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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: 73
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 BTD 0.550725 0.873239
15 3DT 0.540984 0.953846
16 NYM 0.536232 0.835616
17 FDM 0.536232 0.8
18 THP 0.528571 0.84507
19 WMJ 0.525 0.78481
20 DAU 0.52381 0.863014
21 TLO 0.518519 0.849315
22 DT DT DT 0.518519 0.847222
23 ATM 0.513514 0.779221
24 DUR 0.508197 0.952381
25 0TT 0.506494 0.926471
26 3YN 0.5 0.837838
27 1JB 0.494118 0.837838
28 TDX 0.494118 0.849315
29 3R2 0.494118 0.826667
30 TRH 0.494118 0.837838
31 18T 0.494118 0.837838
32 MCY 0.492308 0.925373
33 74W 0.488636 0.775
34 74X 0.488636 0.775
35 DT DT DT DT DT 0.488372 0.824324
36 ATY 0.487179 0.824324
37 DWN 0.482759 0.815789
38 T3Q 0.482759 0.815789
39 T3F 0.482759 0.815789
40 5HU 0.478873 0.873239
41 DT DT PST 0.477273 0.802632
42 T46 0.477273 0.837838
43 0N2 0.477273 0.805195
44 AZD 0.475 0.792208
45 MMF 0.47191 0.815789
46 0FX 0.47191 0.815789
47 UFP 0.464789 0.786667
48 2DT 0.463768 0.833333
49 QDM 0.461538 0.805195
50 BRU 0.458333 0.786667
51 FNF 0.456522 0.826667
52 AKM 0.456522 0.775
53 1YF 0.456522 0.826667
54 JHZ 0.456522 0.794872
55 5IU 0.452055 0.786667
56 4TG 0.451613 0.826667
57 BVP 0.435897 0.821918
58 T5A 0.431373 0.756098
59 TMC 0.426471 0.882353
60 ABT 0.425287 0.772152
61 DCZ 0.424242 0.880597
62 LDC 0.424242 0.880597
63 QUH 0.42 0.815789
64 FUH 0.42 0.815789
65 4TA 0.419048 0.743902
66 D3T 0.417722 0.847222
67 DT ME6 DT 0.415842 0.802632
68 5MD 0.411765 0.953125
69 DPB 0.407407 0.783784
70 TPE 0.406593 0.802632
71 5BT 0.405797 0.84507
72 B86 0.405797 0.84507
73 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: 129
This union binding pocket(no: 1) in the query (biounit: 4txj.bio1) has 31 residues
No: Leader PDB Ligand Sequence Similarity
1 5C2N NAG None
2 3BP1 GUN 0.689655
3 4Y0X ADP 1.35135
4 3GWZ SAH 1.68919
5 4BT5 23B 1.94553
6 2FQX GMP 2.02703
7 4PQG NAG 2.02703
8 4RM0 FUC NDG GAL 2.02703
9 5NC1 NAG 2.1097
10 1B8O IMH 2.11268
11 1VKF CIT 2.12766
12 1UJ5 5RP 2.20264
13 3A06 FOM 2.36486
14 2WN6 NDP 2.36486
15 4UUG PXG 2.36486
16 3OTH TYD 2.36486
17 1GZF NIR 2.36967
18 5LX6 78P 2.6178
19 4ZH7 FUC GAL NAG GAL FUC 2.7027
20 2F7A CCU 3.01724
21 2NNJ 225 3.04054
22 5T96 79J 3.04054
23 3VSE SAH 3.04054
24 1GPM AMP 3.04054
25 5X80 SAL 3.125
26 2JLD ALA GLY GLY ALA ALA ALA ALA ALA 3.37838
27 5ETJ IM5 3.37838
28 2AWN ADP 3.37838
29 5F7J ADE 3.37838
30 2A0W DIH 3.46021
31 6ACS CIT 3.48837
32 1LK7 DER 3.49345
33 3SCH TB6 3.53535
34 5IFK HPA 3.71622
35 2HVW DCP 3.80435
36 6HT0 GQ8 3.87097
37 3K6V CIT 4.05405
38 4NZ6 DLY 4.05405
39 4X1B MLI 4.05405
40 1GT6 OLA 4.08922
41 1G2O IMH 4.10448
42 3WD6 GSH 4.29688
43 5W1E PHB 4.39189
44 4URF 1PS 4.43548
45 2EB5 OXL 4.49438
46 2A5F NAD 4.57143
47 1QD0 RR6 4.6875
48 1I1E DM2 4.72973
49 4DD8 BAT 4.80769
50 6BU3 3GK 4.96183
51 4OB6 S2T 4.98534
52 5D85 FLC 5.06757
53 2WPB ZZI 5.06757
54 2A8Y MTA 5.18518
55 1C3X 8IG 5.26316
56 4C2C ALA ALA ALA 5.40541
57 3ENV ABF 5.53191
58 5Y02 MXN 5.60748
59 4AGS GSH 5.74324
60 5YSI NCA 5.92105
61 5DYO FLU 5.9633
62 5ZXD ATP 6.08108
63 2J5B TYE 6.08108
64 4URN NOV 6.22222
65 1TL2 NDG 6.35593
66 5CX6 CDP 6.41892
67 5M8T 0TR 6.41892
68 4DC2 ADE 6.41892
69 5W75 SUC 6.75676
70 3V2U GLA 6.75676
71 4GLJ RHB 7.09459
72 5UXM PEP 7.09459
73 1WOG 16D 7.09459
74 1FQJ ALF 7.14286
75 2W5P CL8 7.38255
76 6GNO XDI 7.40741
77 4H03 NAD 7.43243
78 2VWT PYR 7.49064
79 5A1S FLC 7.77027
80 5IUC SIA GAL A2G 7.87402
81 5TBS ADE 8.01394
82 1M0S CIT 8.21918
83 1T3D CYS 8.3045
84 5F7Y GLC GAL NAG GAL FUC A2G 8.33333
85 2P4S DIH 8.44595
86 4OHU NAD 8.65052
87 4OHU 2TK 8.65052
88 3BL6 FMC 8.69565
89 3ESS 18N 8.69565
90 3HNB 768 8.80503
91 5WKC F50 9.12162
92 1RJW ETF 9.12162
93 4M3P HCS 9.7973
94 1FTH A3P 9.83607
95 1SQL GUN 10.274
96 3JQ8 DX3 10.4167
97 5UPK ANP 10.4167
98 4WKB TDI 10.6557
99 4UYE 9F9 11.0169
100 4QAR ADE 11.4428
101 3DJF BC3 11.8467
102 1K27 MTM 12.0141
103 4G0P U5P 12.2449
104 1N5S ADL 12.5
105 1VMK GUN 12.6354
106 1Q6O LG6 12.963
107 5JZJ AN2 13.8514
108 1ZOS MTM 13.913
109 1Z34 2FD 15.3191
110 4FK7 P34 15.7205
111 3LGS ADE 16.8539
112 3LGS SAH 16.8539
113 1JE1 GMP 16.9492
114 3GDN MXN 17.9054
115 6F4W FMC 18.8841
116 3U40 ADN 21.4876
117 1NW4 IMH 26.4493
118 6AYR BIG 26.4706
119 3ZZQ TRP 29.2308
120 4WKC BIG 29.7959
121 1ODJ GMP 30.2128
122 1VHW ADN 31.2253
123 3BJE R1P 31.7568
124 3BJE URA 31.7568
125 4DA6 GA2 32.0158
126 4BMX ADE 32.6693
127 2AC7 ADN 34.0426
128 4FFS BIG 34.3096
129 1A69 FMB 35.7143
Pocket No.: 2; Query (leader) PDB : 4TXJ; Ligand: THM; Similar sites found with APoc: 19
This union binding pocket(no: 2) in the query (biounit: 4txj.bio1) has 21 residues
No: Leader PDB Ligand Sequence Similarity
1 4B2Z P5S 1.5625
2 1IYE PGU 1.68919
3 2J83 BAT 1.9084
4 4XCB AKG 2.29885
5 2G86 UMP 2.36486
6 4RP9 ASC 3.04054
7 5W5R PYR 3.04054
8 5G6U TRP 3.06513
9 3OID TCL 3.37838
10 3KDM TES 4.44444
11 5TQZ GLC 4.66667
12 3OQJ 3CX 5.05837
13 4BWL MN9 5.06757
14 4K91 SIN 5.74324
15 2WUL GSH 5.9322
16 1SBR VIB 6.5
17 4CE5 PDG 7.43243
18 1VRP IOM 7.77027
19 4FXQ G9L 12.1622
Pocket No.: 3; Query (leader) PDB : 4TXJ; Ligand: THM; Similar sites found with APoc: 4
This union binding pocket(no: 3) in the query (biounit: 4txj.bio2) has 44 residues
No: Leader PDB Ligand Sequence Similarity
1 5WXU FLC 3.04054
2 1L5Y BEF 6.45161
3 6BR7 BEF 6.76692
4 4B3J COA 7.09459
Pocket No.: 4; Query (leader) PDB : 4TXJ; Ligand: THM; Similar sites found with APoc: 23
This union binding pocket(no: 4) in the query (biounit: 4txj.bio2) has 29 residues
No: Leader PDB Ligand Sequence Similarity
1 1H8P PC 1.83486
2 2CFC KPC 2
3 4TO8 FLC 2.05479
4 6F9G PUT 2.36486
5 3HQ9 OXL 2.36486
6 5NCB JZ3 3.37838
7 6B74 BEN 3.7037
8 1VBO MAN MAN MAN 4.69799
9 2CH5 NDG 4.72973
10 1FQK ALF 4.7619
11 4WQQ MAN 4.96454
12 3VSV XYS 5.06757
13 6C5F 7L9 5.12821
14 1U6R IOM 5.74324
15 4ODV GP1 Z9M 6.04651
16 2YVE MBT 6.48649
17 5MST FUM 6.75676
18 1O8B ABF 6.84932
19 2R09 4IP 7.43243
20 5FH7 5XL 8.87097
21 5WL0 21G 9.12162
22 3EGI ADP 10.6796
23 1Y7P RIP 12.1076
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