(n2c(....
11 3I6R ic50 = 0.28 uM J5Z C13 H10 F3 N5 Cc1cc(n2c(....
12 3KVL ic50 = 5.5 uM 7Z5 C17 H19 N3 O3 CCC(=O)Nc1....
13 3F1Q ic50 = 0.117 uM BCE C17 H14 N2 O2 C/C(=C(C#N....
14 2FPT ic50 = 33 nM ILB C20 H14 F5 N O4 c1cc(cc(c1....
15 3G0X ic50 = 0.053 uM MD7 C19 H16 N2 O2 c1ccc(cc1)....
16 2PRL ic50 = 81 nM R2C C20 H17 N O4 COc1ccc(c(....
17 3FJ6 ic50 = 0.022 uM CIH C17 H12 Cl2 N2 O2 C/C(=C(C#N....
18 4OQV ic50 = 1.6 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
19 2B0M - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
20 5MVC ic50 = 0.016 uM Y9B C15 H7 F4 N3 O2 S c1ccc(cc1)....
21 3U2O ic50 = 110 nM 03U C20 H17 F N2 O4 CC/C(=C(C#....
22 3KVM ic50 = 0.5 uM 951 C18 H13 Cl N2 O3 c1ccc(c(c1....
23 1D3H - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
24 2FQI ic50 = 7 nM ILH C20 H10 F7 N O4 c1cc(cc(c1....
25 3ZWS ic50 = 0.051 uM AVQ C13 H10 Cl2 N4 O S Cc1cc(n2c(....
26 5K9D - FNR C17 H23 N4 O9 P Cc1cc2c(cc....
27 5MVD ic50 = 0.041 uM U91 C18 H13 F4 N3 O2 Cc1c(c(nn1....
28 2FPY ic50 = 2 nM ILF C19 H10 F5 N O4 S c1cc(cc(c1....
29 5K9C ic50 = 0.56 uM MLJ C21 H21 F3 N2 O3 c1ccc2c(c1....
30 3G0U ic50 = 0.2 uM MDY C18 H15 Cl N2 O3 C/C(=C(C#N....
31 4IGH ic50 = 1 nM 1EA C26 H22 F N O3 Cc1cc(c(cc....
32 3FJL ic50 = 0.13 uM CJH C19 H18 N2 O3 CCOc1cccc(....
33 2PRH ic50 = 15 nM 238 C23 H15 Cl F N O2 Cc1c(c2cc(....
34 2FPV ic50 = 44 nM ILC C19 H14 F N O4 S COc1cccc(c....
35 3ZWT ic50 = 0.013 uM KFZ C14 H12 Cl2 N4 O S CCc1cc(n2c....
36 3KVK ic50 = 0.7 uM 6X1 C14 H10 Cl2 N2 O3 c1ccc(c(c1....
37 1D3G - BRE C23 H16 F N O2 Cc1c(c2cc(....
38 2BXV ic50 = 280 nM 3FT C20 H15 F4 N O4 c1cc(cc(c1....
39 3KVJ ic50 = 0.1 uM 1X5 C18 H19 N3 O3 CN(Cc1cccn....
40 5MUT ic50 = 0.045 uM HYT C16 H10 F4 N4 O2 Cn1nc(c(n1....
41 2WV8 ic50 = 0.21 uM VGN C21 H17 N O3 CC(=O)Nc1c....
42 1UUO ic50 = 6 nM BRF C23 H15 F2 N O2 Cc1c(c2cc(....
43 4ORI ic50 = 0.088 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
44 1UUM ic50 = 698 nM AFI C22 H19 Cl O3 c1ccc2c(c1....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BRF; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 BRF 1 1
2 238 0.743243 0.966667
3 BRE 0.694444 1
Ligand no: 2; Ligand: FMN; Similar ligands found: 16
No: Ligand ECFP6 Tc MDL keys Tc
1 FMN 1 1
2 RBF 0.75641 0.876712
3 RS3 0.571429 0.831169
4 FAS 0.543307 0.876543
5 FAD 0.543307 0.876543
6 FAE 0.539062 0.865854
7 DAL FAD PER 0.5 0.833333
8 LFN 0.475 0.643836
9 C3F 0.473684 0.74359
10 CF4 0.463918 0.734177
11 FAY 0.446043 0.864198
12 FNR 0.444444 0.909091
13 RFL 0.442857 0.845238
14 4LS 0.411215 0.875
15 1VY 0.406593 0.769231
16 DLZ 0.404494 0.782051
Ligand no: 3; 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 : 1UUO; Ligand: FMN; Similar sites found: 33
This union binding pocket(no: 1) in the query (biounit: 1uuo.bio1) has 54 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4E2J MOF 0.008506 0.42396 2.4
2 5UFS 1TA 0.01932 0.40758 2.41935
3 2UZ1 TPP 0.01523 0.40479 2.68817
4 3EXS 5RP 0.0005088 0.51748 2.71493
5 3GAY P6T 0.01942 0.41287 3.40557
6 1Z44 FMN 0.00007548 0.54901 3.5503
7 2V68 CAP 0.01436 0.41914 3.57143
8 2FJK 13P 0.03023 0.42222 3.93443
9 3VKC FPQ 0.008775 0.42626 4.54545
10 2FN1 SAL 0.04454 0.41659 4.83871
11 2GJN FMN 0.0004677 0.47056 5.18293
12 2GJN NIS 0.0005409 0.46123 5.18293
13 1M2Z BOG 0.03317 0.43235 5.83658
14 1M2Z DEX 0.03157 0.40275 5.83658
15 1UJP CIT 0.02375 0.41444 6.27306
16 3RY9 1CA 0.03253 0.40762 6.8
17 3P13 RIP 0.0201 0.42549 6.94444
18 5AHS COA 0.03852 0.40683 11.0215
19 1G27 BB1 0.02739 0.40847 11.9048
20 4LWU 20U 0.00975 0.44076 12.9412
21 2YPI PGA 0.01711 0.4356 13.7652
22 3OIX FMN 0.00000000009031 0.48609 24.6377
23 1HE1 GDP 0.03368 0.4014 35.2273
24 1GTE IUR 0.0000000003742 0.52403 35.7527
25 1GTE FMN 0.0000000003742 0.52403 35.7527
26 1LNX URI 0.03369 0.43068 38.2716
27 3MJY FMN 0.00000000005122 0.53858 40.1734
28 3MJY IJZ 0.00000000005122 0.53858 40.1734
29 3C3N FMN 0.00000000004728 0.5538 42.6282
30 4WZH FMN 0.00000000001874 0.51321 42.9395
31 1OVD ORO 0.00000000001891 0.56849 44.0514
32 1OVD FMN 0.00000000001891 0.56849 44.0514
33 1EP2 ORO 0.0005791 0.41763 47.2669
Pocket No.: 2; Query (leader) PDB : 1UUO; Ligand: BRF; Similar sites found: 62
This union binding pocket(no: 2) in the query (biounit: 1uuo.bio1) has 56 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2F6U CIT 0.01912 0.44268 1.28205
2 2R14 FMN 0.0005839 0.46476 1.6129
3 2R14 TXD 0.001286 0.43871 1.6129
4 3LLI FAD 0.01022 0.41135 1.91571
5 4M26 AKG 0.03734 0.42703 1.92308
6 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.03303 0.42094 2.04082
7 4E2J MOF 0.007461 0.43103 2.4
8 3GN8 DEX 0.01917 0.41454 2.40964
9 5UFS 1TA 0.01992 0.40836 2.41935
10 4B1X LAB 0.04293 0.4188 2.68817
11 3EXS 5RP 0.0005479 0.51748 2.71493
12 1SDW IYT 0.01883 0.43097 2.86624
13 3GAY P6T 0.02076 0.41287 3.40557
14 1Z44 FMN 0.0000822 0.54901 3.5503
15 1Z42 FMN 0.0001854 0.53662 3.5503
16 2V68 CAP 0.01537 0.41914 3.57143
17 1IR2 CAP 0.01592 0.41558 3.57143
18 2V67 CAP 0.018 0.41307 3.57143
19 3WMX THR 0.01083 0.41623 3.91061
20 2FJK 13P 0.032 0.42222 3.93443
21 2ZRU FMN 0.0001321 0.46345 4.07609
22 3B9Z CO2 0.005374 0.46988 4.30108
23 4OKD GLC GLC GLC 0.03984 0.42451 4.30108
24 3VKC FPQ 0.009429 0.42626 4.54545
25 3BW2 FMN 0.0001008 0.48666 4.60705
26 4IXH IMP 0.01104 0.41748 4.70914
27 2FN1 SAL 0.047 0.41659 4.83871
28 2GJN FMN 0.0005126 0.47056 5.18293
29 2GJN NIS 0.0005941 0.46123 5.18293
30 1M2Z BOG 0.0347 0.43235 5.83658
31 1M2Z DEX 0.03264 0.4034 5.83658
32 1UJP CIT 0.0253 0.41444 6.27306
33 4NAE 1GP 0.002502 0.49542 6.66667
34 1NF8 BOG 0.01451 0.45194 6.76329
35 3RY9 1CA 0.03511 0.4073 6.8
36 3P13 RIP 0.02111 0.42549 6.94444
37 3OCP CMP 0.03504 0.42006 7.19424
38 5LX9 OLB 0.04738 0.40647 8.14332
39 1W6P NDG GAL 0.02031 0.42859 8.20895
40 1OX5 1PR 0.006873 0.41629 8.60215
41 4MG8 27J 0.02215 0.42374 9.01961
42 4MGD 27N 0.02573 0.42036 9.01961
43 2Z6I FMN 0.0003696 0.48799 9.03614
44 1G27 BB1 0.03165 0.40674 11.9048
45 2DBX GLU 0.02421 0.43838 12.6316
46 4LWU 20U 0.009755 0.4422 12.9412
47 2YPI PGA 0.01816 0.4356 13.7652
48 3OGN 3OG 0.0415 0.40364 18.5484
49 3OIX FMN 0.0000000001062 0.47604 24.6377
50 1HE1 GDP 0.03589 0.4014 35.2273
51 1GTE IUR 0.0000000004485 0.51271 35.7527
52 1GTE FMN 0.0000000004485 0.51271 35.7527
53 1LNX URI 0.03551 0.43068 38.2716
54 3MJY FMN 0.00000000006173 0.52689 40.1734
55 3MJY IJZ 0.00000000006173 0.52689 40.1734
56 3C3N FMN 0.00000000005749 0.54156 42.6282
57 4WZH FMN 0.00000000002232 0.5022 42.9395
58 1OVD FMN 0.00000000002318 0.5557 44.0514
59 1OVD ORO 0.00000000002318 0.5557 44.0514
60 3RUU 37G 0.01618 0.4005 45.4545
61 1EP2 FMN 0.00000000004373 0.76235 47.2669
62 1EP2 ORO 0.0000000000111 0.74218 47.2669
Pocket No.: 3; Query (leader) PDB : 1UUO; Ligand: ORO; Similar sites found: 63
This union binding pocket(no: 3) in the query (biounit: 1uuo.bio1) has 54 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2F6U CIT 0.01807 0.44268 1.28205
2 2HJ3 FAD 0.01864 0.41095 1.6
3 2R14 FMN 0.0005323 0.46476 1.6129
4 2R14 TXD 0.00117 0.43871 1.6129
5 3LLI FAD 0.01089 0.40872 1.91571
6 4M26 AKG 0.03544 0.42703 1.92308
7 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 0.03147 0.42094 2.04082
8 4E2J MOF 0.008506 0.42396 2.4
9 3GN8 DEX 0.01791 0.41455 2.40964
10 5UFS 1TA 0.01932 0.40758 2.41935
11 2UZ1 TPP 0.01523 0.40479 2.68817
12 3EXS 5RP 0.0005088 0.51748 2.71493
13 1SDW IYT 0.01872 0.42971 2.86624
14 3GAY P6T 0.01942 0.41287 3.40557
15 1Z44 FMN 0.00007548 0.54901 3.5503
16 1Z42 FMN 0.0001712 0.53662 3.5503
17 2V68 CAP 0.01436 0.41914 3.57143
18 1IR2 CAP 0.01485 0.41558 3.57143
19 2V67 CAP 0.0168 0.41307 3.57143
20 2FJK 13P 0.03023 0.42222 3.93443
21 2ZRU FMN 0.0001178 0.46345 4.07609
22 3NMQ 7PP 0.04972 0.40406 4.1841
23 3B9Z CO2 0.005102 0.46988 4.30108
24 4OKD GLC GLC GLC 0.03787 0.42451 4.30108
25 2WPW ACO 0.04932 0.40132 4.42478
26 3VKC FPQ 0.008775 0.42626 4.54545
27 3BW2 FMN 0.00009068 0.48666 4.60705
28 4IXH IMP 0.01026 0.41748 4.70914
29 2FN1 SAL 0.04454 0.41659 4.83871
30 2GJN FMN 0.0004677 0.47056 5.18293
31 2GJN NIS 0.0005409 0.46123 5.18293
32 2Z9I GLY ALA THR VAL 0.02261 0.44055 5.55556
33 4NEC SAH 0.04437 0.40666 5.68182
34 1M2Z BOG 0.03317 0.43235 5.83658
35 1M2Z DEX 0.03157 0.40275 5.83658
36 1UJP CIT 0.02375 0.41444 6.27306
37 4NAE 1GP 0.002352 0.49542 6.66667
38 3RY9 1CA 0.03253 0.40762 6.8
39 3P13 RIP 0.0201 0.42549 6.94444
40 1W6P NDG GAL 0.01931 0.42859 8.20895
41 1OX5 1PR 0.006337 0.41629 8.60215
42 4MG8 27J 0.02196 0.42256 9.01961
43 4MGD 27N 0.02562 0.41908 9.01961
44 2Z6I FMN 0.0003383 0.48799 9.03614
45 5AHS COA 0.03852 0.40683 11.0215
46 1G27 BB1 0.02739 0.40847 11.9048
47 2DBX GLU 0.02293 0.43838 12.6316
48 4LWU 20U 0.00975 0.44076 12.9412
49 2YPI PGA 0.01711 0.4356 13.7652
50 3OGN 3OG 0.04045 0.40288 18.5484
51 3OIX FMN 0.00000000009031 0.48609 24.6377
52 1HE1 GDP 0.03368 0.4014 35.2273
53 1GTE FMN 0.0000000003742 0.52403 35.7527
54 1GTE IUR 0.0000000003742 0.52403 35.7527
55 1LNX URI 0.03369 0.43068 38.2716
56 3MJY FMN 0.00000000005122 0.53858 40.1734
57 3MJY IJZ 0.00000000005122 0.53858 40.1734
58 3C3N FMN 0.00000000004728 0.5538 42.6282
59 4WZH FMN 0.00000000001874 0.51321 42.9395
60 1OVD ORO 0.00000000001891 0.56849 44.0514
61 1OVD FMN 0.00000000001891 0.56849 44.0514
62 1EP2 FMN 0.00000000003662 0.76235 47.2669
63 1EP2 ORO 0.000000000009076 0.74218 47.2669
Feedback