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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 n/a n/a n/a n/a
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
Ligand no: 1; Ligand: UMP AF3 PO4; Similar ligands found: 0
No: Ligand ECFP6 Tc MDL keys Tc
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: 25
This union binding pocket(no: 1) in the query (biounit: 4dl8.bio1) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 6CB2 OLC 0.689655
2 4UCC ZKW 2.14592
3 3KP6 SAL 2.64901
4 5N26 CPT 3.2967
5 2CIX CEJ 3.44828
6 4RW3 PLM 3.44828
7 3O01 DXC 3.7931
8 4URX FK1 3.7931
9 1KNY KAN 3.95257
10 3HP9 CF1 4.13793
11 5X3R 7Y3 4.39024
12 3ZVS MLI 5
13 5F74 AMP 5.10204
14 5U97 PIT 5.17241
15 4Q0A 4OA 5.17241
16 5MIL DUP 7.42574
17 4WMY 3S6 7.58621
18 6GMN F4E 12.3711
19 5HVA DUP 12.8571
20 4O4Z N2O 12.987
21 5HX1 UMP 13.0435
22 5C1M OLC 13.6
23 3I0O SMI 13.7931
24 5XNA SHV 28.2609
25 4OGQ 7PH 35.4839
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