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Receptor
PDB id Resolution Class Description Source Keywords
1SYL 1.95 Å EC: 3.6.1.23 CRYSTAL STRUCTURE OF INACTIVE MUTANT DUTPASE COMPLEXED WITH DUTP ESCHERICHIA COLI ENZYME-LIGAND COMPLEX JELLY ROLL 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
DUT A:777;
Valid;
none;
submit data
468.142 C9 H15 N2 O14 P3 C1[C@...
MG A:997;
Invalid;
none;
submit data
24.305 Mg [Mg+2...
TRS A:501;
A:502;
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 (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 10 families.
1 1SJN - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
2 1SEH - UMP C9 H13 N2 O8 P C1[C@@H]([....
3 1DUD Ki = 15 uM DUD C9 H14 N2 O11 P2 C1[C@@H]([....
4 1SYL - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
5 5EDD Kd = 5.7 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
6 1SIX - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
7 5ECT Kd = 5.2 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
8 2PY4 Kd = 0.2 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
9 1SNF - UMP C9 H13 N2 O8 P C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DUT; Similar ligands found: 81
No: Ligand ECFP6 Tc MDL keys Tc
1 DUT 1 1
2 DUD 0.880597 1
3 DU 0.753623 0.985075
4 UMP 0.753623 0.985075
5 DUP 0.701299 0.971014
6 UC5 0.68 0.985294
7 DUN 0.662338 0.971014
8 TTP 0.62963 0.957143
9 DCP 0.609756 0.929577
10 DUS 0.608108 0.842105
11 UTP 0.6 0.913043
12 DUR 0.594203 0.867647
13 TYD 0.542169 0.957143
14 6U4 0.532609 0.857143
15 UDP 0.52439 0.913043
16 YYY 0.52381 0.929577
17 UM3 0.512821 0.941176
18 8DG 0.5 0.8375
19 DU DU DU DU BRU DU DU 0.485714 0.853333
20 DDN 0.481481 0.985075
21 UFP 0.46988 0.916667
22 DAU 0.46 0.891892
23 DDU 0.459459 0.742857
24 UNP 0.455556 0.887324
25 TLO 0.453608 0.90411
26 1JB 0.45 0.891892
27 TRH 0.45 0.891892
28 18T 0.45 0.891892
29 UAD 0.44898 0.887324
30 UDX 0.44898 0.887324
31 BRU 0.447059 0.916667
32 TMP 0.447059 0.942857
33 5HU 0.447059 0.957143
34 0FX 0.446602 0.868421
35 DU4 0.445652 0.75
36 5IU 0.44186 0.916667
37 T3F 0.441176 0.868421
38 T3Q 0.441176 0.868421
39 DUA 0.43956 0.797297
40 DU3 0.43956 0.794521
41 DGT 0.438776 0.7875
42 139 0.438596 0.8125
43 UDH 0.4375 0.891892
44 T46 0.436893 0.891892
45 3R2 0.435644 0.88
46 TDX 0.435644 0.90411
47 U5P 0.433735 0.898551
48 U 0.433735 0.898551
49 UFM 0.43299 0.861111
50 GDU 0.43299 0.861111
51 UPG 0.43299 0.861111
52 GUD 0.43299 0.861111
53 MMF 0.432692 0.868421
54 DCM 0.430233 0.915493
55 DC 0.430233 0.915493
56 3YN 0.427184 0.891892
57 DWN 0.427184 0.868421
58 8GD 0.427083 0.8375
59 QDM 0.424528 0.857143
60 0N2 0.423077 0.857143
61 UPP 0.42268 0.861111
62 1YF 0.420561 0.88
63 FNF 0.420561 0.88
64 AKM 0.420561 0.848101
65 UFG 0.42 0.815789
66 U2F 0.42 0.815789
67 UPF 0.42 0.815789
68 URM 0.418367 0.901408
69 8DD 0.418367 0.844156
70 660 0.418367 0.901408
71 2KH 0.417582 0.887324
72 3UC 0.417476 0.815789
73 4TG 0.416667 0.88
74 UPU 0.414894 0.859155
75 D3T 0.413043 0.929577
76 BVP 0.413043 0.929577
77 PUA 0.409836 0.846154
78 G3N 0.407767 0.888889
79 JHZ 0.407407 0.846154
80 44P 0.402299 0.928571
81 T5A 0.401709 0.804878
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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