Receptor
PDB id Resolution Class Description Source Keywords
1Q5H 2 Å EC: 3.-.-.- HUMAN DUTP PYROPHOSPHATASE COMPLEX WITH DUDP HOMO SAPIENS DNA REPAIR ENZYME-DNA INTERACTIONS HYDROLASE
Ref.: HUMAN DUTP PYROPHOSPHATASE: URACIL RECOGNITION BY A HAIRPIN AND ACTIVE SITES FORMED BY THREE SEPARATE S STRUCTURE V. 4 1077 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DUD A:779;
B:778;
C:777;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
388.162 C9 H14 N2 O11 P2 C1[C@...
MG A:999;
Part of Protein;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1Q5H 2 Å EC: 3.-.-.- HUMAN DUTP PYROPHOSPHATASE COMPLEX WITH DUDP HOMO SAPIENS DNA REPAIR ENZYME-DNA INTERACTIONS HYDROLASE
Ref.: HUMAN DUTP PYROPHOSPHATASE: URACIL RECOGNITION BY A HAIRPIN AND ACTIVE SITES FORMED BY THREE SEPARATE S STRUCTURE V. 4 1077 1996
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 218 families.
1 1Q5H - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
70% Homology Family (8)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3EHW - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
2 2HQU Kd = 1.6 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
3 3ARA ic50 = 0.32 uM MKH C24 H27 N3 O5 S c1ccc(cc1)....
4 3ARN ic50 = 3.9 uM MSJ C17 H23 N3 O5 S CC(C)(CCCO....
5 1Q5H - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
6 2OL0 - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
7 2OKE - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
8 2OL1 - UMP C9 H13 N2 O8 P 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 181 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 2HQU Kd = 1.6 uM DUP C9 H16 N3 O13 P3 C1[C@@H]([....
7 3ARA ic50 = 0.32 uM MKH C24 H27 N3 O5 S c1ccc(cc1)....
8 3ARN ic50 = 3.9 uM MSJ C17 H23 N3 O5 S CC(C)(CCCO....
9 3P48 - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
10 1Q5H - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
11 4OOP - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
12 1F7P - UDP C9 H14 N2 O12 P2 C1=CN(C(=O....
13 3F4F - UMP C9 H13 N2 O8 P C1[C@@H]([....
14 1DUC - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
15 1SEH - UMP C9 H13 N2 O8 P C1[C@@H]([....
16 1DUD Ki = 15 uM DUD C9 H14 N2 O11 P2 C1[C@@H]([....
17 1SYL - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
18 2HR6 Kd = 12 uM DUD C9 H14 N2 O11 P2 C1[C@@H]([....
19 2HRM Kd = 287.5 uM UC5 C10 H16 N2 O10 P2 C1[C@@H]([....
20 2OL0 - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
21 2OKE - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
22 2OL1 - UMP C9 H13 N2 O8 P C1[C@@H]([....
23 3H6D - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
24 3HZA - DUP C9 H16 N3 O13 P3 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: DUD; Similar ligands found: 87
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 DUT MG 0.684211 0.901408
9 UMP AF3 PO4 0.653846 0.864865
10 DUS 0.642857 0.842105
11 DUR 0.630769 0.867647
12 TYD 0.61039 0.957143
13 YYY 0.589744 0.929577
14 UDP 0.571429 0.913043
15 TTP 0.542169 0.957143
16 UM3 0.540541 0.941176
17 DCP 0.52381 0.929577
18 DU DU DU DU BRU DU DU 0.52 0.853333
19 UTP 0.512195 0.913043
20 DDN 0.506494 0.985075
21 UFP 0.493671 0.916667
22 DDU 0.485714 0.742857
23 8GD 0.477778 0.8375
24 5HU 0.469136 0.957143
25 TMP 0.469136 0.942857
26 BRU 0.469136 0.916667
27 8DD 0.467391 0.844156
28 DU4 0.465909 0.75
29 5IU 0.463415 0.916667
30 DUA 0.45977 0.797297
31 UNP 0.45977 0.887324
32 DU3 0.45977 0.794521
33 6U4 0.457447 0.857143
34 DCM 0.451219 0.915493
35 DC 0.451219 0.915493
36 DAU 0.44898 0.891892
37 TLO 0.442105 0.90411
38 TRH 0.438776 0.891892
39 18T 0.438776 0.891892
40 1JB 0.438776 0.891892
41 UAD 0.4375 0.887324
42 U5P 0.4375 0.898551
43 UDX 0.4375 0.887324
44 0FX 0.435644 0.868421
45 BVP 0.431818 0.929577
46 T3F 0.43 0.868421
47 T3Q 0.43 0.868421
48 139 0.428571 0.8125
49 ATY 0.428571 0.90411
50 8DG 0.427083 0.8375
51 T46 0.425743 0.891892
52 UDH 0.425532 0.891892
53 3R2 0.424242 0.88
54 TDX 0.424242 0.90411
55 MMF 0.421569 0.868421
56 660 0.421053 0.901408
57 GDU 0.421053 0.861111
58 UPG 0.421053 0.861111
59 GUD 0.421053 0.861111
60 URM 0.421053 0.901408
61 UFM 0.421053 0.861111
62 2KH 0.420455 0.887324
63 AZD 0.419355 0.868421
64 UPU 0.417582 0.859155
65 DWN 0.415842 0.868421
66 3YN 0.415842 0.891892
67 DGI 0.414894 0.7875
68 UMC 0.414634 0.927536
69 QDM 0.413462 0.857143
70 0N2 0.411765 0.857143
71 UPP 0.410526 0.861111
72 FNF 0.409524 0.88
73 1YF 0.409524 0.88
74 AKM 0.409524 0.848101
75 U2F 0.408163 0.815789
76 PUP 0.408163 0.942029
77 UFG 0.408163 0.815789
78 UPF 0.408163 0.815789
79 UA3 0.407407 0.884058
80 U3P 0.407407 0.884058
81 U2P 0.407407 0.898551
82 UDP UDP 0.406977 0.857143
83 3UC 0.405941 0.815789
84 4TG 0.40566 0.88
85 44P 0.404762 0.928571
86 DUX 0.404494 0.746667
87 PUA 0.4 0.846154
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1Q5H; Ligand: DUD; Similar sites found: 24
This union binding pocket(no: 1) in the query (biounit: 1q5h.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1PTR PRB 0.01459 0.4152 None
2 2F6U CIT 0.005163 0.43553 2.04082
3 5J60 FAD 0.01477 0.41173 2.72109
4 5EOB 5QQ 0.02267 0.41106 2.72109
5 1XF1 CIT 0.03006 0.40178 2.72109
6 5AOA PPI 0.0406 0.40207 3.40136
7 4JLS 3ZE 0.01094 0.42168 4.08163
8 4JD0 1KH 0.01265 0.41548 4.08163
9 1J71 THR ILE THR SER 0.01722 0.4106 5.44218
10 2F5Z FAD 0.02839 0.40091 5.44218
11 1FL2 FAD 0.01712 0.40778 6.12245
12 1TDF FAD 0.01392 0.41818 6.80272
13 1TDF NAP 0.02668 0.41818 6.80272
14 4UP3 FAD 0.01652 0.40944 6.80272
15 1TV5 ORO 0.01022 0.42233 8.16327
16 1PS9 FAD 0.02198 0.40448 8.16327
17 5M67 3D1 0.01488 0.41839 8.84354
18 3HRD FAD 0.01627 0.41066 9.52381
19 1XS1 DUT 0.00005482 0.49535 10.2041
20 2WE0 UMP 0.000000006506 0.60494 14.966
21 2J9D ADP 0.008257 0.40236 24.3697
22 4XJC TTP 0.00007138 0.49037 26.5306
23 3T64 DU3 0.00003691 0.50934 29.932
24 1SJN DUP 0.000000002102 0.68972 49.6599
Pocket No.: 2; Query (leader) PDB : 1Q5H; Ligand: DUD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1q5h.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1Q5H; Ligand: DUD; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 1q5h.bio1) has 20 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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