Receptor
PDB id Resolution Class Description Source Keywords
4DW5 2.21 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE GLYCOPROTEIN ERNS FROM THE PESTIVIR IN COMPLEX WITH A NON-CLEAVABLE CPU DINUCLEOTIDE BOVINE VIRAL DIARRHEA VIRUS VIRUS GLYCOPROTEIN T2 RIBONUCLEASE VIRAL PROTEIN
Ref.: CRYSTAL STRUCTURE OF THE PESTIVIRUS ENVELOPE GLYCOP E(RNS) AND MECHANISTIC ANALYSIS OF ITS RIBONUCLEASE ACTIVITY. STRUCTURE V. 20 862 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
1PE A:1119;
Invalid;
none;
submit data
238.278 C10 H22 O6 C(COC...
BMA A:1106;
B:1106;
B:1107;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
180.156 C6 H12 O6 C([C@...
CSQ A:1117;
Valid;
none;
submit data
565.448 C18 H24 N5 O12 P S C1=CN...
CSV A:1118;
Valid;
none;
submit data
565.448 C18 H24 N5 O12 P S C1=CN...
NAG A:1107;
A:1108;
A:1109;
A:1110;
A:1111;
A:1112;
A:1113;
B:1110;
B:1111;
B:1112;
Part of Protein;
Part of Protein;
Part of Protein;
Invalid;
Part of Protein;
Invalid;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG B:1108;
Part of Protein;
none;
submit data
408.404 n/a O=C(N...
NAG NAG BMA BMA BMA A:1101;
Part of Protein;
none;
submit data n/a n/a n/a n/a
NAG NAG BMA BMA MAN B:1101;
Part of Protein;
none;
submit data n/a n/a n/a n/a
SO4 A:1114;
A:1115;
A:1116;
B:1113;
B:1114;
B:1115;
B:1117;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
U B:1116;
Valid;
none;
submit data
324.181 C9 H13 N2 O9 P C1=CN...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4DW4 2.23 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF THE GLYCOPROTEIN ERNS FROM THE PESTIVIR IN COMPLEX WITH 5'-UMP BOVINE VIRAL DIARRHEA VIRUS VIRUS GLYCOPROTEIN T2 RIBONUCLEASE VIRAL PROTEIN
Ref.: CRYSTAL STRUCTURE OF THE PESTIVIRUS ENVELOPE GLYCOP E(RNS) AND MECHANISTIC ANALYSIS OF ITS RIBONUCLEASE ACTIVITY. STRUCTURE V. 20 862 2012
Members (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1443 families.
1 4DW3 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
2 4DW5 - CSQ C18 H24 N5 O12 P S C1=CN(C(=O....
3 4DW4 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
4 4DVN - U2P C9 H13 N2 O9 P C1=CN(C(=O....
70% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1205 families.
1 4DW3 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
2 4DW5 - CSQ C18 H24 N5 O12 P S C1=CN(C(=O....
3 4DW4 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
4 4DVN - U2P C9 H13 N2 O9 P C1=CN(C(=O....
50% Homology Family (4)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1039 families.
1 4DW3 - C5P C9 H14 N3 O8 P C1=CN(C(=O....
2 4DW5 - CSQ C18 H24 N5 O12 P S C1=CN(C(=O....
3 4DW4 - U5P C9 H13 N2 O9 P C1=CN(C(=O....
4 4DVN - U2P C9 H13 N2 O9 P C1=CN(C(=O....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: CSQ; Similar ligands found: 104
No: Ligand ECFP6 Tc MDL keys Tc
1 CSQ 1 1
2 CSV 1 1
3 UPU 0.617021 0.902778
4 C C C C 0.6 0.931507
5 C3P 0.561798 0.90411
6 A U C C 0.55814 0.85
7 C 0.555556 0.917808
8 CAR 0.555556 0.917808
9 C5P 0.555556 0.917808
10 U5P 0.550562 0.863014
11 U 0.550562 0.863014
12 C C 0.539216 0.917808
13 CDP 0.536842 0.905405
14 UDP 0.531915 0.851351
15 C5G 0.528302 0.932432
16 U3P 0.522222 0.849315
17 UA3 0.522222 0.849315
18 HF4 0.520408 0.905405
19 CTP 0.520408 0.905405
20 URM 0.519231 0.866667
21 660 0.519231 0.866667
22 44P 0.516129 0.818182
23 UTP 0.515464 0.851351
24 7XL 0.514852 0.906667
25 U U 0.509434 0.864865
26 GDU 0.504762 0.878378
27 GUD 0.504762 0.878378
28 UFM 0.504762 0.878378
29 UPG 0.504762 0.878378
30 UDP UDP 0.5 0.849315
31 2KH 0.494949 0.828947
32 AR3 0.494253 0.821918
33 CTN 0.494253 0.821918
34 G C 0.491935 0.829268
35 UPF 0.490741 0.833333
36 U2F 0.490741 0.833333
37 URI 0.488372 0.780822
38 G U 0.487805 0.829268
39 Y6W 0.485981 0.833333
40 C2G 0.485714 0.918919
41 UNP 0.485149 0.828947
42 CDM 0.477064 0.860759
43 UFG 0.477064 0.833333
44 UDM 0.473684 0.855263
45 A U 0.471545 0.825
46 GPC 0.46875 0.811765
47 UPP 0.46729 0.853333
48 UDH 0.46729 0.8125
49 A G C C 0.465649 0.817073
50 G3N 0.464286 0.855263
51 3UC 0.460177 0.833333
52 CJB 0.455556 0.767123
53 CXY 0.455357 0.906667
54 USQ 0.455357 0.795181
55 CDC 0.454545 0.797619
56 A C A C 0.453846 0.85
57 UD2 0.452991 0.866667
58 UD1 0.452991 0.866667
59 U A A U 0.451852 0.814815
60 G C C C 0.451852 0.829268
61 UAD 0.45045 0.853333
62 UDX 0.45045 0.853333
63 C2P 0.447917 0.891892
64 G G G C 0.44697 0.819277
65 U A C C 0.442748 0.8375
66 CTP C C C C 0.442623 0.878378
67 UGA 0.442478 0.864865
68 UGB 0.442478 0.864865
69 I5A 0.43956 0.783784
70 PUP 0.4375 0.828947
71 UP5 0.435484 0.825
72 A G U 0.433566 0.819277
73 4TC 0.428571 0.804878
74 A G U U 0.428571 0.819277
75 U U U U 0.427273 0.851351
76 U2P 0.427083 0.837838
77 MCN 0.426357 0.833333
78 EPU 0.425197 0.844156
79 EEB 0.425197 0.844156
80 91P 0.421875 0.8
81 U4S 0.418367 0.6875
82 MJZ 0.418033 0.855263
83 EPZ 0.417323 0.855263
84 DKZ 0.416667 0.74026
85 CG2 0.415385 0.841463
86 HWU 0.414634 0.893333
87 12V 0.414634 0.893333
88 F5G 0.414634 0.842105
89 UD4 0.414634 0.855263
90 F5P 0.414634 0.855263
91 APU 0.414062 0.825
92 1AA 0.413223 0.871795
93 G G G RPC 0.412214 0.783133
94 UTP U U U 0.410714 0.835616
95 U A 0.410448 0.814815
96 U2S 0.41 0.721519
97 U3S 0.41 0.708861
98 HP7 0.409836 0.853333
99 UD7 0.409836 0.842105
100 G U34 0.407692 0.819277
101 UDZ 0.401575 0.802469
102 FN5 0.4 0.8625
103 U2G 0.4 0.841463
104 UMA 0.4 0.855263
Ligand no: 2; Ligand: CSV; Similar ligands found: 104
No: Ligand ECFP6 Tc MDL keys Tc
1 CSQ 1 1
2 CSV 1 1
3 UPU 0.617021 0.902778
4 C C C C 0.6 0.931507
5 C3P 0.561798 0.90411
6 A U C C 0.55814 0.85
7 C 0.555556 0.917808
8 CAR 0.555556 0.917808
9 C5P 0.555556 0.917808
10 U5P 0.550562 0.863014
11 U 0.550562 0.863014
12 C C 0.539216 0.917808
13 CDP 0.536842 0.905405
14 UDP 0.531915 0.851351
15 C5G 0.528302 0.932432
16 U3P 0.522222 0.849315
17 UA3 0.522222 0.849315
18 HF4 0.520408 0.905405
19 CTP 0.520408 0.905405
20 URM 0.519231 0.866667
21 660 0.519231 0.866667
22 44P 0.516129 0.818182
23 UTP 0.515464 0.851351
24 7XL 0.514852 0.906667
25 U U 0.509434 0.864865
26 GDU 0.504762 0.878378
27 GUD 0.504762 0.878378
28 UFM 0.504762 0.878378
29 UPG 0.504762 0.878378
30 UDP UDP 0.5 0.849315
31 2KH 0.494949 0.828947
32 AR3 0.494253 0.821918
33 CTN 0.494253 0.821918
34 G C 0.491935 0.829268
35 UPF 0.490741 0.833333
36 U2F 0.490741 0.833333
37 URI 0.488372 0.780822
38 G U 0.487805 0.829268
39 Y6W 0.485981 0.833333
40 C2G 0.485714 0.918919
41 UNP 0.485149 0.828947
42 CDM 0.477064 0.860759
43 UFG 0.477064 0.833333
44 UDM 0.473684 0.855263
45 A U 0.471545 0.825
46 GPC 0.46875 0.811765
47 UPP 0.46729 0.853333
48 UDH 0.46729 0.8125
49 A G C C 0.465649 0.817073
50 G3N 0.464286 0.855263
51 3UC 0.460177 0.833333
52 CJB 0.455556 0.767123
53 CXY 0.455357 0.906667
54 USQ 0.455357 0.795181
55 CDC 0.454545 0.797619
56 A C A C 0.453846 0.85
57 UD2 0.452991 0.866667
58 UD1 0.452991 0.866667
59 U A A U 0.451852 0.814815
60 G C C C 0.451852 0.829268
61 UAD 0.45045 0.853333
62 UDX 0.45045 0.853333
63 C2P 0.447917 0.891892
64 G G G C 0.44697 0.819277
65 U A C C 0.442748 0.8375
66 CTP C C C C 0.442623 0.878378
67 UGA 0.442478 0.864865
68 UGB 0.442478 0.864865
69 I5A 0.43956 0.783784
70 PUP 0.4375 0.828947
71 UP5 0.435484 0.825
72 A G U 0.433566 0.819277
73 4TC 0.428571 0.804878
74 A G U U 0.428571 0.819277
75 U U U U 0.427273 0.851351
76 U2P 0.427083 0.837838
77 MCN 0.426357 0.833333
78 EPU 0.425197 0.844156
79 EEB 0.425197 0.844156
80 91P 0.421875 0.8
81 U4S 0.418367 0.6875
82 MJZ 0.418033 0.855263
83 EPZ 0.417323 0.855263
84 DKZ 0.416667 0.74026
85 CG2 0.415385 0.841463
86 HWU 0.414634 0.893333
87 12V 0.414634 0.893333
88 F5G 0.414634 0.842105
89 UD4 0.414634 0.855263
90 F5P 0.414634 0.855263
91 APU 0.414062 0.825
92 1AA 0.413223 0.871795
93 G G G RPC 0.412214 0.783133
94 UTP U U U 0.410714 0.835616
95 U A 0.410448 0.814815
96 U2S 0.41 0.721519
97 U3S 0.41 0.708861
98 HP7 0.409836 0.853333
99 UD7 0.409836 0.842105
100 G U34 0.407692 0.819277
101 UDZ 0.401575 0.802469
102 FN5 0.4 0.8625
103 U2G 0.4 0.841463
104 UMA 0.4 0.855263
Ligand no: 3; Ligand: U; Similar ligands found: 121
No: Ligand ECFP6 Tc MDL keys Tc
1 U 1 1
2 U5P 1 1
3 44P 0.790323 0.941176
4 UDP 0.78125 0.984615
5 UTP 0.746269 0.984615
6 2KH 0.735294 0.955224
7 UDP UDP 0.727273 0.953846
8 UPU 0.694444 0.954545
9 UNP 0.690141 0.955224
10 660 0.662338 0.913043
11 URM 0.662338 0.913043
12 URI 0.661017 0.848485
13 GUD 0.641026 0.926471
14 UFM 0.641026 0.926471
15 UPG 0.641026 0.926471
16 GDU 0.641026 0.926471
17 UPF 0.6375 0.875
18 U2F 0.6375 0.875
19 Y6W 0.632911 0.875
20 UDH 0.628205 0.851351
21 UPP 0.628205 0.926471
22 UFG 0.617284 0.875
23 CJB 0.603175 0.80597
24 UDX 0.597561 0.926471
25 UAD 0.597561 0.926471
26 3UC 0.588235 0.875
27 U U 0.585366 0.969697
28 UGB 0.583333 0.940298
29 USQ 0.583333 0.807692
30 UGA 0.583333 0.940298
31 5FU 0.57971 0.927536
32 G3N 0.576471 0.9
33 UA3 0.573529 0.953846
34 U3P 0.573529 0.953846
35 CAR 0.571429 0.941176
36 C 0.571429 0.941176
37 C5P 0.571429 0.941176
38 UDM 0.568182 0.9
39 5BU 0.56338 0.927536
40 U4S 0.557143 0.763889
41 UD1 0.555556 0.913043
42 UD2 0.555556 0.913043
43 CSQ 0.550562 0.863014
44 CSV 0.550562 0.863014
45 U2S 0.541667 0.777778
46 U3S 0.541667 0.763889
47 CNU 0.540541 0.941176
48 S5P 0.535211 0.901408
49 16B 0.534247 0.901408
50 U2P 0.528571 0.939394
51 DU 0.527778 0.911765
52 UMP 0.527778 0.911765
53 HP7 0.526882 0.926471
54 UD7 0.526882 0.913043
55 MJZ 0.521277 0.9
56 UP6 0.521127 0.884058
57 12V 0.515789 0.887324
58 F5G 0.515789 0.913043
59 UD4 0.515789 0.9
60 HWU 0.515789 0.887324
61 F5P 0.515789 0.9
62 BMP 0.513889 0.955224
63 UP5 0.510204 0.84
64 DKX 0.507246 0.732394
65 NUP 0.506849 0.927536
66 U6M 0.506849 0.969697
67 IUG 0.505155 0.797468
68 EPZ 0.5 0.9
69 U1S 0.5 0.76
70 4TC 0.5 0.818182
71 JW5 0.5 0.955224
72 EEB 0.49505 0.887324
73 A U 0.49505 0.815789
74 EPU 0.49505 0.887324
75 UDZ 0.494949 0.84
76 H2U 0.486111 0.911765
77 OMP 0.480519 0.969697
78 6AU 0.480519 0.969697
79 6CN 0.480519 0.941176
80 TKW 0.48 0.927536
81 UMF 0.479452 0.869565
82 UUA 0.477612 0.757576
83 U U U U 0.476744 0.954545
84 BMQ 0.472222 0.939394
85 PUP 0.47191 0.926471
86 G U 0.471154 0.797468
87 5HM 0.467532 0.888889
88 O7E 0.463415 0.941176
89 ICR 0.460526 0.830986
90 UMA 0.458716 0.9
91 O7M 0.45679 0.941176
92 UC5 0.455696 0.885714
93 UTP U U U 0.454545 0.909091
94 CDP 0.45 0.927536
95 2TU 0.449275 0.760563
96 FNU 0.441558 0.876712
97 2QR 0.439655 0.810127
98 DUD 0.4375 0.898551
99 N3E 0.4375 0.743243
100 2OM 0.435897 0.925373
101 U21 0.434783 0.797468
102 U20 0.434783 0.797468
103 U22 0.434783 0.777778
104 DUT 0.433735 0.898551
105 HF4 0.433735 0.927536
106 CTP 0.433735 0.927536
107 8OP 0.428571 0.849315
108 8GM 0.421687 0.853333
109 5GW 0.420455 0.927536
110 U A A U 0.418803 0.853333
111 4RA 0.414634 0.842105
112 DUP 0.411765 0.873239
113 DUN 0.409639 0.873239
114 UD0 0.408 0.831169
115 UVC 0.407895 0.842857
116 UM3 0.407895 0.897059
117 C5G 0.404255 0.875
118 UPA 0.401869 0.828947
119 A U C C 0.401639 0.794872
120 UAG 0.4 0.851351
121 A G U 0.4 0.7875
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DW4; Ligand: U5P; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 4dw4.bio2) has 13 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4DW4; Ligand: U5P; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 4dw4.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 4DW4; Ligand: U5P; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 4dw4.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 4DW4; Ligand: U5P; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 4dw4.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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