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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: 52
No: Ligand ECFP6 Tc MDL keys Tc
1 DU 1 1
2 UMP 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 DUR 0.683333 0.852941
10 DDN 0.632353 1
11 UFP 0.591549 0.929577
12 TMP 0.583333 0.956522
13 BRU 0.583333 0.929577
14 5HU 0.583333 0.942857
15 UM3 0.57971 0.955224
16 5IU 0.575342 0.929577
17 DC 0.561644 0.928571
18 DCM 0.561644 0.928571
19 BVP 0.531646 0.942857
20 DU DU DU DU BRU DU DU 0.53125 0.864865
21 U 0.527778 0.911765
22 U5P 0.527778 0.911765
23 DDU 0.523077 0.753623
24 UMC 0.520548 0.941176
25 QBT 0.493333 0.927536
26 DUA 0.487805 0.783784
27 DU3 0.487805 0.780822
28 DU4 0.47619 0.76
29 TYD 0.469136 0.942857
30 YYY 0.451219 0.915493
31 UDP 0.45 0.898551
32 TTP 0.447059 0.942857
33 8OG 0.435294 0.835443
34 U3P 0.434211 0.897059
35 UA3 0.434211 0.897059
36 U2P 0.434211 0.884058
37 UTP 0.433735 0.898551
38 44P 0.43038 0.914286
39 DCP 0.430233 0.915493
40 2KH 0.411765 0.873239
41 DUX 0.411765 0.756757
42 UMF 0.410256 0.84507
43 139 0.409091 0.8
44 UPU 0.409091 0.871429
45 URI 0.408451 0.771429
46 TBD 0.406977 0.90411
47 DU DU DU DU BRU DA DU 0.40625 0.771084
48 PUA 0.405172 0.833333
49 UNP 0.402299 0.873239
50 UDX 0.4 0.873239
51 PUP 0.4 0.955882
52 UAD 0.4 0.873239
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2WE0; Ligand: UMP; Similar sites found with APoc: 94
This union binding pocket(no: 1) in the query (biounit: 2we0.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
1 1WAP TRP None
2 1QAW TRP None
3 3ZZQ TRP None
4 6F7X MFU None
5 2JBH 5GP 1.33333
6 4EDF UPG 1.3986
7 2TPL HPP 1.74825
8 6A3J SOE 2.0979
9 6A3J NAI 2.0979
10 1SAY PYR 2.0979
11 4I42 1HA 2.10526
12 5GWT NAD 2.15827
13 5GWT SIN 2.15827
14 3ACC 5GP 2.20994
15 3GPO APR 2.38095
16 3OZG SSI 2.4
17 4RHY 3QG 2.48756
18 2FXV 5GP 2.57732
19 1P19 IMP 2.71493
20 3FXU TSU 2.7972
21 5J60 FAD 2.7972
22 5X20 NAD 2.7972
23 5XFV FMN 2.7972
24 4IV9 FAD 2.7972
25 2WOX NDP 2.7972
26 1PZM 5GP 2.8436
27 3QJ4 FAD 3.14685
28 5ZBC FAD 3.14685
29 3WXO NIZ 3.14685
30 2PHN GDP 3.14961
31 4CS9 AMP 3.1746
32 6GFK SAH 3.18725
33 3T4L ZEA 3.33333
34 1MZV AMP 3.40426
35 5HCN DAO 3.44828
36 5G3U ITW 3.4965
37 1RM6 FAD 3.4965
38 4I9B NAD 3.4965
39 1BZY IMU 3.68664
40 1GV8 GLY 3.77358
41 2VVL FAD 3.84615
42 2VVM FAD 3.84615
43 3C3N FMN 3.84615
44 4JLS 3ZE 3.94737
45 1QY1 PRZ 4.02299
46 6CQF F97 4.0404
47 2Z49 AMG 4.1958
48 3C6K SPD 4.1958
49 3C6K MTA 4.1958
50 5FB3 NDP 4.1958
51 2O0J ADP 4.1958
52 2D1S SLU 4.1958
53 1CLU DBG 4.21687
54 5VJN IR8 4.27807
55 5VJN ADE 4.27807
56 1L1Q 9DA 4.30108
57 4PTN PYR 4.66472
58 4YRY FAD 4.71014
59 4FGC PQ0 4.84848
60 3KJS DQ1 4.8951
61 1Q19 APC 4.8951
62 4P83 U5P 4.94506
63 1RC0 KT5 5.24476
64 3JZ4 NAP 5.24476
65 2Z3Y F2N 5.24476
66 1FFU FAD 5.59441
67 2VVT I24 5.59441
68 3HRD FAD 5.625
69 2ZE7 DST 5.92885
70 5XGX DAS DLY 5.94406
71 1NZY BCA 6.69145
72 1YY5 FAD 6.99301
73 2XYQ SAH 6.99301
74 2FZW NAD 6.99301
75 1JXZ BCA 7.0632
76 3KV8 FAH 7.19424
77 1N62 FAD 7.22892
78 1N62 MCN 7.22892
79 4CRL C1I 7.69231
80 4QIJ 1HA 7.69231
81 6FCH PRP 8.42697
82 4P86 5GP 8.74317
83 4GUS FAD 9.52381
84 1XS1 DUT 9.84456
85 1G27 BB1 11.9048
86 5G5G FAD 14.4105
87 4K55 H6P 14.5161
88 1Q5H DUD 14.966
89 5CCO UMP 17.0588
90 1NU4 MLA 17.5258
91 5Y5Q DUT 17.8161
92 4XJC TTP 19.774
93 1HGX 5GP 21.8579
94 2QXX TTP 22.1053
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