Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
PFU A:1;
B:1;
Valid;
Valid;
none;
none;
Ki = 0.00000079 M
339.196 C9 H14 N3 O9 P C([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: PFU; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 PFU 1 1
2 FMP 0.4875 0.760563
Similar Ligands (3D)
Ligand no: 1; Ligand: PFU; Similar ligands found: 106
No: Ligand Similarity coefficient
1 AMZ 0.9932
2 C2R 0.9788
3 AMP 0.9673
4 UP6 0.9644
5 U 0.9630
6 U5P 0.9599
7 C 0.9563
8 O7E 0.9535
9 BMP 0.9532
10 C5P 0.9532
11 TKW 0.9520
12 IMP 0.9499
13 NIA 0.9492
14 5FU 0.9485
15 NUP 0.9467
16 BMQ 0.9466
17 5BU 0.9460
18 H2U 0.9452
19 UMP 0.9436
20 MZP 0.9403
21 FNU 0.9390
22 DA 0.9381
23 5GP 0.9366
24 45A 0.9352
25 PSU 0.9349
26 16B 0.9348
27 U6M 0.9337
28 S5P 0.9319
29 5IU 0.9270
30 DCM 0.9261
31 DUS 0.9253
32 DC 0.9247
33 DU 0.9242
34 FN5 0.9228
35 6MA 0.9218
36 5CM 0.9209
37 TMP 0.9208
38 8OP 0.9208
39 UFP 0.9207
40 D5M 0.9206
41 QBT 0.9197
42 BRU 0.9193
43 LMS 0.9183
44 G 0.9182
45 JLN 0.9177
46 DDN 0.9165
47 9L3 0.9163
48 AMP MG 0.9163
49 ABM 0.9161
50 JW5 0.9151
51 CNU 0.9149
52 RVP 0.9144
53 SRA 0.9136
54 IRP 0.9136
55 6CN 0.9125
56 DI 0.9123
57 6MZ 0.9122
58 XMP 0.9120
59 U4S 0.9116
60 NMN 0.9106
61 CAR 0.9105
62 N5O 0.9103
63 NEC 0.9102
64 AS 0.9088
65 6RE 0.9080
66 UMC 0.9066
67 NCN 0.9060
68 DOC 0.9040
69 ICR 0.9028
70 AOC 0.9023
71 CH 0.9011
72 5HU 0.9010
73 DG 0.8986
74 6OG 0.8980
75 J7C 0.8969
76 93A 0.8961
77 7D5 0.8961
78 FDM 0.8960
79 EO7 0.8943
80 ZAS 0.8939
81 2DT 0.8933
82 D4M 0.8933
83 A3N 0.8931
84 DGP 0.8920
85 IMU 0.8917
86 NYM 0.8908
87 MTA 0.8891
88 FAI 0.8887
89 5HM 0.8886
90 6CG 0.8886
91 PRX 0.8885
92 71V 0.8883
93 8BR 0.8872
94 AIR 0.8807
95 8GM 0.8793
96 T3S 0.8783
97 G7M 0.8774
98 6AU 0.8765
99 ATM 0.8765
100 OMP 0.8750
101 Z8B 0.8732
102 ADP 0.8701
103 8OG 0.8698
104 GAR 0.8693
105 2OM 0.8649
106 CA0 0.8602
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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