Receptor
PDB id Resolution Class Description Source Keywords
3EWZ 1.4 Å EC: 4.1.1.23 HUMAN OROTIDYL-5'-MONOPHOSPHATE DECARBOXYLASE IN COMPLEX WIT UMP HOMO SAPIENS DECARBOXYLASE TIM BARREL UNUSUAL CATALYSIS ALTERNATIVE SPDISEASE MUTATION GLYCOSYLTRANSFERASE LYASE MULTIFUNCTIONENZYME POLYMORPHISM PYRIMIDINE BIOSYNTHESIS TRANSFERASE
Ref.: LYS314 IS A NUCLEOPHILE IN NON-CLASSICAL REACTIONS OROTIDINE-5'-MONOPHOSPHATE DECARBOXYLASE CHEMISTRY V. 15 6619 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CNU B:481;
B:482;
B:483;
B:484;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
ic50 = 79 uM
349.191 C10 H12 N3 O9 P C1=C(...
SO4 A:481;
D:481;
Invalid;
Invalid;
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
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: CNU; Similar ligands found: 39
No: Ligand ECFP6 Tc MDL keys Tc
1 CNU 1 1
2 5FU 0.666667 0.902778
3 5BU 0.647887 0.902778
4 U 0.540541 0.941176
5 U5P 0.540541 0.941176
6 6CN 0.5 0.971014
7 BUP 0.5 0.890411
8 5GW 0.47191 0.929577
9 5HM 0.469136 0.917808
10 D1M 0.467532 0.777778
11 TKW 0.4625 0.929577
12 S5P 0.455696 0.878378
13 CAR 0.45 0.915493
14 C 0.45 0.915493
15 C5P 0.45 0.915493
16 H2U 0.448718 0.861111
17 FNU 0.444444 0.855263
18 44P 0.444444 0.888889
19 UP6 0.443038 0.861111
20 16B 0.439024 0.878378
21 BMP 0.4375 0.928571
22 4GW 0.4375 0.90411
23 BMQ 0.435897 0.885714
24 5UD 0.432432 0.77027
25 U6M 0.432099 0.942029
26 NUP 0.432099 0.902778
27 UDP 0.428571 0.927536
28 D1J 0.428571 0.736842
29 JW5 0.426829 0.928571
30 ICR 0.426829 0.810811
31 UTP 0.413793 0.927536
32 6AU 0.411765 0.942029
33 OMP 0.411765 0.942029
34 2KH 0.409091 0.901408
35 U5F 0.409091 0.927536
36 2OM 0.404762 0.873239
37 2GW 0.403846 0.890411
38 UNP 0.4 0.901408
39 8OP 0.4 0.805195
Similar Ligands (3D)
Ligand no: 1; Ligand: CNU; Similar ligands found: 59
No: Ligand Similarity coefficient
1 5IU 0.9679
2 BRU 0.9522
3 5HU 0.9486
4 TMP 0.9453
5 UFP 0.9440
6 5CM 0.9428
7 IMP 0.9395
8 QBT 0.9390
9 NCN 0.9356
10 NMN 0.9351
11 2DT 0.9349
12 AMP 0.9342
13 D4M 0.9339
14 FMP 0.9323
15 5GP 0.9319
16 8GM 0.9312
17 IMU 0.9278
18 FDM 0.9267
19 8OG 0.9230
20 XMP 0.9222
21 BVP 0.9219
22 G 0.9219
23 UMP 0.9218
24 CH 0.9213
25 IRP 0.9198
26 71V 0.9191
27 DA 0.9187
28 9L3 0.9175
29 PFU 0.9149
30 DGP 0.9109
31 DG 0.9109
32 G7M 0.9102
33 NYM 0.9102
34 T3S 0.9102
35 6MA 0.9081
36 DU 0.9077
37 PSU 0.9073
38 DI 0.9058
39 AS 0.9048
40 D5M 0.9048
41 DUS 0.9038
42 NEC 0.9031
43 NIA 0.9026
44 C2R 0.9006
45 DCM 0.8998
46 DC 0.8996
47 FN5 0.8993
48 AMZ 0.8992
49 N5O 0.8968
50 DDN 0.8950
51 ATM 0.8921
52 DOC 0.8899
53 UMC 0.8845
54 6RE 0.8789
55 J7C 0.8787
56 MTE 0.8768
57 7D5 0.8637
58 MTA 0.8634
59 GDP 0.8603
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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