Receptor
PDB id Resolution Class Description Source Keywords
4TXJ 1.66 Å EC: 2.4.2.3 CRYSTAL STRUCTURE OF URIDINE PHOSPHORYLASE FROM SCHISTOSOMA COMPLEX WITH THYMIDINE SCHISTOSOMA MANSONI URIDINE PHOSPHORYLASE THYMIDINE TRANSFERASE
Ref.: ANALYSIS OF TWO SCHISTOSOMA MANSONI URIDINE PHOSPHO ISOFORMS SUGGESTS THE EMERGENCE OF A PROTEIN WITH A NON-CANONICAL FUNCTION. BIOCHIMIE V. 125 12 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
THM B:301;
C:301;
D:302;
A:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
242.229 C10 H14 N2 O5 CC1=C...
SO4 A:302;
C:302;
D:301;
B:302;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4TXJ 1.66 Å EC: 2.4.2.3 CRYSTAL STRUCTURE OF URIDINE PHOSPHORYLASE FROM SCHISTOSOMA COMPLEX WITH THYMIDINE SCHISTOSOMA MANSONI URIDINE PHOSPHORYLASE THYMIDINE TRANSFERASE
Ref.: ANALYSIS OF TWO SCHISTOSOMA MANSONI URIDINE PHOSPHO ISOFORMS SUGGESTS THE EMERGENCE OF A PROTEIN WITH A NON-CANONICAL FUNCTION. BIOCHIMIE V. 125 12 2016
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 5CYF - FLC C6 H5 O7 C(C(=O)[O-....
2 4TXJ - THM C10 H14 N2 O5 CC1=CN(C(=....
3 4TXM - TDR C5 H6 N2 O2 CC1=CNC(=O....
4 4TXL - URA C4 H4 N2 O2 C1=CNC(=O)....
5 4TXN - 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 3 families.
1 5CYF - FLC C6 H5 O7 C(C(=O)[O-....
2 4TXJ - THM C10 H14 N2 O5 CC1=CN(C(=....
3 4TXM - TDR C5 H6 N2 O2 CC1=CNC(=O....
4 4TXL - URA C4 H4 N2 O2 C1=CNC(=O)....
5 4TXN - URF C4 H3 F N2 O2 C1=C(C(=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: THM; Similar ligands found: 75
No: Ligand ECFP6 Tc MDL keys Tc
1 THM 1 1
2 LLT 1 1
3 0DN 0.777778 0.923077
4 TXS 0.704918 0.869565
5 TMP 0.693548 0.859155
6 T3S 0.68254 0.869565
7 TYD 0.641791 0.873239
8 ID2 0.637931 0.910448
9 T3P 0.629032 0.84507
10 TBD 0.623188 0.837838
11 AZZ 0.609375 0.857143
12 TTP 0.605634 0.873239
13 BVD 0.587302 0.953846
14 TTP MG 0.575342 0.871429
15 BTD 0.550725 0.873239
16 3DT 0.540984 0.953846
17 NYM 0.536232 0.835616
18 FDM 0.536232 0.8
19 THP 0.528571 0.84507
20 WMJ 0.525 0.78481
21 DAU 0.52381 0.863014
22 DT DT DT 0.518519 0.847222
23 TLO 0.518519 0.849315
24 ATM 0.513514 0.779221
25 9RC 0.512195 0.743902
26 DUR 0.508197 0.952381
27 0TT 0.506494 0.926471
28 3YN 0.5 0.837838
29 18T 0.494118 0.837838
30 3R2 0.494118 0.826667
31 TDX 0.494118 0.849315
32 TRH 0.494118 0.837838
33 1JB 0.494118 0.837838
34 MCY 0.492308 0.925373
35 74W 0.488636 0.775
36 74X 0.488636 0.775
37 DT DT DT DT DT 0.488372 0.824324
38 ATY 0.487179 0.824324
39 T3Q 0.482759 0.815789
40 DWN 0.482759 0.815789
41 T3F 0.482759 0.815789
42 5HU 0.478873 0.873239
43 0N2 0.477273 0.805195
44 DT DT PST 0.477273 0.802632
45 T46 0.477273 0.837838
46 AZD 0.475 0.792208
47 0FX 0.47191 0.815789
48 MMF 0.47191 0.815789
49 UFP 0.464789 0.786667
50 2DT 0.463768 0.833333
51 QDM 0.461538 0.805195
52 BRU 0.458333 0.786667
53 AKM 0.456522 0.775
54 FNF 0.456522 0.826667
55 JHZ 0.456522 0.794872
56 1YF 0.456522 0.826667
57 5IU 0.452055 0.786667
58 4TG 0.451613 0.826667
59 BVP 0.435897 0.821918
60 T5A 0.431373 0.756098
61 TMC 0.426471 0.882353
62 ABT 0.425287 0.772152
63 DCZ 0.424242 0.880597
64 LDC 0.424242 0.880597
65 QUH 0.42 0.815789
66 FUH 0.42 0.815789
67 4TA 0.419048 0.743902
68 D3T 0.417722 0.847222
69 DT ME6 DT 0.415842 0.802632
70 5MD 0.411765 0.953125
71 DPB 0.407407 0.783784
72 TPE 0.406593 0.802632
73 5BT 0.405797 0.84507
74 B86 0.405797 0.84507
75 ADS THS THS THS 0.40367 0.738095
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4TXJ; Ligand: THM; Similar sites found with APoc: 10
This union binding pocket(no: 1) in the query (biounit: 4txj.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 6F4W FMC 18.8841
2 6F4W FMC 18.8841
3 6F4W FMC 18.8841
4 6F4W FMC 18.8841
5 6F4W FMC 18.8841
6 6F4W FMC 18.8841
7 3BJE R1P 31.7568
8 3BJE R1P 31.7568
9 3BJE URA 31.7568
10 3BJE URA 31.7568
Pocket No.: 2; Query (leader) PDB : 4TXJ; Ligand: THM; Similar sites found with APoc: 9
This union binding pocket(no: 2) in the query (biounit: 4txj.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 1JE1 GMP 16.9492
2 1JE1 GMP 16.9492
3 1JE1 GMP 16.9492
4 1JE1 GMP 16.9492
5 6F4W FMC 18.8841
6 6F4W FMC 18.8841
7 6F4W FMC 18.8841
8 3BJE URA 31.7568
9 3BJE URA 31.7568
Pocket No.: 3; Query (leader) PDB : 4TXJ; Ligand: THM; Similar sites found with APoc: 18
This union binding pocket(no: 3) in the query (biounit: 4txj.bio2) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 1Z34 2FD 15.3191
2 6F4W FMC 18.8841
3 6F4W FMC 18.8841
4 6F4W FMC 18.8841
5 3U40 ADN 21.4876
6 3U40 ADN 21.4876
7 3U40 ADN 21.4876
8 1NW4 IMH 26.4493
9 1NW4 IMH 26.4493
10 1NW4 IMH 26.4493
11 1NW4 IMH 26.4493
12 1NW4 IMH 26.4493
13 1NW4 IMH 26.4493
14 3BJE URA 31.7568
15 3BJE URA 31.7568
16 3BJE R1P 31.7568
17 3BJE R1P 31.7568
18 2AC7 ADN 34.0426
Pocket No.: 4; Query (leader) PDB : 4TXJ; Ligand: THM; Similar sites found with APoc: 22
This union binding pocket(no: 4) in the query (biounit: 4txj.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 6F4W FMC 18.8841
2 6F4W FMC 18.8841
3 6F4W FMC 18.8841
4 6F4W FMC 18.8841
5 3U40 ADN 21.4876
6 3U40 ADN 21.4876
7 3U40 ADN 21.4876
8 3U40 ADN 21.4876
9 3U40 ADN 21.4876
10 1NW4 IMH 26.4493
11 1NW4 IMH 26.4493
12 1NW4 IMH 26.4493
13 1NW4 IMH 26.4493
14 1VHW ADN 31.2253
15 1VHW ADN 31.2253
16 1VHW ADN 31.2253
17 1VHW ADN 31.2253
18 1VHW ADN 31.2253
19 3BJE R1P 31.7568
20 3BJE R1P 31.7568
21 3BJE URA 31.7568
22 3BJE URA 31.7568
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