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Receptor
PDB id Resolution Class Description Source Keywords
2D4N 1.53 Å EC: 3.6.1.23 CRYSTAL STRUCTURE OF M-PMV DUTPASE COMPLEXED WITH DUPNPP, SU ANALOGUE MASON-PFIZER MONKEY VIRUS JELLY ROLL HYDROLASE
Ref.: FLEXIBLE SEGMENTS MODULATE CO-FOLDING OF DUTPASE AN NUCLEOCAPSID PROTEINS. NUCLEIC ACIDS RES. V. 35 495 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:999;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
DUP A:777;
Valid;
none;
Kd = 1.2 uM
467.157 C9 H16 N3 O13 P3 C1[C@...
TRS A:1001;
Invalid;
none;
submit data
122.143 C4 H12 N O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2D4N 1.53 Å EC: 3.6.1.23 CRYSTAL STRUCTURE OF M-PMV DUTPASE COMPLEXED WITH DUPNPP, SU ANALOGUE MASON-PFIZER MONKEY VIRUS JELLY ROLL HYDROLASE
Ref.: FLEXIBLE SEGMENTS MODULATE CO-FOLDING OF DUTPASE AN NUCLEOCAPSID PROTEINS. NUCLEIC ACIDS RES. V. 35 495 2007
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 2D4N Kd = 1.2 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2D4N Kd = 1.2 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2D4N Kd = 1.2 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DUP; Similar ligands found: 34
No: Ligand ECFP6 Tc MDL keys Tc
1 DUP 1 1
2 DUN 0.816901 1
3 UMP 0.742857 0.956522
4 DU 0.742857 0.956522
5 DUD 0.739726 0.971014
6 DUT 0.701299 0.971014
7 UC5 0.671053 0.957143
8 DUS 0.6 0.820513
9 DUR 0.585714 0.842857
10 2KH 0.585366 0.915493
11 UM3 0.506329 0.914286
12 DU DU DU DU BRU DU DU 0.495238 0.831169
13 DDN 0.47561 0.956522
14 DU4 0.472527 0.730769
15 BRU 0.458824 0.891892
16 DDU 0.453333 0.722222
17 DUA 0.450549 0.776316
18 DU3 0.450549 0.773333
19 TYD 0.449438 0.930556
20 UFP 0.447059 0.891892
21 TMP 0.44186 0.916667
22 5HU 0.44186 0.930556
23 5IU 0.436782 0.891892
24 UNP 0.434783 0.915493
25 YYY 0.433333 0.90411
26 UDP 0.431818 0.887324
27 TTP 0.430108 0.930556
28 DC 0.425287 0.890411
29 DCM 0.425287 0.890411
30 UTP 0.417582 0.887324
31 DCP 0.414894 0.90411
32 U 0.411765 0.873239
33 U5P 0.411765 0.873239
34 BVP 0.408602 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2D4N; Ligand: DUP; Similar sites found with APoc: 12
This union binding pocket(no: 1) in the query (biounit: 2d4n.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 4YG0 GAL NAG GAL BGC 1.97368
2 3ND6 ATP 1.97368
3 3W9F I3P 4.60526
4 6HOY TSN 4.60526
5 1XS1 DUT 6.57895
6 5HV7 RBL 8.55263
7 3GXW SIN 11.6505
8 3FXU TSU 13.8158
9 2QXX TTP 23.0263
10 5CCO UMP 43.4211
11 1Q5H DUD 43.5374
12 5Y5Q DUT 44.0789
Pocket No.: 2; Query (leader) PDB : 2D4N; Ligand: DUP; 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: 2d4n.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 2D4N; Ligand: DUP; 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: 2d4n.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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