Receptor
PDB id Resolution Class Description Source Keywords
3P48 1.67 Å EC: 3.6.1.23 STRUCTURE OF THE YEAST DUTPASE DUT1 IN COMPLEX WITH DUMPNPP SACCHAROMYCES CEREVISIAE TRIMER BETA BARREL DUMPPNP PYROPHOSPHATASE HYDROLASE PHOSPHOPROTEIN STRUCTURAL GENOMICS ONTARIO CENTRE FOR STRPROTEOMICS OCSP
Ref.: STRUCTURE AND ACTIVITY OF THE SACCHAROMYCES CEREVIS PYROPHOSPHATASE DUT1, AN ESSENTIAL HOUSEKEEPING ENZ BIOCHEM.J. V. 437 243 2011
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
DUP B:149;
A:148;
B:148;
Valid;
Valid;
Valid;
none;
none;
none;
submit data
467.157 C9 H16 N3 O13 P3 C1[C@...
MG C:148;
A:149;
B:150;
Invalid;
Invalid;
Invalid;
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
3P48 1.67 Å EC: 3.6.1.23 STRUCTURE OF THE YEAST DUTPASE DUT1 IN COMPLEX WITH DUMPNPP SACCHAROMYCES CEREVISIAE TRIMER BETA BARREL DUMPPNP PYROPHOSPHATASE HYDROLASE PHOSPHOPROTEIN STRUCTURAL GENOMICS ONTARIO CENTRE FOR STRPROTEOMICS OCSP
Ref.: STRUCTURE AND ACTIVITY OF THE SACCHAROMYCES CEREVIS PYROPHOSPHATASE DUT1, AN ESSENTIAL HOUSEKEEPING ENZ BIOCHEM.J. V. 437 243 2011
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 3P48 - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
70% Homology Family (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 3P48 - DUP C9 H16 N3 O13 P3 C1[C@@H]([....
2 3F4F - 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: 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 : 3P48; Ligand: DUP; Similar sites found: 33
This union binding pocket(no: 1) in the query (biounit: 3p48.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5NTW 98N 0.02677 0.40059 None
2 1L1Q 9DA 0.0121 0.40566 2.04082
3 1HZP DAO 0.04109 0.40244 3.40136
4 4JB1 FAD 0.003063 0.46772 4.41176
5 4JB1 NAP 0.002947 0.46772 4.41176
6 2FXV 5GP 0.007161 0.4216 4.7619
7 5M67 ADE 0.03019 0.41585 4.7619
8 5M67 3D1 0.03032 0.41576 4.7619
9 2V2V V12 0.02726 0.41166 4.7619
10 1T3Q FAD 0.007061 0.43867 5.44218
11 4ITM ATP 0.01299 0.41063 5.44218
12 1PZM 5GP 0.01002 0.40791 5.44218
13 1JXZ BCA 0.006084 0.43101 6.12245
14 2JBH 5GP 0.00533 0.40411 8.16327
15 2UUU FAD 0.02444 0.42143 10.2041
16 2UUU PL3 0.02928 0.42143 10.2041
17 2WME NAP 0.01154 0.40484 10.2041
18 1N62 FAD 0.03666 0.40321 10.2041
19 1RC0 KT5 0.02837 0.40054 10.8844
20 3W8X FAD 0.01543 0.4279 12.2449
21 1XS1 DUT 0.00001667 0.54347 12.9252
22 5G5G FAD 0.01966 0.41986 13.6054
23 5G5G MCN 0.02089 0.41378 13.6054
24 1H6H PIB 0.01841 0.41334 13.986
25 3HRD FAD 0.008228 0.43928 14.2857
26 1OFD FMN 0.032 0.40334 14.966
27 4KQL 1SG 0.04168 0.40124 14.966
28 1OFD AKG 0.03277 0.40075 14.966
29 1L6O SER LEU LYS LEU MET THR THR VAL 0.01304 0.41055 15.7895
30 5JBE GLC GLC GLC GLC GLC 0.03336 0.40243 16.3265
31 4XJC TTP 0.00001001 0.554 19.7279
32 1FFU FAD 0.01729 0.41794 19.7279
33 2QXX TTP 0.01918 0.40093 25.1701
Pocket No.: 2; Query (leader) PDB : 3P48; 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: 3p48.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3P48; Ligand: DUP; 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: 3p48.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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