Receptor
PDB id Resolution Class Description Source Keywords
4HKP 1.75 Å EC: 4.1.1.23 CRYSTAL STRUCTURE OF HUMAN OROTIDINE 5'-MONOPHOSPHATE DECARB COMPLEXED WITH CMP-N3-OXIDE HOMO SAPIENS ALPHA-BETA BARREL DECARBOXYLASE LYASE-LYASE INHIBITOR COMP
Ref.: NOVEL CYTIDINE-BASED OROTIDINE-5'-MONOPHOSPHATE DECARBOXYLASE INHIBITORS WITH AN UNUSUAL TWIST. J.MED.CHEM. V. 55 9988 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
16B A:305;
Valid;
none;
submit data
339.196 C9 H14 N3 O9 P C1=CN...
GOL A:301;
A:302;
A:303;
B:301;
B:302;
B:303;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
TKW A:304;
B:304;
Valid;
Valid;
none;
none;
submit data
339.196 C9 H14 N3 O9 P C1=C(...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4HKP 1.75 Å EC: 4.1.1.23 CRYSTAL STRUCTURE OF HUMAN OROTIDINE 5'-MONOPHOSPHATE DECARB COMPLEXED WITH CMP-N3-OXIDE HOMO SAPIENS ALPHA-BETA BARREL DECARBOXYLASE LYASE-LYASE INHIBITOR COMP
Ref.: NOVEL CYTIDINE-BASED OROTIDINE-5'-MONOPHOSPHATE DECARBOXYLASE INHIBITORS WITH AN UNUSUAL TWIST. J.MED.CHEM. V. 55 9988 2012
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 4HKP - TKW C9 H14 N3 O9 P C1=C(C(=NC....
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 = 0.0000251 mM 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 = 0.0000251 mM 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
Ligand no: 1; Ligand: 16B; Similar ligands found: 39
No: Ligand ECFP6 Tc MDL keys Tc
1 16B 1 1
2 C 0.676471 0.930556
3 C5P 0.676471 0.930556
4 CAR 0.676471 0.930556
5 CDP 0.538462 0.917808
6 U 0.534247 0.901408
7 U5P 0.534247 0.901408
8 TKW 0.533333 0.917808
9 5HM 0.519481 0.881579
10 CTP 0.518519 0.917808
11 HF4 0.518519 0.917808
12 2TM 0.506024 0.881579
13 0RC 0.476744 0.846154
14 7XL 0.476744 0.868421
15 ICR 0.474359 0.851351
16 5FU 0.467532 0.842105
17 C2G 0.460674 0.88
18 5BU 0.455696 0.842105
19 C C 0.455556 0.878378
20 C5G 0.446809 0.868421
21 CTN 0.444444 0.783784
22 AR3 0.444444 0.783784
23 CDC 0.44086 0.785714
24 C C C C 0.44086 0.866667
25 CNU 0.439024 0.878378
26 CDM 0.43617 0.825
27 CXY 0.427083 0.868421
28 H2U 0.423077 0.826667
29 UDP 0.421687 0.888889
30 44P 0.419753 0.853333
31 2KH 0.418605 0.890411
32 UP6 0.417722 0.876712
33 S5P 0.4125 0.820513
34 U6M 0.407407 0.876712
35 UTP 0.406977 0.888889
36 PMT 0.40367 0.807229
37 JW5 0.402439 0.864865
38 U5F 0.402299 0.888889
39 I5A 0.4 0.77027
Ligand no: 2; Ligand: TKW; Similar ligands found: 29
No: Ligand ECFP6 Tc MDL keys Tc
1 TKW 1 1
2 5HM 0.681159 0.958333
3 C5P 0.591549 0.985507
4 CAR 0.591549 0.985507
5 C 0.591549 0.985507
6 16B 0.533333 0.917808
7 5FU 0.513514 0.890411
8 CDP 0.4875 0.971429
9 5BU 0.480519 0.890411
10 U5P 0.48 0.927536
11 U 0.48 0.927536
12 HF4 0.46988 0.971429
13 CTP 0.46988 0.971429
14 CNU 0.4625 0.929577
15 ICR 0.461538 0.849315
16 F01 0.458333 0.8
17 2TM 0.44186 0.931507
18 UP6 0.441558 0.875
19 NUP 0.43038 0.943662
20 BMP 0.417722 0.915493
21 S5P 0.417722 0.866667
22 7XL 0.41573 0.917808
23 0RC 0.41573 0.893333
24 H2U 0.410256 0.849315
25 JW5 0.407407 0.915493
26 FNU 0.407407 0.893333
27 8GM 0.406977 0.92
28 C2G 0.402174 0.930556
29 CDC 0.4 0.82716
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4HKP; Ligand: TKW; 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: 4hkp.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4HKP; Ligand: 16B; 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: 4hkp.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4HKP; Ligand: TKW; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4hkp.bio1) has 24 residues
No: Leader PDB Ligand Sequence Similarity
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