Receptor
PDB id Resolution Class Description Source Keywords
2QCG 1.75 Å EC: 4.1.1.23 CRYSTAL STRUCTURE OF THE OROTIDINE-5'-MONOPHOSPHATE DECARBOX DOMAIN OF HUMAN UMP SYNTHASE BOUND TO 5-BROMO-UMP HOMO SAPIENS UMP SYNTHASE DECARBOXYLASE CATALYTIC PROFICIENCY LYASE
Ref.: STRUCTURES OF THE HUMAN OROTIDINE-5'-MONOPHOSPHATE DECARBOXYLASE SUPPORT A COVALENT MECHANISM AND PROV FRAMEWORK FOR DRUG DESIGN. STRUCTURE V. 16 82 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
5BU A:1;
B:2;
 Valid;
Valid;
 none;
none;
 submit data
403.077 C9 H12 Br N2 O9 P C1=C(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3MI2 1.2 Å EC: 4.1.1.23 CRYSTAL STRUCTURE OF HUMAN OROTIDINE-5'-MONOPHOSPHATE DECARB COMPLEXED WITH PYRAZOFURIN MONOPHOSPHATE HOMO SAPIENS UMP SYNTHASE OROTIDINE 5-prime -MONOPHOSPHATE DECARBOXYLASE PYRAMONOPHOSPHATE LYASE
Ref.: STRUCTURAL DETERMINANTS FOR THE INHIBITORY LIGANDS OROTIDINE-5'-MONOPHOSPHATE DECARBOXYLASE. BIOORG.MED.CHEM. V. 18 4032 2010
Members (14)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3EWZ ic50 = 79 uM CNU C10 H12 N3 O9 P C1=C(C(=O)....
2 3EX2 ic50 ~ 200 uM 6CN C10 H12 N3 O9 P C1=C(N(C(=....
3 2QCG - 5BU C9 H12 Br N2 O9 P C1=C(C(=O)....
4 3MI2 Ki = 0.00000079 M PFU C9 H14 N3 O9 P C([C@@H]1[....
5 3L0N ic50 = 1680 uM S5P C9 H13 N2 O9 P S C1=C(N(C(=....
6 2QCL - OMP C10 H13 N2 O11 P C1=C(N(C(=....
7 3L0K ic50 = 24 uM 6AU C11 H15 N2 O10 P CC(=O)C1=C....
8 3EWY - U5P C9 H13 N2 O9 P C1=CN(C(=O....
9 3EX1 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
10 3EX4 - BMP C9 H13 N2 O10 P C1=C(N(C(=....
11 2QCF - 5FU C9 H12 F N2 O9 P C1=C(C(=O)....
12 2QCM - JW5 C10 H15 N2 O10 P C1=C(N(C(=....
13 2QCH - UMP C9 H13 N2 O8 P C1[C@@H]([....
14 3EWX - BMP C9 H13 N2 O10 P C1=C(N(C(=....
70% Homology Family (15)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3EWZ ic50 = 79 uM CNU C10 H12 N3 O9 P C1=C(C(=O)....
2 3EX2 ic50 ~ 200 uM 6CN C10 H12 N3 O9 P C1=C(N(C(=....
3 2QCG - 5BU C9 H12 Br N2 O9 P C1=C(C(=O)....
4 3MI2 Ki = 0.00000079 M PFU C9 H14 N3 O9 P C([C@@H]1[....
5 3L0N ic50 = 1680 uM S5P C9 H13 N2 O9 P S C1=C(N(C(=....
6 2QCL - OMP C10 H13 N2 O11 P C1=C(N(C(=....
7 3L0K ic50 = 24 uM 6AU C11 H15 N2 O10 P CC(=O)C1=C....
8 3EWY - U5P C9 H13 N2 O9 P C1=CN(C(=O....
9 3EX1 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
10 3EX4 - BMP C9 H13 N2 O10 P C1=C(N(C(=....
11 2QCF - 5FU C9 H12 F N2 O9 P C1=C(C(=O)....
12 2QCM - JW5 C10 H15 N2 O10 P C1=C(N(C(=....
13 2QCH - UMP C9 H13 N2 O8 P C1[C@@H]([....
14 3EWX - BMP C9 H13 N2 O10 P C1=C(N(C(=....
15 4HKP - TKW C9 H14 N3 O9 P C1=C(C(=NC....
50% Homology Family (18)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3EWZ ic50 = 79 uM CNU C10 H12 N3 O9 P C1=C(C(=O)....
2 3EX2 ic50 ~ 200 uM 6CN C10 H12 N3 O9 P C1=C(N(C(=....
3 2QCG - 5BU C9 H12 Br N2 O9 P C1=C(C(=O)....
4 3MI2 Ki = 0.00000079 M PFU C9 H14 N3 O9 P C([C@@H]1[....
5 3L0N ic50 = 1680 uM S5P C9 H13 N2 O9 P S C1=C(N(C(=....
6 2QCL - OMP C10 H13 N2 O11 P C1=C(N(C(=....
7 3L0K ic50 = 24 uM 6AU C11 H15 N2 O10 P CC(=O)C1=C....
8 3EWY - U5P C9 H13 N2 O9 P C1=CN(C(=O....
9 3EX1 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
10 3EX4 - BMP C9 H13 N2 O10 P C1=C(N(C(=....
11 2QCF - 5FU C9 H12 F N2 O9 P C1=C(C(=O)....
12 2QCM - JW5 C10 H15 N2 O10 P C1=C(N(C(=....
13 2QCH - UMP C9 H13 N2 O8 P C1[C@@H]([....
14 3EWX - BMP C9 H13 N2 O10 P C1=C(N(C(=....
15 1DQX Ki = 9 pM BMP C9 H13 N2 O10 P C1=C(N(C(=....
16 3GDT - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
17 3GDL - UP6 C8 H12 N3 O9 P C1=NN(C(=O....
18 4HKP - TKW C9 H14 N3 O9 P C1=C(C(=NC....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 5BU; Similar ligands found: 49
No: Ligand ECFP6 Tc MDL keys Tc
1 5BU 1 1
2 BUP 0.757143 0.985714
3 5FU 0.69697 0.971429
4 CNU 0.647887 0.902778
5 GPU 0.621212 0.819444
6 BRU 0.575342 0.917808
7 U 0.56338 0.927536
8 U5P 0.56338 0.927536
9 5GW 0.505882 0.890411
10 CAR 0.486842 0.876712
11 C 0.486842 0.876712
12 C5P 0.486842 0.876712
13 H2U 0.486486 0.849315
14 TKW 0.480519 0.890411
15 UP6 0.48 0.824324
16 5HM 0.468354 0.855263
17 4GW 0.467391 0.866667
18 FNU 0.461538 0.918919
19 16B 0.455696 0.842105
20 S5P 0.454545 0.866667
21 BMP 0.454545 0.915493
22 BMQ 0.453333 0.873239
23 5UD 0.450704 0.833333
24 NUP 0.448718 0.890411
25 U6M 0.448718 0.928571
26 6CN 0.444444 0.902778
27 UDP 0.444444 0.914286
28 ICR 0.443038 0.776316
29 JW5 0.443038 0.915493
30 44P 0.443038 0.876712
31 2KH 0.440476 0.888889
32 UNP 0.430233 0.888889
33 2GW 0.43 0.853333
34 UTP 0.428571 0.914286
35 6AU 0.426829 0.928571
36 OMP 0.426829 0.928571
37 U5F 0.423529 0.914286
38 2OM 0.419753 0.861111
39 5IU 0.414634 0.891892
40 GPK 0.413333 0.794521
41 UDP UDP 0.409639 0.885714
42 UFP 0.407407 0.891892
43 8GM 0.406977 0.822785
44 O7M 0.406977 0.902778
45 UPU 0.404494 0.887324
46 TMP 0.402439 0.84
47 5HU 0.402439 0.828947
48 1GW 0.401869 0.820513
49 GPQ 0.4 0.794521
Similar Ligands (3D)
Ligand no: 1; Ligand: 5BU; Similar ligands found: 66
No: Ligand Similarity coefficient
1 O7E 0.9720
2 5CM 0.9617
3 CH 0.9571
4 UMP 0.9565
5 DUS 0.9536
6 IMP 0.9528
7 QBT 0.9520
8 AMP 0.9493
9 PFU 0.9460
10 DU 0.9458
11 PSU 0.9454
12 FDM 0.9442
13 2DT 0.9433
14 D4M 0.9433
15 C2R 0.9415
16 DDN 0.9402
17 5GP 0.9398
18 DCM 0.9355
19 DC 0.9348
20 FN5 0.9343
21 8OP 0.9317
22 DOC 0.9308
23 DA 0.9299
24 8BR 0.9279
25 NYM 0.9233
26 9L3 0.9205
27 U4S 0.9202
28 UMC 0.9197
29 NMN 0.9196
30 IRP 0.9193
31 FMP 0.9189
32 IMU 0.9189
33 T3S 0.9155
34 D5M 0.9152
35 DI 0.9151
36 U1S 0.9149
37 71V 0.9140
38 NCN 0.9136
39 G 0.9135
40 XMP 0.9118
41 DGP 0.9107
42 DG 0.9107
43 NIA 0.9105
44 BVP 0.9085
45 FAI 0.9082
46 AIR 0.9078
47 AS 0.9074
48 AMZ 0.9073
49 8OG 0.9062
50 ATM 0.9055
51 U3S 0.9028
52 A3N 0.9024
53 G7M 0.9018
54 U2S 0.8999
55 NEC 0.8961
56 6RE 0.8944
57 6MA 0.8927
58 6OG 0.8924
59 IRN 0.8874
60 N5O 0.8843
61 NWQ 0.8754
62 7D5 0.8730
63 MTA 0.8718
64 GAR 0.8687
65 PRX 0.8668
66 MTE 0.8629
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3MI2; Ligand: PFU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 3mi2.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3MI2; Ligand: PFU; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 3mi2.bio1) has 47 residues
No: Leader PDB Ligand Sequence Similarity
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