Receptor
PDB id Resolution Class Description Source Keywords
1DUD 2.3 Å EC: 3.6.1.23 DEOXYURIDINE 5'-TRIPHOSPHATE NUCLEOTIDE HYDROLASE (D-UTPASE) WITH THE SUBSTRATE ANALOGUE DEOXYURIDINE 5'-DIPHOSPHATE (D- ESCHERICHIA COLI HYDROLASE NUCLEOTIDE METABOLISM D-UTPASE SUBSTRATE ANALOGCOMPLEX
Ref.: CRYSTAL STRUCTURE OF THE ESCHERICHIA COLI DUTPASE I WITH A SUBSTRATE ANALOGUE (DUDP). NAT.STRUCT.BIOL. V. 3 532 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DUD A:153;
Valid;
none;
Ki = 15 uM
388.162 C9 H14 N2 O11 P2 C1[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: DUD; Similar ligands found: 86
No: Ligand ECFP6 Tc MDL keys Tc
1 DUD 1 1
2 DUT 0.880597 1
3 UMP 0.8 0.985075
4 DU 0.8 0.985075
5 DUP 0.739726 0.971014
6 UC5 0.71831 0.985294
7 DUN 0.69863 0.971014
8 DUS 0.642857 0.842105
9 DUR 0.630769 0.867647
10 TYD 0.61039 0.957143
11 YYY 0.589744 0.929577
12 UDP 0.571429 0.913043
13 TTP 0.542169 0.957143
14 UM3 0.540541 0.941176
15 DCP 0.52381 0.929577
16 DU DU DU DU BRU DU DU 0.52 0.853333
17 UTP 0.512195 0.913043
18 DDN 0.506494 0.985075
19 UFP 0.493671 0.916667
20 DDU 0.485714 0.742857
21 8GD 0.477778 0.8375
22 TMP 0.469136 0.942857
23 BRU 0.469136 0.916667
24 5HU 0.469136 0.957143
25 8DD 0.467391 0.844156
26 DU4 0.465909 0.75
27 5IU 0.463415 0.916667
28 UNP 0.45977 0.887324
29 DUA 0.45977 0.797297
30 DU3 0.45977 0.794521
31 6U4 0.457447 0.857143
32 DC 0.451219 0.915493
33 DCM 0.451219 0.915493
34 DAU 0.44898 0.891892
35 TLO 0.442105 0.90411
36 18T 0.438776 0.891892
37 TRH 0.438776 0.891892
38 1JB 0.438776 0.891892
39 U5P 0.4375 0.898551
40 U 0.4375 0.898551
41 UDX 0.4375 0.887324
42 UAD 0.4375 0.887324
43 0FX 0.435644 0.868421
44 BVP 0.431818 0.929577
45 T3Q 0.43 0.868421
46 T3F 0.43 0.868421
47 139 0.428571 0.8125
48 ATY 0.428571 0.90411
49 8DG 0.427083 0.8375
50 T46 0.425743 0.891892
51 UDH 0.425532 0.891892
52 TDX 0.424242 0.90411
53 3R2 0.424242 0.88
54 MMF 0.421569 0.868421
55 GUD 0.421053 0.861111
56 URM 0.421053 0.901408
57 660 0.421053 0.901408
58 UPG 0.421053 0.861111
59 UFM 0.421053 0.861111
60 GDU 0.421053 0.861111
61 2KH 0.420455 0.887324
62 AZD 0.419355 0.868421
63 UPU 0.417582 0.859155
64 3YN 0.415842 0.891892
65 DWN 0.415842 0.868421
66 DGI 0.414894 0.7875
67 UMC 0.414634 0.927536
68 QDM 0.413462 0.857143
69 0N2 0.411765 0.857143
70 UPP 0.410526 0.861111
71 AKM 0.409524 0.848101
72 FNF 0.409524 0.88
73 1YF 0.409524 0.88
74 UFG 0.408163 0.815789
75 PUP 0.408163 0.942029
76 U2F 0.408163 0.815789
77 UPF 0.408163 0.815789
78 UA3 0.407407 0.884058
79 U2P 0.407407 0.898551
80 U3P 0.407407 0.884058
81 UDP UDP 0.406977 0.857143
82 3UC 0.405941 0.815789
83 4TG 0.40566 0.88
84 44P 0.404762 0.928571
85 DUX 0.404494 0.746667
86 PUA 0.4 0.846154
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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