Receptor
PDB id Resolution Class Description Source Keywords
1DUC 2.05 Å EC: 3.6.1.23 EIAV DUTPASE DUDP/STRONTIUM COMPLEX EQUINE INFECTIOUS ANEMIA VIRUS HYDROLASE DUTPASE EIAV TRIMERIC ENZYME INHIBITOR COMPLEXASPARTYL PROTEASE
Ref.: CRYSTAL STRUCTURE OF DUTPASE FROM EQUINE INFECTIOUS VIRUS; ACTIVE SITE METAL BINDING IN A SUBSTRATE ANA COMPLEX. J.MOL.BIOL. V. 285 655 1999
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DUD A:201;
Valid;
none;
submit data
388.162 C9 H14 N2 O11 P2 C1[C@...
SR A:202;
Invalid;
none;
submit data
87.62 Sr [Sr+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1DUC 2.05 Å EC: 3.6.1.23 EIAV DUTPASE DUDP/STRONTIUM COMPLEX EQUINE INFECTIOUS ANEMIA VIRUS HYDROLASE DUTPASE EIAV TRIMERIC ENZYME INHIBITOR COMPLEXASPARTYL PROTEASE
Ref.: CRYSTAL STRUCTURE OF DUTPASE FROM EQUINE INFECTIOUS VIRUS; ACTIVE SITE METAL BINDING IN A SUBSTRATE ANA COMPLEX. J.MOL.BIOL. V. 285 655 1999
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 1DUC - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 1DUC - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
50% Homology Family (27)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 223 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 = 7.2 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 = 278.5 uM UC5 C10 H16 N2 O10 P2 C1[C@@H]([....
22 6LJJ - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
23 2OL0 - DUD C9 H14 N2 O11 P2 C1[C@@H]([....
24 2OKE - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
25 2OL1 - UMP C9 H13 N2 O8 P C1[C@@H]([....
26 3LOJ - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
27 1SMC - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: DUD; Similar ligands found: 94
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 0.693333 0.941176
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 U5F 0.506024 0.913043
22 UFP 0.493671 0.916667
23 DDU 0.485714 0.742857
24 F6G 0.482759 0.890411
25 8GD 0.477778 0.8375
26 TMP 0.469136 0.942857
27 5HU 0.469136 0.957143
28 BRU 0.469136 0.916667
29 8DD 0.467391 0.844156
30 DU4 0.465909 0.75
31 5IU 0.463415 0.916667
32 DU3 0.45977 0.794521
33 UNP 0.45977 0.887324
34 DUA 0.45977 0.797297
35 6U4 0.457447 0.857143
36 DCM 0.451219 0.915493
37 DC 0.451219 0.915493
38 DAU 0.44898 0.891892
39 TLO 0.442105 0.90411
40 18T 0.438776 0.891892
41 TRH 0.438776 0.891892
42 1JB 0.438776 0.891892
43 U5P 0.4375 0.898551
44 U 0.4375 0.898551
45 UDX 0.4375 0.887324
46 UAD 0.4375 0.887324
47 0FX 0.435644 0.868421
48 0KX 0.433333 0.90411
49 BVP 0.431818 0.929577
50 T3Q 0.43 0.868421
51 T3F 0.43 0.868421
52 139 0.428571 0.8125
53 ATY 0.428571 0.90411
54 8DG 0.427083 0.8375
55 T46 0.425743 0.891892
56 UDH 0.425532 0.891892
57 3R2 0.424242 0.88
58 TDX 0.424242 0.90411
59 9RC 0.42268 0.792683
60 MMF 0.421569 0.868421
61 UPG 0.421053 0.861111
62 GDU 0.421053 0.861111
63 660 0.421053 0.901408
64 UFM 0.421053 0.861111
65 URM 0.421053 0.901408
66 2KH 0.420455 0.887324
67 AZD 0.419355 0.868421
68 UPU 0.417582 0.859155
69 TTP MG 0.417582 0.901408
70 DWN 0.415842 0.868421
71 3YN 0.415842 0.891892
72 DGI 0.414894 0.7875
73 UMC 0.414634 0.927536
74 QDM 0.413462 0.857143
75 0N2 0.411765 0.857143
76 UPP 0.410526 0.861111
77 FNF 0.409524 0.88
78 AKM 0.409524 0.848101
79 1YF 0.409524 0.88
80 PUP 0.408163 0.942029
81 UPF 0.408163 0.815789
82 U2F 0.408163 0.815789
83 UFG 0.408163 0.815789
84 UA3 0.407407 0.884058
85 U2P 0.407407 0.898551
86 U3P 0.407407 0.884058
87 UDP UDP 0.406977 0.857143
88 3UC 0.405941 0.815789
89 4TG 0.40566 0.88
90 44P 0.404762 0.928571
91 DUX 0.404494 0.746667
92 DCP MG 0.402174 0.875
93 AWU 0.402062 0.861111
94 PUA 0.4 0.846154
Similar Ligands (3D)
Ligand no: 1; Ligand: DUD; Similar ligands found: 22
No: Ligand Similarity coefficient
1 CDP 0.9790
2 TBD 0.9720
3 CDP MG 0.9540
4 D4D 0.9430
5 ADP 0.9233
6 DAT 0.9204
7 ADX 0.9092
8 GCQ 0.9091
9 GDP 0.8888
10 IDP 0.8882
11 7D3 0.8807
12 7XL 0.8739
13 C5P 0.8692
14 FZK 0.8683
15 D4T 0.8669
16 9KE 0.8635
17 CAR 0.8609
18 FZQ 0.8603
19 A12 0.8600
20 UP6 0.8597
21 NYM 0.8571
22 9KB 0.8543
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1DUC; Ligand: DUD; 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: 1duc.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1DUC; Ligand: DUD; 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: 1duc.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1DUC; Ligand: DUD; 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: 1duc.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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