Receptor
PDB id Resolution Class Description Source Keywords
3C3N 2.2 Å EC: 1.3.3.1 CRYSTAL STRUCTURE OF DIHYDROOROTATE DEHYDROGENASE FROM TRYPA CRUZI STRAIN Y TRYPANOSOMA CRUZI DHODH TRYPANOSOMA CRUZI STRAIN Y DIHYDROOROTATE DEHYDROGENPYRD OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI DIHYDROOROTA DEHYDROGENASE FROM Y STRAIN BIOCHEM.BIOPHYS.RES.COMMUN. V. 369 812 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:315;
B:315;
C:316;
D:316;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
GOL A:316;
A:317;
B:316;
C:2;
D:317;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
SO4 A:600;
B:600;
C:600;
D:600;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3C3N 2.2 Å EC: 1.3.3.1 CRYSTAL STRUCTURE OF DIHYDROOROTATE DEHYDROGENASE FROM TRYPA CRUZI STRAIN Y TRYPANOSOMA CRUZI DHODH TRYPANOSOMA CRUZI STRAIN Y DIHYDROOROTATE DEHYDROGENPYRD OXIDOREDUCTASE
Ref.: CRYSTAL STRUCTURE OF TRYPANOSOMA CRUZI DIHYDROOROTA DEHYDROGENASE FROM Y STRAIN BIOCHEM.BIOPHYS.RES.COMMUN. V. 369 812 2008
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3C3N - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
2 2E6D - FUM C4 H4 O4 C(=C/C(=O)....
70% Homology Family (20)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 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....
50% Homology Family (21)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 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 3OIX - FMN C17 H21 N4 O9 P Cc1cc2c(cc....
Polypharmacology
Similar Ligands
Ligand no: 1; 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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3C3N; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3c3n.bio1) has 28 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3C3N; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3c3n.bio1) has 30 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3C3N; Ligand: FMN; Similar sites found: 106
This union binding pocket(no: 3) in the query (biounit: 3c3n.bio1) has 36 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2VWA PTY 0.03544 0.41333 None
2 4JLZ UTP 0.03194 0.42693 1.28205
3 4K91 SIN 0.02543 0.41333 1.92308
4 1Q11 TYE 0.04386 0.40704 1.92308
5 3W9Z FMN 0.00005666 0.4053 2.24359
6 2YPI PGA 0.01223 0.4285 2.42915
7 2Q3R FMN 0.00001945 0.42073 2.5641
8 1VYP FMN 0.0003944 0.40011 2.5641
9 4NSQ COA 0.01587 0.40842 2.63158
10 3LL5 ATP 0.01222 0.40177 2.81124
11 4JIQ 1L5 0.00009334 0.48124 2.88462
12 4UP4 NAG 0.01699 0.42399 2.88462
13 4UP4 NDG 0.01699 0.42399 2.88462
14 4JIQ FMN 0.00009334 0.42118 2.88462
15 4TMC HBA 0.00008223 0.41676 2.88462
16 4TMC FMN 0.00004687 0.4165 2.88462
17 4UOX PUT 0.02674 0.40071 2.88462
18 4I9A NCN 0.005158 0.43146 3.125
19 1P4C FMN 0.0002281 0.42571 3.20513
20 2F2U M77 0.02096 0.4164 3.20513
21 1OYB HBA 0.0002584 0.41017 3.20513
22 1OYB FMN 0.000156 0.40703 3.20513
23 4CW5 FMN 0.0000663 0.40072 3.20513
24 3WBG 2AN 0.007093 0.42856 3.26797
25 2GJN FMN 0.0005735 0.44878 3.52564
26 2GJN NIS 0.0006715 0.43951 3.52564
27 1ICP FMN 0.0001004 0.43026 3.52564
28 4XP7 FNR 0.000009215 0.42345 3.52564
29 2F5X ASP 0.02762 0.41806 3.52564
30 2GOU FMN 0.0008585 0.41085 3.52564
31 4FL0 PLP 0.03172 0.40354 3.52564
32 3EXS 5RP 0.006519 0.44257 3.61991
33 4TS1 TYR 0.04882 0.40448 3.84615
34 1YBQ BDH 0.02778 0.4031 3.84615
35 4UTU LRY 0.002429 0.45522 3.93013
36 1UJP CIT 0.02357 0.40028 4.05904
37 5OCS FMN 0.00001742 0.54167 4.16667
38 2RDT 2RD 0.0001313 0.43314 4.16667
39 2RDT FMN 0.00007512 0.4228 4.16667
40 5EVY FAD 0.01001 0.40279 4.3379
41 2Z6I FMN 0.0001687 0.48267 4.48718
42 2HSA FMN 0.00005421 0.4792 4.48718
43 5H40 BGC BGC 0.04648 0.40189 4.48718
44 2B9I ADP 0.02369 0.40018 4.48718
45 2Z6J FMN 0.0002699 0.41668 4.80769
46 3P13 RIP 0.01848 0.42344 4.86111
47 1KBJ FMN 0.00003047 0.43626 5.44872
48 1KBI PYR 0.00005745 0.43147 5.44872
49 4AMV F6R 0.0241 0.4029 5.44872
50 2R14 FMN 0.0001181 0.47322 5.76923
51 2R14 TXD 0.0002984 0.44396 5.76923
52 2NLI LAC 0.0002376 0.41624 5.76923
53 2NLI FMN 0.00009434 0.41499 5.76923
54 2Q3O FMN 0.0001315 0.40333 5.76923
55 4NAE 1GP 0.0005269 0.51911 5.77778
56 4RW3 IPD 0.02586 0.41551 6.08974
57 3PDT ADP 0.02039 0.40976 6.18182
58 2FJK 13P 0.01684 0.42132 6.22951
59 3ATY FMN 0.000151 0.4108 6.41026
60 3FIU AMP 0.02588 0.41164 6.4257
61 3B0P FMN 0.000004939 0.58003 6.73077
62 4N02 FNR 0.000003351 0.4624 6.73077
63 2ZRU FMN 0.000175 0.43671 7.05128
64 2C6Q IMP 0.009172 0.40174 7.37179
65 2F6U CIT 0.009636 0.4429 7.69231
66 4EWN 0VR 0.01734 0.40984 7.90514
67 1KTG AMP 0.03767 0.40861 7.97101
68 2C9O ADP 0.01739 0.40054 8.01282
69 3RGG AIR 0.02994 0.40835 8.1761
70 1Z42 FMN 0.00003624 0.5513 8.33333
71 1Z44 FMN 0.00007604 0.52896 8.33333
72 2G50 PYR 0.02134 0.41987 8.33333
73 1BO4 COA 0.03151 0.4072 8.33333
74 3BW2 FMN 0.00006408 0.47275 8.40108
75 3E3U NVC 0.01716 0.41346 8.62944
76 1OFD FMN 0.0001394 0.44427 8.65385
77 1OFD AKG 0.0001043 0.44298 8.65385
78 3KRU FMN 0.0003323 0.42082 8.65385
79 4IXH IMP 0.008309 0.40626 9.29487
80 3HF3 FMN 0.00001662 0.43078 9.61539
81 4Q4K FMN 0.0001276 0.41703 9.9359
82 3GLC R5P 0.01291 0.42331 10.1695
83 4FFG 0U8 0.01079 0.44024 10.8974
84 2HI4 BHF 0.01539 0.40906 10.8974
85 1AL8 FMN 0.0001045 0.48737 11.2179
86 1AL8 DHP 0.0003356 0.44508 11.2179
87 1D1Q 4NP 0.0242 0.42653 11.8012
88 4QNW FMN 0.00006191 0.41006 12.1795
89 1TV5 ORO 0.00000000227 0.81107 14.7436
90 1TV5 FMN 0.000000000004344 0.77395 14.7436
91 1UI0 URA 0.04673 0.40091 15.122
92 2Y2B AH0 0.01159 0.43783 15.508
93 1UNQ 4IP 0.02661 0.41953 16
94 2DBX GLU 0.002833 0.47528 16.8421
95 1TB3 FMN 0.00003748 0.44786 19.8718
96 1GTE FMN 0.00000000004454 0.68191 27.5641
97 1GTE IUR 0.00000000004454 0.68191 27.5641
98 4IGH FMN 0.00000000001182 0.74522 41.6667
99 4IGH 1EA 0.00000000001182 0.74522 41.6667
100 4IGH ORO 0.00000000001182 0.74522 41.6667
101 1UUO ORO 0.00000000004728 0.5538 42.6282
102 1UUO FMN 0.00000000004728 0.5538 42.6282
103 1UUO BRF 0.00000000005749 0.54156 42.6282
104 4ORM 2V6 0.0000000000005467 0.79531 44.5513
105 4ORM FMN 0.0000000000005467 0.79531 44.5513
106 4ORM ORO 0.0000000000005467 0.79531 44.5513
Pocket No.: 4; Query (leader) PDB : 3C3N; Ligand: FMN; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3c3n.bio1) has 35 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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