Receptor
PDB id Resolution Class Description Source Keywords
1XS1 1.8 Å EC: 3.5.4.13 DCTP DEAMINASE FROM ESCHERICHIA COLI IN COMPLEX WITH DUTP ESCHERICHIA COLI DCTP DEAMINASE NUCLEOTIDE METABOLISM TRIMER HYDROLASE
Ref.: STRUCTURES OF DCTP DEAMINASE FROM ESCHERICHIA COLI WITH BOUND SUBSTRATE AND PRODUCT: REACTION MECHANISM AND DETERMINANTS OF MONO- AND BIFUNCTIONALITY FOR A FAMILY OF ENZYMES J.BIOL.CHEM. V. 280 3051 2005
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DUT A:1194;
D:4194;
A:2194;
B:3194;
D:5194;
E:6194;
Valid;
Valid;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
none;
none;
submit data
468.142 C9 H15 N2 O14 P3 C1[C@...
MG A:1195;
D:4195;
A:2195;
B:3195;
D:5195;
E:6195;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1XS1 1.8 Å EC: 3.5.4.13 DCTP DEAMINASE FROM ESCHERICHIA COLI IN COMPLEX WITH DUTP ESCHERICHIA COLI DCTP DEAMINASE NUCLEOTIDE METABOLISM TRIMER HYDROLASE
Ref.: STRUCTURES OF DCTP DEAMINASE FROM ESCHERICHIA COLI WITH BOUND SUBSTRATE AND PRODUCT: REACTION MECHANISM AND DETERMINANTS OF MONO- AND BIFUNCTIONALITY FOR A FAMILY OF ENZYMES J.BIOL.CHEM. V. 280 3051 2005
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2V9X - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
2 1XS1 - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
3 1XS6 - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 2V9X - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
2 1XS1 - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
3 1XS6 - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
50% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1 families.
1 2V9X - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
2 1XS1 - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
3 1XS6 - DUT C9 H15 N2 O14 P3 C1[C@@H]([....
4 2QXX - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
5 4XJC - TTP C10 H17 N2 O14 P3 CC1=CN(C(=....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: DUT; Similar ligands found: 82
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 DUT MG 0.62963 0.901408
10 DCP 0.609756 0.929577
11 DUS 0.608108 0.842105
12 UMP AF3 PO4 0.60241 0.864865
13 UTP 0.6 0.913043
14 DUR 0.594203 0.867647
15 TYD 0.542169 0.957143
16 6U4 0.532609 0.857143
17 UDP 0.52439 0.913043
18 YYY 0.52381 0.929577
19 UM3 0.512821 0.941176
20 8DG 0.5 0.8375
21 DU DU DU DU BRU DU DU 0.485714 0.853333
22 DDN 0.481481 0.985075
23 UFP 0.46988 0.916667
24 DAU 0.46 0.891892
25 DDU 0.459459 0.742857
26 UNP 0.455556 0.887324
27 TLO 0.453608 0.90411
28 TRH 0.45 0.891892
29 18T 0.45 0.891892
30 1JB 0.45 0.891892
31 UDX 0.44898 0.887324
32 UAD 0.44898 0.887324
33 5HU 0.447059 0.957143
34 BRU 0.447059 0.916667
35 TMP 0.447059 0.942857
36 0FX 0.446602 0.868421
37 DU4 0.445652 0.75
38 5IU 0.44186 0.916667
39 T3F 0.441176 0.868421
40 T3Q 0.441176 0.868421
41 DU3 0.43956 0.794521
42 DUA 0.43956 0.797297
43 DGT 0.438776 0.7875
44 139 0.438596 0.8125
45 UDH 0.4375 0.891892
46 T46 0.436893 0.891892
47 3R2 0.435644 0.88
48 TDX 0.435644 0.90411
49 U5P 0.433735 0.898551
50 UFM 0.43299 0.861111
51 GUD 0.43299 0.861111
52 UPG 0.43299 0.861111
53 GDU 0.43299 0.861111
54 MMF 0.432692 0.868421
55 DCM 0.430233 0.915493
56 DC 0.430233 0.915493
57 3YN 0.427184 0.891892
58 DWN 0.427184 0.868421
59 8GD 0.427083 0.8375
60 QDM 0.424528 0.857143
61 0N2 0.423077 0.857143
62 UPP 0.42268 0.861111
63 FNF 0.420561 0.88
64 1YF 0.420561 0.88
65 AKM 0.420561 0.848101
66 UPF 0.42 0.815789
67 UFG 0.42 0.815789
68 U2F 0.42 0.815789
69 660 0.418367 0.901408
70 URM 0.418367 0.901408
71 8DD 0.418367 0.844156
72 2KH 0.417582 0.887324
73 3UC 0.417476 0.815789
74 4TG 0.416667 0.88
75 UPU 0.414894 0.859155
76 D3T 0.413043 0.929577
77 BVP 0.413043 0.929577
78 PUA 0.409836 0.846154
79 G3N 0.407767 0.888889
80 JHZ 0.407407 0.846154
81 44P 0.402299 0.928571
82 T5A 0.401709 0.804878
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1XS1; Ligand: DUT; Similar sites found: 22
This union binding pocket(no: 1) in the query (biounit: 1xs1.bio2) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3EHG ATP 0.009796 0.41176 None
2 3B6R CRN 0.03395 0.40156 1.03627
3 4NOS H4B 0.0197 0.4136 2.07254
4 4DYG MES 0.01515 0.40588 3.10881
5 2Z9I GLY ALA THR VAL 0.03147 0.40384 3.62694
6 2J73 GLC GLC GLC 0.02915 0.40515 3.8835
7 2XI7 XI7 0.006098 0.40991 4.34783
8 1ECM TSA 0.01571 0.40994 4.58716
9 2OL1 UMP 0.0001486 0.48685 4.7619
10 2HQU DUP 0.00002025 0.50856 5.4878
11 4B0H DUR 0.001297 0.47913 6.94444
12 4GV8 DUP 0.00001235 0.53588 7.10059
13 2WE0 UMP 0.0000013 0.60478 9.84456
14 1Q5H DUD 0.00005482 0.49535 10.2041
15 3F4F UMP 0.0004156 0.42904 11.3772
16 3P48 DUP 0.00001667 0.54347 12.9252
17 3T64 DU3 0.005961 0.40526 16.0221
18 4OOP DUP 0.00004353 0.48137 19.2771
19 1SJN DUP 0.00002247 0.51798 20
20 1DUC DUD 0.0009112 0.47186 25.3731
21 1F7K UMP 0.0009536 0.45994 26.4706
22 1RN8 DUP 0.003904 0.43082 43.4211
Pocket No.: 2; Query (leader) PDB : 1XS1; Ligand: DUT; 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: 1xs1.bio3) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 1XS1; Ligand: DUT; 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: 1xs1.bio3) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 1XS1; Ligand: DUT; Similar sites found: 11
This union binding pocket(no: 4) in the query (biounit: 1xs1.bio1) has 23 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4AIA ADK 0.008213 0.41492 None
2 1RZX ACE VAL LYS GLU SER LEU VAL 0.03221 0.4002 3.06122
3 1O9U ADZ 0.03592 0.40767 3.10881
4 2CFI ZZZ 0.0219 0.40267 3.10881
5 3JUT GTQ 0.03965 0.41218 5.38462
6 5E5U MLI 0.001091 0.49798 10.3627
7 4CU1 H4B 0.01963 0.41341 10.8808
8 4CFT H4B 0.02008 0.41284 10.8808
9 2JBM SRT 0.006412 0.44725 11.9171
10 1XVB BHL BHL 0.03631 0.40006 19.4118
11 1PKK DCP 0.001054 0.46312 48.1865
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