Receptor
PDB id Resolution Class Description Source Keywords
1RNJ 1.7 Å EC: 3.6.1.23 CRYSTAL STRUCTURE OF INACTIVE MUTANT DUTPASE COMPLEXED WITH ANALOGUE IMIDO-DUTP ESCHERICHIA COLI JELLY ROLL ENZYME-LIGAND COMPLEX HYDROLASE
Ref.: STRUCTURAL INSIGHTS INTO THE CATALYTIC MECHANISM OF PHOSPHATE ESTER HYDROLYSIS BY DUTPASE. J.BIOL.CHEM. V. 279 42907 2004
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DUP A:777;
Valid;
none;
submit data
467.157 C9 H16 N3 O13 P3 C1[C@...
MG A:999;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
TRS A:801;
A:802;
Invalid;
Invalid;
none;
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
1RN8 1.93 Å EC: 3.6.1.23 CRYSTAL STRUCTURE OF DUTPASE COMPLEXED WITH SUBSTRATE ANALOGUE IMIDO-DUTP ESCHERICHIA COLI JELLY ROLL ENZYME-LIGAND COMPLEX HYDROLASE
Ref.: STRUCTURAL INSIGHTS INTO THE CATALYTIC MECHANISM OF PHOSPHATE ESTER HYDROLYSIS BY DUTPASE. J.BIOL.CHEM. V. 279 42907 2004
Members (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 1SEH - UMP C9 H13 N2 O8 P C1[C@@H]([....
2 1DUD Ki = 15 uM DUD C9 H14 N2 O11 P2 C1[C@@H]([....
3 1SYL - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
4 1RN8 Kd = 1 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
5 1RNJ - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
6 2HR6 Kd = 12 uM DUD C9 H14 N2 O11 P2 C1[C@@H]([....
7 2HRM Kd = 287.5 uM UC5 C10 H16 N2 O10 P2 C1[C@@H]([....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1SEH - UMP C9 H13 N2 O8 P C1[C@@H]([....
2 1DUD Ki = 15 uM DUD C9 H14 N2 O11 P2 C1[C@@H]([....
3 1SYL - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
4 1RN8 Kd = 1 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
5 1RNJ - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
6 2HR6 Kd = 12 uM DUD C9 H14 N2 O11 P2 C1[C@@H]([....
7 2HRM Kd = 287.5 uM UC5 C10 H16 N2 O10 P2 C1[C@@H]([....
50% Homology Family (26)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 204 families.
1 5NYZ - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
2 5CCO - UMP C9 H13 N2 O8 P C1[C@@H]([....
3 5CCT - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
4 4GV8 Kd = 0.32 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
5 3EHW - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
6 5H4J Ki = 0.13 uM FKM C21 H29 N3 O6 S C[C@H](c1c....
7 2HQU Kd = 1.6 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
8 3ARA ic50 = 0.32 uM MKH C24 H27 N3 O5 S c1ccc(cc1)....
9 3ARN ic50 = 3.9 uM MSJ C17 H23 N3 O5 S CC(C)(CCCO....
10 3P48 - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
11 1Q5H - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
12 4OOP - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
13 1F7N - UMP C9 H13 N2 O8 P C1[C@@H]([....
14 1F7Q - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
15 1F7P - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
16 3F4F - UMP C9 H13 N2 O8 P C1[C@@H]([....
17 1DUC - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
18 1RN8 Kd = 1 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
19 1RNJ - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
20 2HR6 Kd = 12 uM DUD C9 H14 N2 O11 P2 C1[C@@H]([....
21 2HRM Kd = 287.5 uM UC5 C10 H16 N2 O10 P2 C1[C@@H]([....
22 2OL0 - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
23 2OKE - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
24 2OL1 - UMP C9 H13 N2 O8 P C1[C@@H]([....
25 3LOJ - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
26 1SMC - DUT C9 H15 N2 O14 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 : 1RN8; 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: 1) in the query (biounit: 1rn8.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1RN8; 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: 1rn8.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1RN8; 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: 1rn8.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
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