Receptor
PDB id Resolution Class Description Source Keywords
6LJ3 2 Å NON-ENZYME: OTHER FULL LENGTH ASFV DUTPASE IN COMPLEX WITH ALPHA,BETA-IMINODUT MAGNESIUM ION AFRICAN SWINE FEVER VIRUS ASFV DUTPASE ADUT VIRAL PROTEIN
Ref.: STRUCTURAL COMPARISONS OF HOST AND AFRICAN SWINE FE DUTPASES REVEAL NEW CLUES FOR INHIBITOR DEVELOPMENT J.BIOL.CHEM. 2020
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DUP A:202;
A:201;
B:202;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
467.157 C9 H16 N3 O13 P3 C1[C@...
MG C:201;
A:203;
B:201;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6KY9 1.7 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF ASFV DUTPASE AND UMP COMPLEX AFRICAN SWINE FEVER VIRUS INHIBITOR COMPLEX. DUTPASE ASFV E165R VIRAL PROTEIN HYD
Ref.: CRYSTAL STRUCTURE OF AFRICAN SWINE FEVER VIRUS DUTP REVEALS A POTENTIAL DRUG TARGET. MBIO V. 10 2019
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 6LJ3 - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
2 6LIS - UMP C9 H13 N2 O8 P C1[C@@H]([....
3 6KY9 - UMP C9 H13 N2 O8 P C1[C@@H]([....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 6LJ3 - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
2 6LIS - UMP C9 H13 N2 O8 P C1[C@@H]([....
3 6KY9 - UMP C9 H13 N2 O8 P C1[C@@H]([....
4 6KZ6 - UMP C9 H13 N2 O8 P C1[C@@H]([....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 6LJ3 - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
2 6LIS - UMP C9 H13 N2 O8 P C1[C@@H]([....
3 6KY9 - UMP C9 H13 N2 O8 P C1[C@@H]([....
4 6KZ6 - UMP C9 H13 N2 O8 P C1[C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DUP; Similar ligands found: 39
No: Ligand ECFP6 Tc MDL keys Tc
1 DUP 1 1
2 DUN 0.816901 1
3 DU 0.742857 0.956522
4 UMP 0.742857 0.956522
5 DUD 0.739726 0.971014
6 DUT 0.701299 0.971014
7 UC5 0.671053 0.957143
8 DUT MG 0.62963 0.914286
9 0KX 0.614458 0.931507
10 DUS 0.6 0.820513
11 UMP AF3 PO4 0.595238 0.842105
12 DUR 0.585714 0.842857
13 2KH 0.585366 0.915493
14 UM3 0.506329 0.914286
15 DU DU DU DU BRU DU DU 0.495238 0.831169
16 DDN 0.47561 0.956522
17 DU4 0.472527 0.730769
18 BRU 0.458824 0.891892
19 DDU 0.453333 0.722222
20 DU3 0.450549 0.773333
21 DUA 0.450549 0.776316
22 TYD 0.449438 0.930556
23 UFP 0.447059 0.891892
24 TMP 0.44186 0.916667
25 5HU 0.44186 0.930556
26 5IU 0.436782 0.891892
27 UNP 0.434783 0.915493
28 YYY 0.433333 0.90411
29 UDP 0.431818 0.887324
30 TTP 0.430108 0.930556
31 DCM 0.425287 0.890411
32 DC 0.425287 0.890411
33 UTP 0.417582 0.887324
34 DCP 0.414894 0.90411
35 U5F 0.413043 0.887324
36 U 0.411765 0.873239
37 U5P 0.411765 0.873239
38 BVP 0.408602 0.90411
39 DZ4 0.40404 0.820513
Similar Ligands (3D)
Ligand no: 1; Ligand: DUP; Similar ligands found: 14
No: Ligand Similarity coefficient
1 MG TTP 0.9430
2 ANP 0.9039
3 7D4 0.8940
4 FZQ 0.8841
5 2TM 0.8798
6 CTP 0.8797
7 ATP 0.8755
8 FZK 0.8750
9 3AT 0.8719
10 HF4 0.8636
11 AHX 0.8630
12 AGS 0.8579
13 ACP 0.8558
14 8DG 0.8512
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6KY9; Ligand: UMP; Similar sites found with APoc: 12
This union binding pocket(no: 1) in the query (biounit: 6ky9.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
1 4B0H DUR 7.63889
2 4B0H DUR 7.63889
3 2WE0 UMP 11.1111
4 3P48 DUP 34.6939
5 3P48 DUP 34.6939
6 4GV8 DUP 36.8421
7 4GV8 DUP 36.8421
8 4GV8 DUP 36.8421
9 1SJN DUP 38.2353
10 1SJN DUP 38.2353
11 6HDE DUP 39.4737
12 1F7K UMP 47.7941
Pocket No.: 2; Query (leader) PDB : 6KY9; Ligand: UMP; Similar sites found with APoc: 12
This union binding pocket(no: 2) in the query (biounit: 6ky9.bio1) has 53 residues
No: Leader PDB Ligand Sequence Similarity
1 4B0H DUR 7.63889
2 4B0H DUR 7.63889
3 2WE0 UMP 11.1111
4 3P48 DUP 34.6939
5 3P48 DUP 34.6939
6 4GV8 DUP 36.8421
7 4GV8 DUP 36.8421
8 4GV8 DUP 36.8421
9 1SJN DUP 38.2353
10 1SJN DUP 38.2353
11 6HDE DUP 39.4737
12 1F7K UMP 47.7941
Pocket No.: 3; Query (leader) PDB : 6KY9; Ligand: UMP; Similar sites found with APoc: 10
This union binding pocket(no: 3) in the query (biounit: 6ky9.bio1) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 4B0H DUR 7.63889
2 4B0H DUR 7.63889
3 2WE0 UMP 11.1111
4 3P48 DUP 34.6939
5 3P48 DUP 34.6939
6 4GV8 DUP 36.8421
7 1SJN DUP 38.2353
8 1SJN DUP 38.2353
9 6HDE DUP 39.4737
10 1F7K UMP 47.7941
APoc FAQ
Feedback