Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:305;
A:304;
Part of Protein;
Part of Protein;
none;
none;
submit data
24.305 Mg [Mg+2...
NA A:306;
Part of Protein;
none;
submit data
22.99 Na [Na+]
UMP AF3 PO4 A:301;
Valid;
none;
submit data
485.113 n/a P(=O)...
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: UMP AF3 PO4; Similar ligands found: 26
No: Ligand ECFP6 Tc MDL keys Tc
1 UMP AF3 PO4 1 1
2 DUT MG 0.696203 0.915493
3 UMP 0.675676 0.876712
4 DU 0.675676 0.876712
5 DUD 0.653846 0.864865
6 UC5 0.632911 0.853333
7 DUN 0.617284 0.842105
8 DUT 0.60241 0.864865
9 DUP 0.595238 0.842105
10 DUS 0.584416 0.777778
11 DUR 0.547945 0.794521
12 DU DU DU DU BRU DU DU 0.528846 0.881579
13 UM3 0.47561 0.837838
14 DDU 0.441558 0.702703
15 TTP MG 0.431579 0.878378
16 DDN 0.430233 0.876712
17 DU3 0.425532 0.730769
18 DUA 0.425532 0.734177
19 UFP 0.420455 0.893333
20 DU4 0.416667 0.7125
21 DCP MG 0.416667 0.853333
22 5HU 0.41573 0.831169
23 UDP UDP 0.406593 0.835616
24 DU DU DU DU BRU DA DU 0.40146 0.788235
25 TMP 0.4 0.842105
26 BRU 0.4 0.868421
Similar Ligands (3D)
Ligand no: 1; Ligand: UMP AF3 PO4; Similar ligands found: 0
No: Ligand Similarity coefficient
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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