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: 17
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 UMP 0.47619 0.76
8 DU 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
16 DUT MG 0.421053 0.74026
17 UMP AF3 PO4 0.416667 0.7125
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 0.540541 0.803922
3 ALA HIS ALA 0.478261 0.837209
4 LYS GLY HIS HIS HIS HIS HIS HIS 0.472527 0.87234
5 GLY HIS ARG PRO NH2 0.456522 0.719298
6 HIS HIS HIS HIS HIS GLY SER 0.451219 0.87234
7 LYS HIS LYS 0.447368 0.808511
8 ALA HIS HIS 0.442857 0.782609
9 GLY HIS ARG PRO 0.425532 0.694915
10 GLN GLY HIS GLY GLU 0.418605 0.87234
11 ALA HIS ALA LYS ALA 0.402299 0.808511
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3T64; Ligand: DU3; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3T64; Ligand: DU3; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3T64; Ligand: DU3; Similar sites found: 17
This union binding pocket(no: 3) in the query (biounit: 3t64.bio2) has 26 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4GC1 MAN MAN 0.01605 0.41565 1.65746
2 1SN0 T44 0.02044 0.40106 2.30769
3 2WZ5 MET 0.02327 0.40171 3.31492
4 5FUI APY 0.03255 0.40192 3.78788
5 2DHC DCE 0.03257 0.40028 3.8674
6 4FFG LBS 0.04591 0.40325 4.41989
7 4CUB GAL NAG 0.02583 0.40047 6.07735
8 2ZJ5 ADP 0.0382 0.40086 6.62983
9 4RHS SIA SIA GAL 0.02053 0.41259 7.37705
10 1DZK PRZ 0.01202 0.40492 7.64331
11 1U1J MET 0.0228 0.40753 8.28729
12 3CYQ AMU 0.0175 0.42392 9.42029
13 4C2C ALA ALA ALA 0.03208 0.40298 9.94475
14 2AWN ADP 0.008538 0.43711 12.7072
15 1G7C 5GP 0.01487 0.41167 14.9171
16 1XS1 DUT 0.005961 0.40526 16.0221
17 1Q5H DUD 0.00003691 0.50934 29.932
Pocket No.: 4; Query (leader) PDB : 3T64; Ligand: DU3; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3T64; Ligand: DU3; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3T64; Ligand: DU3; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
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