Receptor
PDB id Resolution Class Description Source Keywords
2WE0 2.01 Å EC: 3.6.1.23 EBV DUTPASE MUTANT CYS4SER HUMAN HERPESVIRUS 4 DUTPASE MONOMER HYDROLASE HUMAN HERPES VIRUS EPSTEIN- BARR VIRUS NUCLEOTIDE METABOLISM
Ref.: THE FLEXIBLE MOTIF V OF EPSTEIN-BARR VIRUS DEOXYURIDINE 5'-TRIPHOSPHATE PYROPHOSPHATASE IS ESSENTIAL FOR CATALYSIS. J.BIOL.CHEM. V. 284 25280 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:1258;
Invalid;
none;
submit data
96.063 O4 S [O-]S...
TEO A:1259;
Invalid;
none;
submit data
132.072 C4 H4 O5 C(=C(...
UMP A:1257;
Valid;
none;
Kd = 37 uM
308.182 C9 H13 N2 O8 P C1[C@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2WE0 2.01 Å EC: 3.6.1.23 EBV DUTPASE MUTANT CYS4SER HUMAN HERPESVIRUS 4 DUTPASE MONOMER HYDROLASE HUMAN HERPES VIRUS EPSTEIN- BARR VIRUS NUCLEOTIDE METABOLISM
Ref.: THE FLEXIBLE MOTIF V OF EPSTEIN-BARR VIRUS DEOXYURIDINE 5'-TRIPHOSPHATE PYROPHOSPHATASE IS ESSENTIAL FOR CATALYSIS. J.BIOL.CHEM. V. 284 25280 2009
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 20 families.
1 2WE1 - UMP C9 H13 N2 O8 P C1[C@@H]([....
2 2WE0 Kd = 37 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
3 2BSY - UMP C9 H13 N2 O8 P C1[C@@H]([....
4 2WE3 - DUT MG n/a n/a
5 2WE2 - UMP C9 H13 N2 O8 P C1[C@@H]([....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 16 families.
1 2WE1 - UMP C9 H13 N2 O8 P C1[C@@H]([....
2 2WE0 Kd = 37 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
3 2BSY - UMP C9 H13 N2 O8 P C1[C@@H]([....
4 2WE3 - DUT MG n/a n/a
5 2WE2 - UMP C9 H13 N2 O8 P 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 10 families.
1 2WE1 - UMP C9 H13 N2 O8 P C1[C@@H]([....
2 2WE0 Kd = 37 uM UMP C9 H13 N2 O8 P C1[C@@H]([....
3 2BSY - UMP C9 H13 N2 O8 P C1[C@@H]([....
4 2WE3 - DUT MG n/a n/a
5 2WE2 - UMP C9 H13 N2 O8 P C1[C@@H]([....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: UMP; Similar ligands found: 53
No: Ligand ECFP6 Tc MDL keys Tc
1 UMP 1 1
2 DU 1 1
3 DUD 0.8 0.985075
4 UC5 0.772727 0.970588
5 DUT 0.753623 0.985075
6 DUN 0.75 0.956522
7 DUP 0.742857 0.956522
8 DUS 0.692308 0.853333
9 DUT MG 0.684932 0.914286
10 DUR 0.683333 0.852941
11 UMP AF3 PO4 0.675676 0.876712
12 DDN 0.632353 1
13 UFP 0.591549 0.929577
14 BRU 0.583333 0.929577
15 5HU 0.583333 0.942857
16 TMP 0.583333 0.956522
17 UM3 0.57971 0.955224
18 5IU 0.575342 0.929577
19 DCM 0.561644 0.928571
20 DC 0.561644 0.928571
21 BVP 0.531646 0.942857
22 DU DU DU DU BRU DU DU 0.53125 0.864865
23 U5P 0.527778 0.911765
24 DDU 0.523077 0.753623
25 UMC 0.520548 0.941176
26 QBT 0.493333 0.927536
27 DUA 0.487805 0.783784
28 DU3 0.487805 0.780822
29 DU4 0.47619 0.76
30 TYD 0.469136 0.942857
31 YYY 0.451219 0.915493
32 UDP 0.45 0.898551
33 TTP 0.447059 0.942857
34 8OG 0.435294 0.835443
35 UA3 0.434211 0.897059
36 U3P 0.434211 0.897059
37 U2P 0.434211 0.884058
38 UTP 0.433735 0.898551
39 44P 0.43038 0.914286
40 DCP 0.430233 0.915493
41 DUX 0.411765 0.756757
42 2KH 0.411765 0.873239
43 UMF 0.410256 0.84507
44 139 0.409091 0.8
45 UPU 0.409091 0.871429
46 U 0.408451 0.771429
47 URI 0.408451 0.771429
48 TBD 0.406977 0.90411
49 PUA 0.405172 0.833333
50 UNP 0.402299 0.873239
51 UDX 0.4 0.873239
52 UAD 0.4 0.873239
53 PUP 0.4 0.955882
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WE0; Ligand: UMP; Similar sites found: 37
This union binding pocket(no: 1) in the query (biounit: 2we0.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 2JBH 5GP 0.004268 0.42333 1.33333
2 1SAY PYR 0.0404 0.40055 2.0979
3 4I42 1HA 0.02367 0.4069 2.10526
4 3ACC 5GP 0.008187 0.40004 2.20994
5 3OZG SSI 0.01172 0.40465 2.4
6 2FXV 5GP 0.001416 0.46054 2.57732
7 1P18 7HP 0.02109 0.40265 2.71493
8 3PE2 E1B 0.04109 0.40832 2.7972
9 5X20 NAD 0.01781 0.40778 2.7972
10 1PZM 5GP 0.00806 0.41008 2.8436
11 1MZV AMP 0.008187 0.40528 3.40426
12 5HCN DAO 0.01026 0.4097 3.44828
13 1QX4 FAD 0.0274 0.40932 3.64964
14 2VVM FAD 0.0442 0.40412 3.84615
15 3C6K SPD 0.03445 0.40617 4.1958
16 3C6K MTA 0.03445 0.40617 4.1958
17 2D1S SLU 0.0305 0.4025 4.1958
18 1L1Q 9DA 0.01136 0.411 4.30108
19 4FGC PQ0 0.007668 0.41907 4.84848
20 3KJS DQ1 0.03017 0.41292 4.8951
21 1Q19 APC 0.01555 0.40604 4.8951
22 2ZE7 DST 0.02419 0.40253 5.92885
23 1NZY BCA 0.02593 0.40365 6.69145
24 1YY5 FAD 0.02415 0.42145 6.99301
25 2FZW NAD 0.04542 0.40599 6.99301
26 1JXZ BCA 0.02956 0.40076 7.0632
27 1N62 FAD 0.03126 0.41029 7.22892
28 1N62 MCN 0.03963 0.40297 7.22892
29 1ZN7 HSX 0.004854 0.41589 8.33333
30 1ZN7 PRP 0.008258 0.41589 8.33333
31 1ZN7 ADE 0.004854 0.41589 8.33333
32 1UAD GNP 0.02425 0.40108 9.09091
33 1XS1 DUT 0.0000013 0.60478 9.84456
34 1Q5H DUD 0.000000006506 0.60494 14.966
35 4XJC TTP 0.000000609 0.51011 19.774
36 1HGX 5GP 0.005917 0.41652 21.8579
37 2QXX TTP 0.005842 0.42858 22.1053
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