Receptor
PDB id Resolution Class Description Source Keywords
1F76 2.5 Å EC: 1.3.3.1 ESCHERICHIA COLI DIHYDROOROTATE DEHYDROGENASE ESCHERICHIA COLI MONOMER ALPHA-BETA-BARREL FMN BINDING DOMAIN OROTATE COMPOXIDOREDUCTASE
Ref.: E. COLI DIHYDROOROTATE DEHYDROGENASE REVEALS STRUCT FUNCTIONAL DISTINCTION BETWEEN DIFFERENT CLASSES OF DIHYDROOROTATE DEHYDROGENASES STRUCTURE V. 10 1211 2002
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
FMN A:1337;
B:1437;
D:1537;
E:1637;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
456.344 C17 H21 N4 O9 P Cc1cc...
FMT B:1438;
B:1439;
B:1440;
D:1538;
D:1539;
E:1638;
E:1639;
E:1640;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
46.025 C H2 O2 C(=O)...
ORO A:1338;
A:1339;
D:1540;
Valid;
Valid;
Valid;
none;
none;
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
1F76 2.5 Å EC: 1.3.3.1 ESCHERICHIA COLI DIHYDROOROTATE DEHYDROGENASE ESCHERICHIA COLI MONOMER ALPHA-BETA-BARREL FMN BINDING DOMAIN OROTATE COMPOXIDOREDUCTASE
Ref.: E. COLI DIHYDROOROTATE DEHYDROGENASE REVEALS STRUCT FUNCTIONAL DISTINCTION BETWEEN DIFFERENT CLASSES OF DIHYDROOROTATE DEHYDROGENASES STRUCTURE V. 10 1211 2002
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 1F76 - ORO C5 H4 N2 O4 C1=C(NC(=O....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1F76 - ORO C5 H4 N2 O4 C1=C(NC(=O....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 1F76 - ORO C5 H4 N2 O4 C1=C(NC(=O....
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
Ligand no: 2; 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 : 1F76; Ligand: FMN; Similar sites found: 106
This union binding pocket(no: 1) in the query (biounit: 1f76.bio2) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1OYB FMN 0.0002613 0.4565 1.4881
2 1OYB HBA 0.0004411 0.43462 1.4881
3 3A16 PXO 0.007805 0.4172 1.78571
4 4BI7 PGA 0.01385 0.41885 1.94553
5 2YPI PGA 0.01518 0.41267 2.02429
6 4M5P FMN 0.00006492 0.49046 2.08333
7 2GOU FMN 0.0007106 0.44233 2.08333
8 5LPB ADP 0.02531 0.40154 2.36486
9 1P4C FMN 0.0001418 0.46789 2.38095
10 1KBJ FMN 0.00004102 0.4807 2.67857
11 3KRU FMN 0.00009873 0.47582 2.67857
12 1ICP FMN 0.0000359 0.4622 2.67857
13 2Q3O FMN 0.00005414 0.48908 2.97619
14 1E5Q SHR 0.0144 0.4099 2.97619
15 4UTU LRY 0.004747 0.42913 3.05677
16 4UTW RFW 0.007177 0.41679 3.05677
17 4DBH OXL 0.02784 0.40874 3.125
18 5OCS FMN 0.00000514 0.54933 3.27381
19 2HSA FMN 0.00001894 0.4728 3.27381
20 4JIQ 1L5 0.0001158 0.4629 3.27381
21 4JIQ FMN 0.0001158 0.4629 3.27381
22 4A3U FMN 0.0001424 0.44102 3.27381
23 2Q3M MLA 0.03045 0.40109 3.37423
24 1H5T TYD 0.01905 0.40396 3.41297
25 1H5R THM 0.02618 0.40081 3.41297
26 4NAE 1GP 0.002462 0.46772 3.55556
27 1VYP TNF 0.0001148 0.46702 3.57143
28 1VYP FMN 0.0001543 0.45798 3.57143
29 2BTM PGA 0.01519 0.41679 3.57143
30 3HF3 FMN 0.00001481 0.4813 3.86905
31 1SW0 PGA 0.005864 0.4289 4.03226
32 4QNW FMN 0.00001784 0.51436 4.16667
33 1DJN FMN 0.0007888 0.43683 4.16667
34 1VMK GUN 0.02286 0.41241 4.16667
35 4CW5 FMN 0.0005156 0.41365 4.40529
36 4TMC FMN 0.0001028 0.47744 4.46429
37 2R14 FMN 0.0001223 0.45558 4.46429
38 4TMC HBA 0.0002646 0.45243 4.46429
39 2R14 TXD 0.0001641 0.4284 4.46429
40 2AJ4 GLA 0.01657 0.41923 4.46429
41 5OFW 9TW 0.03473 0.40623 4.4843
42 3BW2 FMN 0.00006244 0.44949 4.60705
43 4XZ3 ACP 0.01161 0.42734 4.78261
44 1VKF CIT 0.03558 0.40299 4.78723
45 3P13 RIP 0.0142 0.4244 4.86111
46 2GJN FMN 0.001006 0.42581 4.87805
47 2GJN NIS 0.0008997 0.41854 4.87805
48 2Q3R FMN 0.000006879 0.48128 5.05952
49 2F6U CIT 0.00917 0.43273 5.12821
50 4YMZ 13P 0.009228 0.42787 5.17928
51 3W9Z FMN 0.0002535 0.47422 5.2795
52 4N02 FNR 0.000001296 0.5343 5.35714
53 3ATY FMN 0.0002608 0.45268 5.35714
54 5EYW PGA 0.01225 0.42158 5.62249
55 3B0P FMN 0.000001295 0.59019 5.95238
56 4Q4K FMN 0.00005252 0.47646 5.95238
57 1VHN FMN 0.0001483 0.50634 5.97484
58 1QDS PGA 0.004797 0.43761 5.9761
59 1TRD PGH 0.005907 0.42874 6
60 5TCI MLI 0.001655 0.47737 6.15942
61 1Z42 FMN 0.00001343 0.55686 6.25
62 1Z41 FMN 0.00001843 0.53679 6.25
63 1Z44 FMN 0.00002679 0.53563 6.25
64 1Z48 FMN 0.00002053 0.53463 6.25
65 1KBI PYR 0.00005013 0.47069 6.25
66 1GXU 2HP 0.007675 0.41143 6.59341
67 4WOH 4NP 0.009579 0.42482 6.62651
68 1GVF PGH 0.01648 0.41935 6.64336
69 2NLI FMN 0.0000227 0.5 6.84524
70 2NLI LAC 0.00004503 0.46571 6.84524
71 1OFD AKG 0.00001914 0.45231 6.84524
72 1OFD FMN 0.00002059 0.44159 6.84524
73 1PS9 FMN 0.0002183 0.43935 6.84524
74 5CSS G3P 0.006704 0.43496 7.07965
75 3H0L ADP 0.02173 0.40487 7.14286
76 2QMC GTB 0.02526 0.40159 7.14286
77 3EXS 5RP 0.0006537 0.48061 7.23982
78 4X5S AZM 0.03656 0.40005 7.32759
79 3F81 STT 0.009307 0.41612 8.19672
80 3CTL S6P 0.008469 0.40333 8.22511
81 2DBX GLU 0.005208 0.4485 8.63095
82 4RYV ZEA 0.006292 0.43175 9.03226
83 2Z6I FMN 0.0002324 0.46264 9.33735
84 2Z6J FMN 0.0001618 0.44048 9.33735
85 4XP7 FNR 0.00003282 0.45439 10.119
86 2RDT FMN 0.00007087 0.47132 10.7143
87 2RDT 2RD 0.0001172 0.43486 10.7143
88 2XYA 7L4 0.02202 0.42615 10.989
89 4JEJ 1GP 0.000275 0.49334 12.2951
90 4EWN 0VR 0.004623 0.42566 13.0435
91 1EXF GLY 0.02018 0.42833 13.2231
92 1TB3 FMN 0.0001386 0.46671 13.3929
93 1UJP CIT 0.006509 0.41511 14.7601
94 2FLI DX5 0.001812 0.42885 15
95 3QH2 3NM 0.0007358 0.49002 17.6471
96 1AL8 FMN 0.00004833 0.48654 17.8571
97 1AL8 DHP 0.0002813 0.426 17.8571
98 2ZRU FMN 0.000005378 0.4538 22.619
99 1GTE IUR 0.00000000001122 0.63883 25.8929
100 1GTE FMN 0.00000000001122 0.63883 25.8929
101 4WZH FMN 0.00000000000718 0.7476 35.7143
102 2B4G FMN 0.000000000007205 0.73218 36.2776
103 2B4G ORO 0.01296 0.42485 36.2776
104 3OIX FMN 0.000000000006215 0.7293 36.3095
105 1OVD ORO 0.00000000002101 0.61383 40.5145
106 1OVD FMN 0.00000000002101 0.61383 40.5145
Pocket No.: 2; Query (leader) PDB : 1F76; Ligand: ORO; Similar sites found: 5
This union binding pocket(no: 2) in the query (biounit: 1f76.bio1) has 11 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3CTY FAD 0.04736 0.41423 3.44828
2 4CNK FAD 0.03554 0.4134 4.46429
3 1YRO UDP 0.004087 0.42578 4.87805
4 2B4G ORO 0.000000001194 0.65551 36.2776
5 3OIX FMN 0.00307 0.4678 36.3095
Pocket No.: 3; Query (leader) PDB : 1F76; Ligand: FMN; Similar sites found: 9
This union binding pocket(no: 3) in the query (biounit: 1f76.bio1) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3P7I P7I 0.03781 0.40028 2.18069
2 4UY1 TJM 0.02252 0.4041 2.29008
3 2D2F ADP 0.02179 0.42253 3.6
4 1RL4 BRR 0.03475 0.40223 3.7234
5 4GGZ BTN 0.02626 0.40074 4.34783
6 3QPB URA 0.03412 0.40049 4.96454
7 2HYR BGC GLC 0.01349 0.40447 8.19672
8 2V8W MGO 0.02948 0.40602 8.29493
9 4BKS X6C 0.007757 0.43774 16.3462
Pocket No.: 4; Query (leader) PDB : 1F76; Ligand: ORO; 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: 1f76.bio1) has 6 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 1F76; Ligand: FMN; Similar sites found: 12
This union binding pocket(no: 5) in the query (biounit: 1f76.bio4) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2GK6 ADP 0.02481 0.40998 1.78571
2 2X1L ADN 0.03161 0.40042 1.78571
3 3CXO 1N5 0.02443 0.40232 2.08333
4 3M94 M7M 0.0109 0.42059 2.1164
5 3B99 U51 0.02353 0.40314 2.67857
6 1KKR 2AS 0.03107 0.40429 2.97619
7 1JN2 SFP 0.03972 0.40542 6.32911
8 5EXK MET 0.03413 0.40271 7.55287
9 2ZL4 ALA ALA ALA ALA 0.01163 0.42899 8.16327
10 3LN9 FLC 0.04256 0.40792 8.63309
11 3IP5 ALA 0.03322 0.40454 10.119
12 5T46 MGP 0.009285 0.42731 24.2424
Pocket No.: 6; Query (leader) PDB : 1F76; Ligand: FMN; Similar sites found: 5
This union binding pocket(no: 6) in the query (biounit: 1f76.bio3) has 27 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1ZX5 LFR 0.04936 0.40503 2
2 3LGS ADE 0.03143 0.40556 4.49438
3 5O0X FAD 0.009294 0.42331 7.56014
4 3BRE C2E 0.02231 0.41235 8.03571
5 5D3X 4IP 0.02855 0.40434 17.3653
Pocket No.: 7; Query (leader) PDB : 1F76; Ligand: ORO; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 1f76.bio3) has 4 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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