Receptor
PDB id Resolution Class Description Source Keywords
4OOP 1.5 Å EC: 3.6.1.23 ARABIDOPSIS THALIANA DUTPASE WITH WITH MAGNESIUM AND ALPHA,B DUTP ARABIDOPSIS THALIANA DUTPASE HYDROLYSIS DUTP HYDROLASE
Ref.: STRUCTURAL INSIGHTS INTO THE MECHANISM DEFINING SUB AFFINITY IN ARABIDOPSIS THALIANA DUTPASE: THE ROLE TRYPTOPHAN 93 IN LIGAND ORIENTATION. BMC RES NOTES V. 8 784 2015
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
MG A:202;
C:201;
Invalid;
Invalid;
none;
none;
submit data
24.305 Mg [Mg+2...
DUP B:202;
B:203;
A:201;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
467.157 C9 H16 N3 O13 P3 C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4OOP 1.5 Å EC: 3.6.1.23 ARABIDOPSIS THALIANA DUTPASE WITH WITH MAGNESIUM AND ALPHA,B DUTP ARABIDOPSIS THALIANA DUTPASE HYDROLYSIS DUTP HYDROLASE
Ref.: STRUCTURAL INSIGHTS INTO THE MECHANISM DEFINING SUB AFFINITY IN ARABIDOPSIS THALIANA DUTPASE: THE ROLE TRYPTOPHAN 93 IN LIGAND ORIENTATION. BMC RES NOTES V. 8 784 2015
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 4OOP - DUP C9 H16 N3 O13 P3 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 4OOP - DUP C9 H16 N3 O13 P3 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: DUP; Similar ligands found: 35
No: Ligand ECFP6 Tc MDL keys Tc
1 DUP 1 1
2 DUN 0.816901 1
3 DU 0.742857 0.956522
4 UMP 0.742857 0.956522
5 DUD 0.739726 0.971014
6 DUT 0.701299 0.971014
7 UC5 0.671053 0.957143
8 DUT MG 0.621951 0.876712
9 DUS 0.6 0.820513
10 UMP AF3 PO4 0.595238 0.842105
11 DUR 0.585714 0.842857
12 2KH 0.585366 0.915493
13 UM3 0.506329 0.914286
14 DU DU DU DU BRU DU DU 0.495238 0.831169
15 DDN 0.47561 0.956522
16 DU4 0.472527 0.730769
17 BRU 0.458824 0.891892
18 DDU 0.453333 0.722222
19 DUA 0.450549 0.776316
20 DU3 0.450549 0.773333
21 TYD 0.449438 0.930556
22 UFP 0.447059 0.891892
23 5HU 0.44186 0.930556
24 TMP 0.44186 0.916667
25 5IU 0.436782 0.891892
26 UNP 0.434783 0.915493
27 YYY 0.433333 0.90411
28 UDP 0.431818 0.887324
29 TTP 0.430108 0.930556
30 DC 0.425287 0.890411
31 DCM 0.425287 0.890411
32 UTP 0.417582 0.887324
33 DCP 0.414894 0.90411
34 U5P 0.411765 0.873239
35 BVP 0.408602 0.90411
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4OOP; Ligand: DUP; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4oop.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4OOP; Ligand: DUP; 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: 4oop.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4OOP; Ligand: DUP; Similar sites found: 32
This union binding pocket(no: 3) in the query (biounit: 4oop.bio1) has 24 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4NOS H2B 0.02335 0.4094 2.40964
2 3W5J GDP 0.0262 0.41131 4.21687
3 2JB2 FAD 0.01392 0.40335 4.21687
4 2JB2 PHE 0.0151 0.40271 4.21687
5 2G50 ALA 0.0332 0.40087 4.21687
6 4Z2S NDG 0.0313 0.40213 4.22535
7 4Z2S NAG 0.0313 0.40213 4.22535
8 5HJQ I3P 0.002826 0.45901 4.81928
9 2PL3 ADP 0.01991 0.40635 4.81928
10 1JJ7 ADP 0.02065 0.41719 5.42169
11 1XPJ TLA 0.01456 0.41701 5.55556
12 4KJU 1RH 0.01668 0.4141 5.81395
13 4CU1 H4B 0.004566 0.45057 6.0241
14 5JCJ 6JM 0.01387 0.41878 6.0241
15 2CBZ ATP 0.01976 0.4184 6.0241
16 1Q8S MAN MMA 0.03317 0.40064 6.0241
17 1WS5 MMA 0.01908 0.41004 6.76692
18 4X7R UDP 0.008828 0.40109 7.83133
19 2J5V PCA 0.02651 0.40102 8.43373
20 4G86 BNT 0.02723 0.40101 9.03614
21 2QV7 ADP 0.004204 0.42271 9.63855
22 1QH5 GSH 0.006948 0.43843 10.8434
23 4GUT FAD 0.01857 0.40385 11.2903
24 4HSU FAD 0.01894 0.40183 11.2903
25 1YXM ADE 0.02418 0.40658 12.0482
26 2I80 G1L 0.01003 0.41294 13.253
27 5TE1 7A2 0.01518 0.41232 17.4699
28 3BY9 SIN 0.01279 0.42517 18.0723
29 3RC3 ANP 0.02312 0.40306 18.6747
30 1XS1 DUT 0.00004353 0.48137 19.2771
31 4XJC TTP 0.00006623 0.47402 21.0843
32 1P0Z FLC 0.02669 0.40398 25.9542
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