Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ALA HIS ALA F:1;
Valid;
none;
submit data
282.324 n/a O=C(N...
DU3 A:201;
B:201;
C:201;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 0.2 uM
393.436 C22 H23 N3 O4 c1ccc...
SO4 A:202;
B:202;
C:202;
C:203;
Invalid;
Invalid;
Invalid;
Invalid;
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: ALA HIS ALA; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA HIS ALA 1 1
2 ALA HIS HIS ALA 0.737705 0.926829
3 ALA HIS HIS 0.688525 0.883721
4 ALA HIS ALA LYS ALA 0.68 0.847826
5 SER HIS MET ALA GLU ILE 0.597403 0.722222
6 HIS HIS HIS HIS HIS HIS 0.514286 0.860465
7 HIS ILE ALA ALA 0.513889 0.928571
8 HIS ILE PHE SER 0.5 0.886364
9 ALA ILE HIS 0.486486 0.886364
10 GLY HIS GLY 0.478261 0.840909
11 VAL GLU GLU ASP HIS VAL ALA HIS ALA 0.474747 0.8125
12 HIS HIS HIS HIS HIS GLY SER 0.469136 0.74
13 GLY SER SER HIS HIS HIS HIS HIS 0.4625 0.698113
14 LYS HIS LYS 0.461538 0.770833
15 PHE ASN GLU LEU SER HIS LEU 0.455556 0.735849
16 ASP HIS ASP ALA HIS ALA 0.447059 0.847826
17 LYS ILE LEU HIS ARG LEU LEU GLN ASP 0.439252 0.78
18 AOZ 0.424242 0.727273
19 ACE PHE HIS ALA ALA NH2 0.413793 0.906977
20 ACE PHE HIS THR ALA NH2 0.402174 0.795918
21 8V0 0.4 0.72
Ligand no: 2; Ligand: DU3; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 DU3 1 1
2 DUA 0.609756 0.969697
3 DUR 0.585714 0.907692
4 DU4 0.576471 0.911765
5 DUS 0.5 0.7125
6 DU 0.487805 0.780822
7 UMP 0.487805 0.780822
8 DUN 0.465909 0.773333
9 DUD 0.45977 0.794521
10 UC5 0.45977 0.783784
11 DDU 0.453333 0.776119
12 DUP 0.450549 0.773333
13 DUT 0.43956 0.794521
14 UM3 0.433735 0.767123
15 DUX 0.428571 0.777778
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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