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 = 0.2 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 = 0.2 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 = 0.2 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 (2D)
Ligand no: 1; Ligand: ALA HIS ALA; Similar ligands found: 18
No: Ligand ECFP6 Tc MDL keys Tc
1 ALA HIS ALA 1 1
2 ALA HIS HIS ALA 0.962963 0.951219
3 ALA HIS HIS 0.688525 0.883721
4 ALA HIS ALA LYS ALA 0.68 0.847826
5 HIS ILE ALA ALA 0.513889 0.928571
6 HIS ILE PHE SER 0.5 0.886364
7 ALA ILE HIS 0.486486 0.886364
8 GLY HIS GLY 0.478261 0.840909
9 VAL GLU GLU ASP HIS VAL ALA HIS ALA 0.474747 0.8125
10 HIS HIS HIS HIS HIS GLY SER 0.469136 0.74
11 GLY SER SER HIS HIS HIS HIS HIS 0.4625 0.698113
12 LYS HIS LYS 0.461538 0.770833
13 LYS GLY HIS HIS HIS HIS HIS HIS 0.461538 0.795455
14 ASP HIS ASP ALA HIS ALA 0.447059 0.847826
15 AOZ 0.424242 0.727273
16 ACE PHE HIS ALA ALA NH2 0.413793 0.906977
17 ACE PHE HIS THR ALA NH2 0.402174 0.795918
18 8V0 0.4 0.72
Ligand no: 2; Ligand: DU3; Similar ligands found: 17
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 UMP 0.487805 0.780822
7 DU 0.487805 0.780822
8 DUN 0.465909 0.773333
9 UC5 0.45977 0.783784
10 DUD 0.45977 0.794521
11 DDU 0.453333 0.776119
12 DUP 0.450549 0.773333
13 DUT 0.43956 0.794521
14 DUT MG 0.434783 0.791667
15 UM3 0.433735 0.767123
16 DUX 0.428571 0.777778
17 UMP AF3 PO4 0.425532 0.730769
Similar Ligands (3D)
Ligand no: 1; Ligand: ALA HIS ALA; Similar ligands found: 0
No: Ligand Similarity coefficient
Ligand no: 2; Ligand: DU3; Similar ligands found: 0
No: Ligand Similarity coefficient
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: 3
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
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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3t64.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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