Receptor
PDB id Resolution Class Description Source Keywords
3EUF 1.9 Å EC: 2.4.2.3 CRYSTAL STRUCTURE OF BAU-BOUND HUMAN URIDINE PHOSPHORYLASE 1 HOMO SAPIENS NUCLEOSIDE PHOSPHORYLASE URIDINE RESCUE 5- BENZYLACYCLOURIDINE ALTERNATIVE SPLICING GLYCOSYLTRANSFERASE TRANSFERASE
Ref.: IMPLICATIONS OF THE STRUCTURE OF HUMAN URIDINE PHOSPHORYLASE 1 ON THE DEVELOPMENT OF NOVEL INHIBITORS FOR IMPROVING THE THERAPEUTIC WINDOW OF FLUOROPYRIMIDINE CHEMOTHERAPY. BMC STRUCT.BIOL. V. 9 14 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BAU A:400;
B:400;
C:400;
D:400;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
276.288 C14 H16 N2 O4 c1ccc...
PO4 A:401;
B:401;
C:401;
D:401;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3EUF 1.9 Å EC: 2.4.2.3 CRYSTAL STRUCTURE OF BAU-BOUND HUMAN URIDINE PHOSPHORYLASE 1 HOMO SAPIENS NUCLEOSIDE PHOSPHORYLASE URIDINE RESCUE 5- BENZYLACYCLOURIDINE ALTERNATIVE SPLICING GLYCOSYLTRANSFERASE TRANSFERASE
Ref.: IMPLICATIONS OF THE STRUCTURE OF HUMAN URIDINE PHOSPHORYLASE 1 ON THE DEVELOPMENT OF NOVEL INHIBITORS FOR IMPROVING THE THERAPEUTIC WINDOW OF FLUOROPYRIMIDINE CHEMOTHERAPY. BMC STRUCT.BIOL. V. 9 14 2009
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 3EUF - BAU C14 H16 N2 O4 c1ccc(cc1)....
2 3NBQ - URF C4 H3 F N2 O2 C1=C(C(=O)....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 4 families.
1 3P0E - BAU C14 H16 N2 O4 c1ccc(cc1)....
2 3P0F - BAU C14 H16 N2 O4 c1ccc(cc1)....
3 3EUF - BAU C14 H16 N2 O4 c1ccc(cc1)....
4 3NBQ - URF C4 H3 F N2 O2 C1=C(C(=O)....
5 3KVY - URA C4 H4 N2 O2 C1=CNC(=O)....
50% Homology Family (10)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3P0E - BAU C14 H16 N2 O4 c1ccc(cc1)....
2 3P0F - BAU C14 H16 N2 O4 c1ccc(cc1)....
3 3EUF - BAU C14 H16 N2 O4 c1ccc(cc1)....
4 3NBQ - URF C4 H3 F N2 O2 C1=C(C(=O)....
5 5CYF - FLC C6 H5 O7 C(C(=O)[O-....
6 4TXJ - THM C10 H14 N2 O5 CC1=CN(C(=....
7 4TXM - TDR C5 H6 N2 O2 CC1=CNC(=O....
8 4TXL - URA C4 H4 N2 O2 C1=CNC(=O)....
9 4TXN - URF C4 H3 F N2 O2 C1=C(C(=O)....
10 3KVY - URA C4 H4 N2 O2 C1=CNC(=O)....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: BAU; Similar ligands found: 4
No: Ligand ECFP6 Tc MDL keys Tc
1 BAU 1 1
2 183 0.657534 0.953125
3 182 0.507246 0.936508
4 181 0.492754 0.907692
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3EUF; Ligand: BAU; Similar sites found: 47
This union binding pocket(no: 1) in the query (biounit: 3euf.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3ZOK NAD 0.02368 0.40218 1.21951
2 5HTX ADP 0.007908 0.41067 1.82927
3 4B2Z P5S 0.006469 0.43652 2.13415
4 1Q11 TYE 0.005644 0.4273 2.13415
5 1B8O IMH 0.001514 0.45266 2.46479
6 4QAR ADE 0.00004262 0.50465 2.48756
7 1ZOS MTM 0.00004481 0.50652 2.6087
8 3IX8 TX3 0.01357 0.40744 2.89017
9 5IFK HPA 0.0001159 0.51595 3.04878
10 5F7J ADE 0.0001953 0.44095 3.125
11 4K38 SAM 0.01194 0.40034 3.35366
12 1OUK 084 0.02381 0.44034 3.65854
13 4K91 SIN 0.005945 0.43178 3.65854
14 5MDH NAD 0.01826 0.40398 3.65854
15 1VMK GUN 0.0006793 0.40738 3.97112
16 5EWK P34 0.01705 0.40585 4
17 2A8Y MTA 0.0004825 0.42613 4.07407
18 4WKB TDI 0.000131 0.49497 4.09836
19 5ETJ IM5 0.00363 0.44892 4.32099
20 2P4S DIH 0.0006819 0.44432 4.57317
21 3ITJ FAD 0.02686 0.41514 4.73373
22 3BL6 FMC 0.0000706 0.50273 4.78261
23 1IYE PGU 0.01356 0.41398 4.85437
24 4CE5 PDG 0.008295 0.41762 5.18293
25 3LGS ADE 0.00007281 0.46464 5.24345
26 3LGS SAH 0.00007281 0.46464 5.24345
27 4CMF PXG 0.008043 0.41519 5.2795
28 1G2O IMH 0.001225 0.43063 5.97015
29 4BMX ADE 0.0000654 0.50426 5.9761
30 3OQJ 3CX 0.004649 0.42161 6.61479
31 5U3F 7TS 0.003517 0.4286 7.31707
32 2Q4W FAD 0.01437 0.4162 7.62195
33 4DA6 GA2 0.00001162 0.53005 9.09091
34 1C3X 8IG 0.0002864 0.40342 9.3985
35 4UUG PXG 0.008789 0.41493 9.45122
36 1K27 MTM 0.0005206 0.46507 9.54064
37 3DJF BC3 0.001421 0.45057 10.1045
38 1NW4 IMH 0.000001126 0.57567 10.5072
39 2AC7 ADN 0.00005729 0.52189 10.6383
40 1JE1 GMP 0.0000001775 0.65412 12.2881
41 5MX4 HPA 0.000001706 0.61683 12.4464
42 2B4B B33 0.01085 0.41816 12.8655
43 1Z34 2FD 0.00001134 0.53764 19.5745
44 3U40 ADN 0.0000005888 0.58834 25.2066
45 3BJE URA 0.0000000004093 0.6136 30.4878
46 1VHW ADN 0.0000002657 0.6223 32.4111
47 1ODJ GMP 0.000003572 0.55311 45.1064
Pocket No.: 2; Query (leader) PDB : 3EUF; Ligand: BAU; 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: 3euf.bio2) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3EUF; Ligand: BAU; Similar sites found: 6
This union binding pocket(no: 3) in the query (biounit: 3euf.bio1) has 19 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4YVN EBS 0.01981 0.40337 2.43902
2 4GLJ RHB 0.00211 0.40469 2.6936
3 3SHR CMP 0.01329 0.40203 4.34783
4 3ESS 18N 0.01689 0.40951 4.78261
5 3P13 RIP 0.002149 0.45033 6.25
6 1Q7L GLY 0.005369 0.42619 14.7727
Pocket No.: 4; Query (leader) PDB : 3EUF; Ligand: BAU; Similar sites found: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 3euf.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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