Receptor
PDB id Resolution Class Description Source Keywords
2Q8Z 1.8 Å EC: 4.1.1.23 CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM OROTIDINE 5'-PHOS DECARBOXYLASE COMPLEXED WITH 6-AMINO-UMP PLASMODIUM FALCIPARUM PLASMODIUM FALCIPARUM OROTIDINE 5-prime -PHOSPHATE DECARBOXYLASEUMP LYASE
Ref.: STRUCTURE-ACTIVITY RELATIONSHIPS OF C6-URIDINE DERI TARGETING PLASMODIA OROTIDINE MONOPHOSPHATE DECARBO J.MED.CHEM. V. 51 439 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
7PE A:601;
Invalid;
none;
submit data
310.384 C14 H30 O7 CCOCC...
NUP A:401;
B:401;
Valid;
Valid;
none;
none;
Ki = 2.1 uM
339.196 C9 H14 N3 O9 P C1=C(...
PEG A:701;
B:701;
Invalid;
Invalid;
none;
none;
submit data
106.12 C4 H10 O3 C(COC...
SO4 A:501;
B:501;
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
2Q8Z 1.8 Å EC: 4.1.1.23 CRYSTAL STRUCTURE OF PLASMODIUM FALCIPARUM OROTIDINE 5'-PHOS DECARBOXYLASE COMPLEXED WITH 6-AMINO-UMP PLASMODIUM FALCIPARUM PLASMODIUM FALCIPARUM OROTIDINE 5-prime -PHOSPHATE DECARBOXYLASEUMP LYASE
Ref.: STRUCTURE-ACTIVITY RELATIONSHIPS OF C6-URIDINE DERI TARGETING PLASMODIA OROTIDINE MONOPHOSPHATE DECARBO J.MED.CHEM. V. 51 439 2008
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 9 families.
1 3VI2 - HMZ C11 H12 O5 COc1ccc(c(....
2 3S9Y Ki = 16.6 uM FNU C9 H13 F N3 O9 P C([C@@H]1[....
3 2Q8Z Ki = 2.1 uM NUP C9 H14 N3 O9 P C1=C(N(C(=....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2FFC - U5P C9 H13 N2 O9 P C1=CN(C(=O....
2 3VI2 - HMZ C11 H12 O5 COc1ccc(c(....
3 3S9Y Ki = 16.6 uM FNU C9 H13 F N3 O9 P C([C@@H]1[....
4 2Q8Z Ki = 2.1 uM NUP C9 H14 N3 O9 P C1=C(N(C(=....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2FFC - U5P C9 H13 N2 O9 P C1=CN(C(=O....
2 3VI2 - HMZ C11 H12 O5 COc1ccc(c(....
3 3S9Y Ki = 16.6 uM FNU C9 H13 F N3 O9 P C([C@@H]1[....
4 2Q8Z Ki = 2.1 uM NUP C9 H14 N3 O9 P C1=C(N(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: NUP; Similar ligands found: 31
No: Ligand ECFP6 Tc MDL keys Tc
1 NUP 1 1
2 S5P 0.681818 0.917808
3 BMP 0.681818 0.971014
4 U6M 0.671642 0.928571
5 JW5 0.661765 0.915493
6 6CN 0.633803 0.902778
7 6AU 0.633803 0.928571
8 OMP 0.633803 0.928571
9 O7M 0.6 0.902778
10 O7E 0.584416 0.902778
11 FNU 0.569444 0.945205
12 BMQ 0.565217 0.873239
13 8OP 0.544304 0.842105
14 8GM 0.518987 0.894737
15 UP6 0.506849 0.824324
16 U5P 0.506849 0.927536
17 U 0.506849 0.927536
18 H2U 0.493151 0.849315
19 5FU 0.460526 0.890411
20 5BU 0.448718 0.890411
21 8OD 0.443182 0.855263
22 2OM 0.443038 0.861111
23 CAR 0.435897 0.929577
24 C 0.435897 0.929577
25 C5P 0.435897 0.929577
26 CNU 0.432099 0.902778
27 TKW 0.43038 0.943662
28 H6Y 0.428571 0.855263
29 5HM 0.419753 0.931507
30 G8D 0.41573 0.907895
31 8GT 0.406593 0.907895
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2Q8Z; Ligand: NUP; 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: 2q8z.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 2Q8Z; Ligand: NUP; 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: 2q8z.bio1) has 25 residues
No: Leader PDB Ligand Sequence Similarity
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