Receptor
PDB id Resolution Class Description Source Keywords
4TXL 1.92 Å EC: 2.4.2.3 CRYSTAL STRUCTURE OF URIDINE PHOSPHORYLASE FROM SCHISTOSOMA COMPLEX WITH URACIL SCHISTOSOMA MANSONI URIDINE PHOSPHORYLASE 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
SO4 B:301;
C:301;
A:301;
D:301;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
URA D:302;
C:302;
A:302;
B:302;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
submit data
112.087 C4 H4 N2 O2 C1=CN...
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 4 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: URA; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 URA 1 1
2 TUL 0.5 0.725
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4TXJ; Ligand: THM; Similar sites found: 91
This union binding pocket(no: 1) in the query (biounit: 4txj.bio1) has 31 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3BP1 GUN 0.01842 0.41108 0.689655
2 4Y0X ADP 0.0223 0.40228 1.35135
3 1O6B ADP 0.02872 0.40762 1.77515
4 2FQX GMP 0.01242 0.41106 2.02703
5 4PQG NAG 0.02632 0.4096 2.02703
6 4RM0 FUC NDG GAL 0.03986 0.40176 2.02703
7 1B8O IMH 0.001959 0.42034 2.11268
8 1VKF CIT 0.03948 0.40146 2.12766
9 1UJ5 5RP 0.0156 0.41346 2.20264
10 2WN6 NDP 0.01276 0.41405 2.36486
11 1GZF NIR 0.0183 0.42216 2.36967
12 3UW5 MAA CHG PRO 0DQ 0.0391 0.40625 2.58621
13 5LX6 78P 0.01924 0.421 2.6178
14 5LE1 6UW 0.04758 0.40104 2.63158
15 4ZH7 FUC GAL NAG GAL FUC 0.008473 0.43078 2.7027
16 1PS9 FMN 0.00931 0.40104 2.7027
17 5EWK P34 0.01273 0.43341 3
18 2F7A BEZ 0.03616 0.40288 3.01724
19 4XW2 SIM 0.0113 0.41981 3.0303
20 2NNJ 225 0.01857 0.41752 3.04054
21 3VSE SAH 0.01763 0.41083 3.04054
22 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 0.002106 0.47544 3.37838
23 5F7J ADE 0.0005871 0.46018 3.37838
24 5ETJ IM5 0.001141 0.46 3.37838
25 5GJC ATP 0.03261 0.401 3.37838
26 5IFK HPA 0.0002315 0.52586 3.71622
27 3K6V CIT 0.002096 0.45999 4.05405
28 4NZ6 DLY 0.01794 0.42028 4.05405
29 1GT6 OLA 0.02125 0.40329 4.08922
30 1G2O IMH 0.001038 0.46194 4.10448
31 3WD6 GSH 0.02257 0.4162 4.29688
32 2A5F NAD 0.01457 0.41125 4.57143
33 1QD0 RR6 0.03138 0.40186 4.6875
34 1VBO MAN MAN MAN 0.01581 0.42457 4.69799
35 3ITA AIC 0.01617 0.41647 4.72973
36 1I1E DM2 0.03391 0.40778 4.72973
37 1FQK ALF 0.02913 0.40742 4.7619
38 4DD8 BAT 0.02351 0.41634 4.80769
39 5T52 NGA 0.01521 0.42203 4.95868
40 5T52 A2G 0.01937 0.41656 4.95868
41 4BWL MN9 0.04724 0.40098 5.06757
42 2WPB ZZI 0.04551 0.40087 5.06757
43 2A8Y MTA 0.001253 0.4456 5.18518
44 1C3X 8IG 0.0006855 0.50487 5.26316
45 5NCF 8T5 0.04315 0.40213 5.30973
46 4C2C ALA ALA ALA 0.01839 0.41266 5.40541
47 5U3F 7TS 0.01105 0.4007 5.40541
48 3ENV ABF 0.02283 0.40524 5.53191
49 4I9B 1KA 0.04917 0.40893 5.74324
50 5DYO FLU 0.02413 0.41401 5.9633
51 2J5B TYE 0.04192 0.40173 6.08108
52 4URN NOV 0.0254 0.41042 6.22222
53 5M8T 0TR 0.02336 0.41649 6.41892
54 4DC2 ADE 0.04796 0.40226 6.41892
55 5TE1 7A2 0.03647 0.40217 6.41892
56 3V2U GLA 0.02436 0.40384 6.75676
57 2ZBL BMA 0.04046 0.40014 6.75676
58 1QY8 RDI 0.007182 0.42231 7.0632
59 1FQJ ALF 0.03379 0.40758 7.14286
60 2W5P CL8 0.04923 0.40334 7.38255
61 4H03 NAD 0.01779 0.40365 7.43243
62 3KRO PPV 0.02466 0.40015 7.79661
63 5IUC SIA GAL A2G 0.03114 0.40577 7.87402
64 1M0S CIT 0.02178 0.41391 8.21918
65 5F7Y GLC GAL NAG GAL FUC A2G 0.02247 0.40559 8.33333
66 2P4S DIH 0.0009143 0.47429 8.44595
67 3HNB 768 0.03725 0.43135 8.80503
68 2D7I NGA 0.03636 0.40615 9.45946
69 4WKB TDI 0.00003947 0.507 10.6557
70 4QAR ADE 0.00001838 0.55096 11.4428
71 5K3W PLP 0.01794 0.40347 11.8211
72 3DJF BC3 0.00009659 0.48124 11.8467
73 4G0P U5P 0.01186 0.4286 12.2449
74 1N5S ADL 0.007861 0.42046 12.5
75 1VMK GUN 0.0007616 0.49706 12.6354
76 3A8H TAY 0.01837 0.41776 12.7358
77 1Q6O LG6 0.007299 0.42198 12.963
78 5JZJ AN2 0.01888 0.40242 13.8514
79 1ZOS MTM 0.00001305 0.55144 13.913
80 4FK7 P34 0.002318 0.47027 15.7205
81 3LGS ADE 0.000005516 0.55598 16.8539
82 3LGS SAH 0.000005516 0.55598 16.8539
83 1JE1 GMP 0.00001431 0.46976 16.9492
84 5MX4 HPA 0.000003927 0.62838 18.8841
85 3U40 ADN 0.0000000009794 0.75667 21.4876
86 1NW4 IMH 0.000000002028 0.74146 26.4493
87 1ODJ GMP 0.000000005211 0.72173 30.2128
88 1VHW ADN 0.000000001558 0.77045 31.2253
89 3BJE R1P 0.0000000002209 0.82714 31.7568
90 3BJE URA 0.000000001347 0.82071 31.7568
91 4BMX ADE 0.00003263 0.52112 32.6693
Pocket No.: 2; Query (leader) PDB : 4TXJ; Ligand: THM; 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: 4txj.bio1) has 21 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4TXJ; Ligand: THM; Similar sites found: 6
This union binding pocket(no: 3) in the query (biounit: 4txj.bio2) has 44 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4X1B MLI 0.04332 0.41656 4.05405
2 3OQJ 3CX 0.01983 0.42517 5.05837
3 4K91 SIN 0.004772 0.48063 5.74324
4 5H4I 7HQ 0.03524 0.42266 6.74157
5 1VRP IOM 0.04554 0.4025 7.77027
6 4FXQ G9L 0.03599 0.42132 12.1622
Pocket No.: 4; Query (leader) PDB : 4TXJ; Ligand: THM; 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: 4txj.bio2) has 29 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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