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: 11
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 GLY HIS ARG PRO NH2 0.451613 0.736842
5 GLY HIS ARG PRO 0.445652 0.736842
6 HIS HIS HIS HIS HIS GLY SER 0.444444 0.875
7 ALA HIS HIS 0.442857 0.787234
8 8V0 0.432836 0.854167
9 HIS HIS HIS HIS HIS HIS 0.424658 0.804348
10 GLN GLY HIS GLY GLU 0.418605 0.893617
11 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: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3t64.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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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