Receptor
PDB id Resolution Class Description Source Keywords
3i65 2 Å EC: 1.3.5.2 PLASMODIUM FALCIPARUM DIHYDROOROTATE DEHYDROGENASE BOUND WITH TRIAZOLOPYRIMIDINE-BASED INHIBITOR DSM1 PLASMODIUM FALCIPARUM 3D7 PLASMODIUM FALCIPARUM DIHYDROOROTATE DEHYDROGENASE TRIAZOLOPYRIMIDINEINHIBITOR DSM1 FAD FLAVOPROTEIN MEMBRANE MITOCHONDRION MITOCHONDRION INNER MEMBRANE OXIDOREDUCTASE PYRIMIDINE BIOSYNTHESIS TRANSIT PEPTIDE
Ref.: STRUCTURAL PLASTICITY OF MALARIA DIHYDROOROTATE DEHYDROGENASE ALLOWS SELECTIVE BINDING OF DIVERSE CHEMICAL SCAFFOLDS. J.BIOL.CHEM. V. 284 26999 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:1002;
Valid;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
JZ8 A:1001;
Valid;
none;
ic50 = 0.047 uM
277.324 C16 H15 N5 Cc1cc...
LDA A:1004;
Invalid;
none;
submit data
229.402 C14 H31 N O CCCCC...
ORO A:1003;
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
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 (6)
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 4CQ8 ic50 = 0.08 uM JBW C17 H14 N4 O S Cc1nc2c(cc....
3 3I68 ic50 = 0.056 uM J4Z C20 H15 N5 Cc1cc(n2c(....
4 4ORM ic50 = 0.0018 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
5 3O8A ic50 = 0.022 uM O8A C17 H14 F3 N3 O2 S Cc1nc2cc(c....
6 3I6R ic50 = 0.28 uM J5Z C13 H10 F3 N5 Cc1cc(n2c(....
70% Homology Family (7)
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 4CQ8 ic50 = 0.08 uM JBW C17 H14 N4 O S Cc1nc2c(cc....
4 3I68 ic50 = 0.056 uM J4Z C20 H15 N5 Cc1cc(n2c(....
5 4ORM ic50 = 0.0018 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
6 3O8A ic50 = 0.022 uM O8A C17 H14 F3 N3 O2 S Cc1nc2cc(c....
7 3I6R ic50 = 0.28 uM J5Z C13 H10 F3 N5 Cc1cc(n2c(....
50% Homology Family (35)
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 2FQI ic50 = 7 nM ILH C20 H10 F7 N O4 c1cc(cc(c1....
3 3KVL ic50 = 5.5 uM 7Z5 C17 H19 N3 O3 CCC(=O)Nc1....
4 3F1Q ic50 = 0.117 uM BCE C17 H14 N2 O2 C/C(=C(C#N....
5 3ZWS ic50 = 0.051 uM AVQ C13 H10 Cl2 N4 O S Cc1cc(n2c(....
6 2FPT ic50 = 33 nM ILB C20 H14 F5 N O4 c1cc(cc(c1....
7 3G0X ic50 = 0.053 uM MD7 C19 H16 N2 O2 c1ccc(cc1)....
8 2PRL ic50 = 81 nM R2C C20 H17 N O4 COc1ccc(c(....
9 2FPY ic50 = 2 nM ILF C19 H10 F5 N O4 S c1cc(cc(c1....
10 3FJ6 ic50 = 0.022 uM CIH C17 H12 Cl2 N2 O2 C/C(=C(C#N....
11 3G0U ic50 = 0.2 uM MDY C18 H15 Cl N2 O3 C/C(=C(C#N....
12 4IGH ic50 = 1 nM 1EA C26 H22 F N O3 Cc1cc(c(cc....
13 4OQV ic50 = 1.6 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
14 2B0M - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
15 3FJL ic50 = 0.13 uM CJH C19 H18 N2 O3 CCOc1cccc(....
16 2PRH ic50 = 15 nM 238 C23 H15 Cl F N O2 Cc1c(c2cc(....
17 2FPV ic50 = 44 nM ILC C19 H14 F N O4 S COc1cccc(c....
18 3U2O ic50 = 110 nM 03U C20 H17 F N2 O4 CC/C(=C(C#....
19 3ZWT ic50 = 0.013 uM KFZ C14 H12 Cl2 N4 O S CCc1cc(n2c....
20 3KVK ic50 = 0.7 uM 6X1 C14 H10 Cl2 N2 O3 c1ccc(c(c1....
21 1D3G - BRE C23 H16 F N O2 Cc1c(c2cc(....
22 3KVM ic50 = 0.5 uM 951 C18 H13 Cl N2 O3 c1ccc(c(c1....
23 2BXV ic50 = 280 nM 3FT C20 H15 F4 N O4 c1cc(cc(c1....
24 3KVJ ic50 = 0.1 uM 1X5 C18 H19 N3 O3 CN(Cc1cccn....
25 2WV8 ic50 = 0.21 uM VGN C21 H17 N O3 CC(=O)Nc1c....
26 1D3H - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
27 3I65 ic50 = 0.047 uM JZ8 C16 H15 N5 Cc1cc([n+]....
28 4CQ8 ic50 = 0.08 uM JBW C17 H14 N4 O S Cc1nc2c(cc....
29 3I68 ic50 = 0.056 uM J4Z C20 H15 N5 Cc1cc(n2c(....
30 4ORM ic50 = 0.0018 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
31 3O8A ic50 = 0.022 uM O8A C17 H14 F3 N3 O2 S Cc1nc2cc(c....
32 3I6R ic50 = 0.28 uM J5Z C13 H10 F3 N5 Cc1cc(n2c(....
33 1UUO ic50 = 6 nM BRF C23 H15 F2 N O2 Cc1c(c2cc(....
34 4ORI ic50 = 0.088 uM 2V6 C14 H7 F8 N5 Cc1cc(n2c(....
35 1UUM ic50 = 698 nM AFI C22 H19 Cl O3 c1ccc2c(c1....
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 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 1VY 0.406593 0.769231
15 DLZ 0.404494 0.782051
Ligand no: 2; Ligand: JZ8; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 JZ8 1 1
Ligand no: 3; Ligand: ORO; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 ORO 1 1
Similar Binding Sites
Pocket no: 1; Query (leader) PDB : 4ORM; Ligand: 2V6; Similar sites found: 170
This union binding pocket (no: 1) in the query (biounit: 4orm.bio1) has 53 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc)
1 4ORM 2V6 1.385e-23 1
2 4IGH 1EA 1.319e-16 0.79051
3 1UUO BRF 2.154e-14 0.69572
4 1OVD FMN 7.736e-12 0.55315
5 1TV5 FMN 1.277e-14 0.54248
6 3C3N FMN 2.753e-11 0.51089
7 3MJY FMN 6.075e-11 0.50833
8 1F76 FMN 1.577e-13 0.50467
9 3OIX FMN 6.972e-11 0.46603
10 1GTE FMN 3.882e-10 0.46597
11 2B4G FMN 1.27e-10 0.45377
12 1EP2 FMN 0.001751 0.39256
13 1TV5 A26 3.025e-09 0.36308
14 1G8K MGD 0.04271 0.35221
15 3GD4 NAD 0.03708 0.35037
16 1F76 ORO 6.539e-07 0.34888
17 2ZRU FMN 0.002086 0.34624
18 2P4Y C03 0.01963 0.34618
19 1OFD FMN 0.002221 0.34431
20 1V0C ACO 0.02085 0.33893
21 3VRV YSD 0.01316 0.33717
22 1TB3 FMN 0.00199 0.33696
23 3RNM FAD 0.0284 0.33602
24 1TV5 ORO 1.272e-10 0.33506
25 2HSA FMN 0.00112 0.33481
26 3UCB 017 0.04012 0.33253
27 3E8N ATP 0.0413 0.33193
28 2Z7I 742 0.02719 0.33093
29 2B4G ORO 3.349e-07 0.33001
30 1VYP FMN 0.00741 0.32991
31 4FHH 0U3 0.007751 0.32972
32 3KDU NKS 0.03952 0.32812
33 3KFC 61X 0.01123 0.32793
34 1DB1 VDX 0.01528 0.32755
35 2GOU FMN 0.00922 0.32568
36 3TAX UDP 0.01692 0.32561
37 1ICP FMN 0.0006889 0.32441
38 2Q3R FMN 0.0002807 0.32383
39 3STK PLM 0.03448 0.32291
40 3ATY FMN 0.001884 0.32217
41 4Q4K FMN 0.002657 0.32169
42 2E3N 6CM 0.04312 0.32073
43 3E85 BSU 0.04749 0.32045
44 2Q3O FMN 0.0008932 0.32041
45 4C2V YJA 0.02274 0.32005
46 2HC4 VDX 0.01383 0.31973
47 4JIQ 1L5 0.003429 0.31919
48 3B0P FMN 0.0001595 0.31911
49 1I1D 16G 0.04397 0.31796
50 4K2G 1OQ 0.03501 0.31794
51 2GJN FMN 0.007419 0.31698
52 4A3U FMN 0.002198 0.31601
53 3A7R LAQ 0.04206 0.3159
54 3FAL LO2 0.0261 0.3158
55 3W9Z FMN 0.001018 0.31546
56 3MNP DEX 0.03182 0.31505
57 3VPH NAD 0.04774 0.31448
58 2H7C COA 0.03578 0.31177
59 3L0E G58 0.004971 0.31159
60 2PVN P63 0.03567 0.31075
61 1FBY REA 0.02009 0.31047
62 4KVX ACO 0.02171 0.31019
63 1N8I GLV 0.0392 0.30873
64 2X7B COA 0.01597 0.30827
65 2E56 MYR 0.01438 0.30823
66 1DJN FMN 0.01674 0.30745
67 1QSM ACO 0.02254 0.30689
68 1DTL BEP 0.03963 0.30654
69 1TIQ COA 0.03263 0.30649
70 4QNW FMN 0.0004952 0.30543
71 3M31 FAD 0.03707 0.30354
72 3R9C ECL 0.01471 0.30281
73 2YQS UD1 0.04707 0.30184
74 5MDH NAD 0.0488 0.3015
75 2GTE VA 0.01501 0.30119
76 3RUU 37G 0.03056 0.30053
77 3PLZ 470 0.04564 0.29991
78 4N3A UDP 0.0423 0.29986
79 1DKF BMS 0.01164 0.29963
80 2NPA MMB 0.002008 0.29939
81 2HJ3 FAD 0.03371 0.29911
82 2ADA HPR 0.03256 0.29855
83 1VHN FMN 0.006263 0.2982
84 3R1V AZB 0.03613 0.29768
85 2V0U FMN 0.03538 0.29755
86 4RC8 STE 0.01607 0.29711
87 1VI2 NAD 0.02972 0.29702
88 3K00 MTT 0.04527 0.29694
89 1NPD NAD 0.04808 0.29621
90 1N9L FMN 0.03973 0.29554
91 3DCT 064 0.01748 0.29518
92 1FC4 AKB 0.02661 0.29478
93 2WA8 PHE 0.005519 0.29476
94 1K7L 544 0.01862 0.29465
95 1RJD SAM 0.02737 0.29418
96 2WA8 PHE 0.005639 0.294
97 3GRU AMP 0.04987 0.29391
98 2Z6J FMN 0.01946 0.29384
99 2HFN FMN 0.02238 0.29366
100 3BEJ MUF 0.03521 0.29034
101 1PS9 FMN 0.04594 0.29003
102 3ETH ATP 0.0445 0.28973
103 1P7T ACO 0.0425 0.2897
104 1Q6O LG6 0.04242 0.28946
105 2YJD YJD 0.03188 0.28829
106 1X0P FAD 0.02125 0.28809
107 4IJP 1EH 0.03854 0.28766
108 4BKJ STI 0.04364 0.28749
109 1YRX FMN 0.03204 0.28488
110 2Z6I FMN 0.02725 0.28465
111 3ALN ANP 0.03459 0.28453
112 3BBH SFG 0.04597 0.28393
113 3KMZ EQO 0.03089 0.28382
114 2P54 735 0.0346 0.2829
115 3FWN 6PG 0.04428 0.28282
116 4MG8 27J 0.0228 0.2826
117 4IBF 1D5 0.01994 0.28168
118 4FH7 TBP 0.01127 0.28108
119 4OAR 2S0 0.02737 0.2808
120 1U0A BGC 0.04716 0.28001
121 4MGB XDH 0.01879 0.2796
122 4RC7 PL3 0.03858 0.27909
123 3AWJ COA 0.04465 0.27891
124 4GFD 0YB 0.04998 0.27874
125 2BCG GER 0.04899 0.27763
126 4BTB PRO 0.002055 0.27702
127 4EWN 0VR 0.03396 0.27674
128 4DW4 U5P 0.04957 0.27594
129 3SP6 IL2 0.01176 0.27528
130 4JE7 BB2 0.04695 0.2749
131 4EPL JAI 0.0496 0.27487
132 3SE5 ANP 0.03673 0.27319
133 3G5K BB2 0.04221 0.27276
134 3LL2 MAN 0.04548 0.27261
135 2OCI TYC 0.02058 0.27102
136 1LRH NLA 0.02005 0.27091
137 3N7H DE3 0.01262 0.27057
138 1M3U KPL 0.03825 0.26684
139 2DBX GLU 0.02242 0.26678
140 1EPB REA 0.03869 0.26613
141 4KWP EXX 0.01976 0.26478
142 3MZS HC9 0.04512 0.26461
143 1S8G DAO 0.01395 0.26429
144 3IP5 ALA 0.03502 0.26289
145 4I67 G 0.04972 0.26258
146 4NY3 PRO 0.006153 0.26167
147 3WXL ADP 0.01508 0.26161
148 3SQP 3J8 0.02008 0.26145
149 2HFU MEV 0.02698 0.26132
150 3CHT 4NB 0.03287 0.25979
151 4WGI 3M6 0.04247 0.25951
152 1W9O ASN 0.03839 0.25936
153 4MA7 P2Z 0.04094 0.2589
154 3TKY N7I 0.04167 0.25884
155 3WMX THR 0.009654 0.25748
156 2YMZ LAT 0.01564 0.25575
157 3QH2 3NM 0.04568 0.25513
158 1SQS TLA 0.02563 0.25418
159 1EVH ACE 0.04061 0.25403
160 1NQ7 HIS 0.01869 0.2531
161 1HBK COA 0.03198 0.25147
162 1P7T PYR 0.04595 0.24927
163 2GN3 MMA 0.02837 0.24875
164 4DVR 0LY 0.01045 0.24872
165 3TDC 0EU 0.0004886 0.24769
166 1TV5 N8E 0.01552 0.24549
167 3CYQ AMU 0.003169 0.24542
168 2VWA PTY 0.03199 0.24526
169 4V3I ASP 0.03367 0.24466
170 2PSM BAM 6.576e-05 0.23968
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