Receptor
PDB id Resolution Class Description Source Keywords
2Y8C 2.1 Å EC: 3.6.1.23 PLASMODIUM FALCIPARUM DUTPASE IN COMPLEX WITH A TRITYL LIGAN PLASMODIUM FALCIPARUM HYDROLASE MALARIA
Ref.: BETA-BRANCHED ACYCLIC NUCLEOSIDE ANALOGUES AS INHIB PLASMODIUM FALCIPARUM DUTPASE BIOORG.MED.CHEM. V. 19 2378 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DUQ A:400;
B:400;
C:400;
Valid;
Valid;
Valid;
none;
none;
none;
Ki = 0.4 uM
513.584 C30 H31 N3 O5 c1ccc...
SO4 A:1168;
C:1168;
Invalid;
Invalid;
none;
none;
submit data
96.063 O4 S [O-]S...
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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: DUQ; Similar ligands found: 1
No: Ligand ECFP6 Tc MDL keys Tc
1 DUQ 1 1
Similar Ligands (3D)
Ligand no: 1; Ligand: DUQ; Similar ligands found: 1
No: Ligand Similarity coefficient
1 DUA 0.8555
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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