Receptor
PDB id Resolution Class Description Source Keywords
5JO0 1.8 Å EC: 1.1.1.267 STRUCTURE OF PLASMODIUM FALCIPARUM DXR IN COMPLEX WITH A BET SUBSTITUTED FOSMIDOMYCIN ANALOGUE, LC56 AND MANGANESE PLASMODIUM FALCIPARUM 3D7 ENZYME-INHIBITOR COMPLEX MEP PATHWAY ISOPRENOID BIOSYNTHESOXIDOREDUCTASE
Ref.: TARGETING AN AROMATIC HOTSPOT IN PLASMODIUM FALCIPA 1-DEOXY-D-XYLULOSE-5-PHOSPHATE REDUCTOISOMERASE WIT BETA-ARYLPROPYL ANALOGUES OF FOSMIDOMYCIN. CHEMMEDCHEM V. 11 2024 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL B:504;
A:503;
B:505;
B:503;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
92.094 C3 H8 O3 C(C(C...
EDO A:507;
A:505;
A:504;
B:508;
B:507;
A:508;
A:506;
B:506;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
62.068 C2 H6 O2 C(CO)...
6LR A:509;
Invalid;
none;
submit data
87.12 C4 H9 N O C1COC...
MN A:502;
B:502;
Part of Protein;
Part of Protein;
none;
none;
submit data
54.938 Mn [Mn+2...
L56 A:501;
B:501;
Valid;
Valid;
none;
none;
ic50 = 0.05 uM
329.329 C15 H24 N O5 P Cc1cc...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KP7 2 Å EC: 1.1.1.267 STRUCTURE OF PLASMODIUM ISPC IN COMPLEX WITH A BETA-THIA-ISO DERIVATIVE OF FOSMIDOMYCIN PLASMODIUM FALCIPARUM DXP PATHWAY DRUG OPTIMIZATION NON-COVALENT INHIBITION MALTUBERCULOSIS ROSSMANN FOLD REDUCTOISOMERASE NADPH BINDINAPICOPLAST OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR COMPLEX
Ref.: ISPC AS TARGET FOR ANTIINFECTIVE DRUG DISCOVERY: SY ENANTIOMERIC SEPARATION, AND STRUCTURAL BIOLOGY OF FOSMIDOMYCIN THIA ISOSTERS. J.MED.CHEM. V. 56 8151 2013
Members (13)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4Y6P ic50 = 0.069 uM R77 C15 H24 N O5 P CN(C(=O)C[....
2 5JMP ic50 = 0.067 uM LC7 C14 H21 F N O5 P CN(C(=O)C[....
3 5JMW ic50 = 0.175 uM L50 C15 H24 N O5 P Cc1ccc(cc1....
4 5JBI ic50 = 0.12 uM 6J8 C15 H24 N O6 P CN(C(=O)C[....
5 4Y6R ic50 = 3.3 uM RF7 C11 H16 N O5 P CN(C(=O)C[....
6 4KP7 ic50 = 9.4 nM 1UQ C10 H14 N O5 P S CN(C(=O)CS....
7 4GAE Ki = 0.013 uM FOQ C10 H15 N2 O5 P CC(=O)N(CC....
8 4Y67 ic50 = 0.117 uM RC5 C14 H22 N O5 P CN(C(=O)C[....
9 5JO0 ic50 = 0.05 uM L56 C15 H24 N O5 P Cc1cccc(c1....
10 5JAZ ic50 = 0.28 uM LC5 C18 H24 N O5 P CN(C(=O)C[....
11 4Y6S ic50 = 9.3 uM 48S C12 H18 N O5 P Cc1ccc(cc1....
12 5JC1 ic50 = 0.15 uM 6JB C15 H24 N O6 P CN(C(=O)C[....
13 5JNL ic50 = 0.27 uM L54 C15 H21 F3 N O5 P CN(C(=O)C[....
70% Homology Family (16)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3WQR ic50 = 0.02 uM LSX C12 H18 N O6 P CN(C(=O)CC....
2 3WQS ic50 = 0.05 uM KBK C11 H16 N O7 P CN(C(=O)CO....
3 3WQQ ic50 = 0.01 uM IB3 C12 H18 N O5 P Cc1ccc(cc1....
4 4Y6P ic50 = 0.069 uM R77 C15 H24 N O5 P CN(C(=O)C[....
5 5JMP ic50 = 0.067 uM LC7 C14 H21 F N O5 P CN(C(=O)C[....
6 5JMW ic50 = 0.175 uM L50 C15 H24 N O5 P Cc1ccc(cc1....
7 5JBI ic50 = 0.12 uM 6J8 C15 H24 N O6 P CN(C(=O)C[....
8 4Y6R ic50 = 3.3 uM RF7 C11 H16 N O5 P CN(C(=O)C[....
9 4KP7 ic50 = 9.4 nM 1UQ C10 H14 N O5 P S CN(C(=O)CS....
10 4GAE Ki = 0.013 uM FOQ C10 H15 N2 O5 P CC(=O)N(CC....
11 4Y67 ic50 = 0.117 uM RC5 C14 H22 N O5 P CN(C(=O)C[....
12 5JO0 ic50 = 0.05 uM L56 C15 H24 N O5 P Cc1cccc(c1....
13 5JAZ ic50 = 0.28 uM LC5 C18 H24 N O5 P CN(C(=O)C[....
14 4Y6S ic50 = 9.3 uM 48S C12 H18 N O5 P Cc1ccc(cc1....
15 5JC1 ic50 = 0.15 uM 6JB C15 H24 N O6 P CN(C(=O)C[....
16 5JNL ic50 = 0.27 uM L54 C15 H21 F3 N O5 P CN(C(=O)C[....
50% Homology Family (43)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2JCV ic50 = 80 nM FOM C4 H10 N O5 P C(CN(C=O)O....
2 3ZHZ ic50 = 19 uM FM7 C23 H20 Cl2 F3 N2 O5 P c1ccc(c(c1....
3 2JD1 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
4 2JCX ic50 = 80 nM FOM C4 H10 N O5 P C(CN(C=O)O....
5 4AIC ic50 = 80 nM FOM C4 H10 N O5 P C(CN(C=O)O....
6 4OOE Ki = 14 nM FOM C4 H10 N O5 P C(CN(C=O)O....
7 4RCV - DE2 C4 H8 O3 CC(=O)[C@H....
8 2Y1F ic50 = 15 uM 34F C10 H12 Cl2 N O5 P c1cc(c(cc1....
9 3ZI0 ic50 = 13 uM FM8 C19 H19 Cl2 N4 O5 P c1ccc(c(c1....
10 4A03 ic50 = 160 nM F98 C5 H12 N O5 P CC(=O)N(CC....
11 2Y1D - 34F C10 H12 Cl2 N O5 P c1cc(c(cc1....
12 2Y1G ic50 = 0.7 uM FM5 C11 H14 Cl2 N O5 P CC(=O)N(CC....
13 4OOF Ki = 60 nM FOM C4 H10 N O5 P C(CN(C=O)O....
14 2JD0 - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
15 3WQR ic50 = 0.02 uM LSX C12 H18 N O6 P CN(C(=O)CC....
16 3WQS ic50 = 0.05 uM KBK C11 H16 N O7 P CN(C(=O)CO....
17 3WQQ ic50 = 0.01 uM IB3 C12 H18 N O5 P Cc1ccc(cc1....
18 3ANL ic50 = 4.6 uM SYC C6 H8 N O3 P c1ccnc(c1)....
19 2EGH Ki = 38 nM FOM C4 H10 N O5 P C(CN(C=O)O....
20 1T1S ic50 = 7 uM CBQ C6 H9 Cl N2 O6 P2 c1cc(ncc1C....
21 1ONP - FOM C4 H10 N O5 P C(CN(C=O)O....
22 3ANM ic50 = 0.84 uM SYD C12 H12 N O3 P c1ccc(cc1)....
23 1JVS - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
24 1Q0H Ki ~ 21 nM FOM C4 H10 N O5 P C(CN(C=O)O....
25 1T1R ic50 = 4 uM IMB C10 H12 N2 O6 P2 c1ccc2c(c1....
26 1Q0Q - NDP C21 H30 N7 O17 P3 c1nc(c2c(n....
27 3R0I ic50 = 0.12 uM C0K C11 H14 F2 N O5 P CN(C(=O)CC....
28 3ANN ic50 = 15.9 uM SYE C10 H10 N O3 P c1ccc2c(c1....
29 3A06 ic50 ~ 100 nM FOM C4 H10 N O5 P C(CN(C=O)O....
30 3A14 - MPD C6 H14 O2 C[C@@H](CC....
31 4Y6P ic50 = 0.069 uM R77 C15 H24 N O5 P CN(C(=O)C[....
32 5JMP ic50 = 0.067 uM LC7 C14 H21 F N O5 P CN(C(=O)C[....
33 5JMW ic50 = 0.175 uM L50 C15 H24 N O5 P Cc1ccc(cc1....
34 5JBI ic50 = 0.12 uM 6J8 C15 H24 N O6 P CN(C(=O)C[....
35 4Y6R ic50 = 3.3 uM RF7 C11 H16 N O5 P CN(C(=O)C[....
36 4KP7 ic50 = 9.4 nM 1UQ C10 H14 N O5 P S CN(C(=O)CS....
37 4GAE Ki = 0.013 uM FOQ C10 H15 N2 O5 P CC(=O)N(CC....
38 4Y67 ic50 = 0.117 uM RC5 C14 H22 N O5 P CN(C(=O)C[....
39 5JO0 ic50 = 0.05 uM L56 C15 H24 N O5 P Cc1cccc(c1....
40 5JAZ ic50 = 0.28 uM LC5 C18 H24 N O5 P CN(C(=O)C[....
41 4Y6S ic50 = 9.3 uM 48S C12 H18 N O5 P Cc1ccc(cc1....
42 5JC1 ic50 = 0.15 uM 6JB C15 H24 N O6 P CN(C(=O)C[....
43 5JNL ic50 = 0.27 uM L54 C15 H21 F3 N O5 P CN(C(=O)C[....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: L56; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 L56 1 1
2 LC7 0.734375 0.875
3 6JB 0.712121 0.877193
4 L50 0.704918 0.980392
5 RC5 0.677419 0.960784
6 6J8 0.646154 0.877193
7 L54 0.602941 0.907407
8 R77 0.58209 0.960784
9 LC5 0.519481 0.890909
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4KP7; Ligand: 1UQ; 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: 4kp7.bio1) has 49 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4KP7; Ligand: 1UQ; 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: 4kp7.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4KP7; Ligand: NAP; 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: 4kp7.bio1) has 48 residues
No: Leader PDB Ligand Sequence Similarity
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