Receptor
PDB id Resolution Class Description Source Keywords
3T70 1.8 Å EC: 3.6.1.23 5'-DIPHENYL NUCLEOSIDE INHIBITORS OF PLASMODIUM FALCIPARUM D PLASMODIUM FALCIPARUM DUTP BINDING NUCLEUS HYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: DESIGN, SYNTHESIS, AND EVALUATION OF 5'-DIPHENYL NU ANALOGUES AS INHIBITORS OF THE PLASMODIUM FALCIPARU DUTPASE. CHEMMEDCHEM V. 6 1816 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DU4 A:400;
B:400;
C:400;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 0.5 uM
407.462 C23 H25 N3 O4 C[N@]...
GLY HIS GLY F:1;
Valid;
none;
submit data
254.27 n/a O=C(N...
SO4 A:182;
B:182;
B:183;
B:184;
C:182;
C:183;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
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
3T64 1.65 Å EC: 3.6.1.23 5'-DIPHENYL NUCLEOSIDE INHIBITORS OF PLASMODIUM FALCIPARUM D PLASMODIUM FALCIPARUM 3D7 HYDROLASE DUTP BINDING NUCLEUS HYDROLASE-HYDROLASE INHIBICOMPLEX
Ref.: DESIGN, SYNTHESIS, AND EVALUATION OF 5'-DIPHENYL NU ANALOGUES AS INHIBITORS OF THE PLASMODIUM FALCIPARU DUTPASE. CHEMMEDCHEM V. 6 1816 2011
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 2Y8C Ki = 0.4 uM DUQ C30 H31 N3 O5 c1ccc(cc1)....
2 3T60 Ki = 1.8 uM DUA C28 H27 N3 O4 c1ccc(cc1)....
3 1VYQ Ki = 4.98 uM DUX C28 H25 F N2 O4 c1ccc(cc1)....
4 3T64 Ki = 0.2 uM DU3 C22 H23 N3 O4 c1ccc(cc1)....
5 3T70 Ki = 0.5 uM DU4 C23 H25 N3 O4 C[N@](C[C@....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2Y8C Ki = 0.4 uM DUQ C30 H31 N3 O5 c1ccc(cc1)....
2 3T60 Ki = 1.8 uM DUA C28 H27 N3 O4 c1ccc(cc1)....
3 1VYQ Ki = 4.98 uM DUX C28 H25 F N2 O4 c1ccc(cc1)....
4 3T64 Ki = 0.2 uM DU3 C22 H23 N3 O4 c1ccc(cc1)....
5 3T70 Ki = 0.5 uM DU4 C23 H25 N3 O4 C[N@](C[C@....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2Y8C Ki = 0.4 uM DUQ C30 H31 N3 O5 c1ccc(cc1)....
2 3T60 Ki = 1.8 uM DUA C28 H27 N3 O4 c1ccc(cc1)....
3 1VYQ Ki = 4.98 uM DUX C28 H25 F N2 O4 c1ccc(cc1)....
4 3T64 Ki = 0.2 uM DU3 C22 H23 N3 O4 c1ccc(cc1)....
5 3T70 Ki = 0.5 uM DU4 C23 H25 N3 O4 C[N@](C[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DU4; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 DU4 1 1
2 DU3 0.576471 0.911765
3 DUR 0.569444 0.826087
4 DUA 0.505618 0.885714
5 DUS 0.487805 0.695122
6 DDU 0.48 0.779412
7 DU 0.47619 0.76
8 UMP 0.47619 0.76
9 DUP 0.472527 0.730769
10 DUD 0.465909 0.75
11 DUN 0.455556 0.730769
12 UC5 0.449438 0.74026
13 DUT 0.445652 0.75
14 UM3 0.440476 0.723684
15 DUX 0.434783 0.756757
Ligand no: 2; Ligand: GLY HIS GLY; Similar ligands found: 12
No: Ligand ECFP6 Tc MDL keys Tc
1 GLY HIS GLY 1 1
2 GLY SER SER HIS HIS HIS HIS HIS 0.533333 0.823529
3 ALA HIS ALA 0.478261 0.840909
4 ALA HIS HIS ALA 0.464789 0.782609
5 GLY HIS ARG PRO NH2 0.451613 0.736842
6 GLY HIS ARG PRO 0.445652 0.736842
7 HIS HIS HIS HIS HIS GLY SER 0.444444 0.875
8 ALA HIS HIS 0.442857 0.787234
9 8V0 0.432836 0.854167
10 HIS HIS HIS HIS HIS HIS 0.424658 0.804348
11 GLN GLY HIS GLY GLU 0.418605 0.893617
12 LYS HIS LYS 0.417722 0.833333
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3T64; Ligand: DU3; 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: 3t64.bio2) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3T64; Ligand: DU3; 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: 3t64.bio2) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3T64; Ligand: DU3; 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: 3t64.bio2) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3T64; Ligand: DU3; Similar sites found with APoc: 6
This union binding pocket(no: 4) in the query (biounit: 3t64.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 6KZ6 UMP 37.5691
2 6KZ6 UMP 37.5691
3 6KZ6 UMP 37.5691
4 6KY9 UMP 38.5965
5 6KY9 UMP 38.5965
6 6KY9 UMP 38.5965
Pocket No.: 5; Query (leader) PDB : 3T64; Ligand: DU3; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3t64.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3T64; Ligand: DU3; Similar sites found with APoc: 1
This union binding pocket(no: 6) in the query (biounit: 3t64.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 6KY9 UMP 38.5965
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