Receptor
PDB id Resolution Class Description Source Keywords
4DKB 1.83 Å EC: 3.6.1.23 CRYSTAL STRUCTURE OF TRYPANOSOMA BRUCEI DUTPASE WITH DUPNP A TRYPANOSOMA BRUCEI ALL ALPHA NTP PYROPHOSPHOHYDROLASE ALL ALPHA NTP PYROPHOSPHHYDROLASE-HYDROLASE INHIBITOR COMPLEX
Ref.: ON THE CATALYTIC MECHANISM OF DIMERIC DUTPASES. BIOCHEM.J. V. 456 81 2013
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
CA A:302;
A:301;
Part of Protein;
Part of Protein;
none;
none;
submit data
40.078 Ca [Ca+2...
DUN A:303;
Valid;
none;
submit data
387.177 C9 H15 N3 O10 P2 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DL8 1.7 Å EC: 3.6.1.23 CRYSTAL STRUCTURE OF TRYPANOSOMA BRUCEI DUTPASE WITH DUMP, P [ALF3-OPO3] TRANSITION STATE ANALOGUE, MG2+, AND NA+ TRYPANOSOMA BRUCEI ALL ALPHA NTP PYROPHOSPHOHYDROLASE ALL ALPHA NTP PYROPHOSPHHYDROLASE
Ref.: ON THE CATALYTIC MECHANISM OF DIMERIC DUTPASES. BIOCHEM.J. V. 456 81 2013
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4DK4 - DUN C9 H15 N3 O10 P2 C1[C@@H]([....
2 4DLC - UMP C9 H13 N2 O8 P C1[C@@H]([....
3 4DL8 - UMP AF3 PO4 n/a n/a
4 4DKB - DUN C9 H15 N3 O10 P2 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 16 families.
1 4DK4 - DUN C9 H15 N3 O10 P2 C1[C@@H]([....
2 4DLC - UMP C9 H13 N2 O8 P C1[C@@H]([....
3 4DL8 - UMP AF3 PO4 n/a n/a
4 4DKB - DUN C9 H15 N3 O10 P2 C1[C@@H]([....
50% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 2CJE - DUN C9 H15 N3 O10 P2 C1[C@@H]([....
2 2YB0 Kd = 140 uM DUR C9 H12 N2 O5 C1[C@@H]([....
3 2YAZ Kd = 7.3 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
4 2YAY Kd = 0.8 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
5 4DK4 - DUN C9 H15 N3 O10 P2 C1[C@@H]([....
6 4DLC - UMP C9 H13 N2 O8 P C1[C@@H]([....
7 4DL8 - UMP AF3 PO4 n/a n/a
8 4DKB - DUN C9 H15 N3 O10 P2 C1[C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DUN; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 DUN 1 1
2 DUP 0.816901 1
3 UMP 0.75 0.956522
4 DU 0.75 0.956522
5 UC5 0.69863 0.957143
6 DUD 0.69863 0.971014
7 DUT 0.662338 0.971014
8 DUT MG 0.632911 0.914286
9 DUS 0.625 0.820513
10 UMP AF3 PO4 0.617284 0.842105
11 DUR 0.588235 0.842857
12 DU DU DU DU BRU DU DU 0.509804 0.831169
13 UM3 0.506494 0.914286
14 0KX 0.488636 0.931507
15 DDN 0.475 0.956522
16 DDU 0.472222 0.722222
17 DU3 0.465909 0.773333
18 DUA 0.465909 0.776316
19 UNP 0.465909 0.915493
20 2KH 0.45977 0.915493
21 BRU 0.457831 0.891892
22 DU4 0.455556 0.730769
23 UFP 0.445783 0.891892
24 5HU 0.440476 0.930556
25 TMP 0.440476 0.916667
26 5IU 0.435294 0.891892
27 DCM 0.423529 0.890411
28 DC 0.423529 0.890411
29 TYD 0.41573 0.930556
30 U 0.409639 0.873239
31 U5P 0.409639 0.873239
32 BVP 0.406593 0.90411
33 YYY 0.4 0.90411
Similar Ligands (3D)
Ligand no: 1; Ligand: DUN; Similar ligands found: 10
No: Ligand Similarity coefficient
1 UDP 0.9317
2 CDP 0.9274
3 44P 0.9108
4 ADP 0.9081
5 DAT 0.9041
6 ADX 0.8904
7 GCQ 0.8849
8 AP2 0.8702
9 GDP 0.8649
10 0RC 0.8647
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DL8; Ligand: UMP AF3 PO4; 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: 4dl8.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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