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 F:7;
F:5;
C:5;
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;
E:2;
E:1;
D:1;
D:2;
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 G:1;
Part of Protein;
none;
submit data
408.404 n/a O=C(N...
NAG NAG BMA BMA BMA C:1;
Part of Protein;
none;
submit data
n/a n/a
NAG NAG BMA BMA MAN F:1;
Part of Protein;
none;
submit data
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 1579 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 1312 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 1130 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: 107
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 C5P 0.555556 0.917808
8 CAR 0.555556 0.917808
9 C 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 2TM 0.525253 0.87013
17 U3P 0.522222 0.849315
18 UA3 0.522222 0.849315
19 HF4 0.520408 0.905405
20 CTP 0.520408 0.905405
21 URM 0.519231 0.866667
22 660 0.519231 0.866667
23 44P 0.516129 0.818182
24 UTP 0.515464 0.851351
25 0RC 0.514852 0.883117
26 7XL 0.514852 0.906667
27 U5F 0.510204 0.851351
28 U U 0.509434 0.864865
29 GUD 0.504762 0.878378
30 UPG 0.504762 0.878378
31 UFM 0.504762 0.878378
32 GDU 0.504762 0.878378
33 UDP UDP 0.5 0.849315
34 2KH 0.494949 0.828947
35 CTN 0.494253 0.821918
36 AR3 0.494253 0.821918
37 G C 0.491935 0.829268
38 U2F 0.490741 0.833333
39 UPF 0.490741 0.833333
40 URI 0.488372 0.780822
41 G U 0.487805 0.829268
42 Y6W 0.485981 0.833333
43 C2G 0.485714 0.918919
44 UNP 0.485149 0.828947
45 CDM 0.477064 0.860759
46 UFG 0.477064 0.833333
47 UDM 0.473684 0.855263
48 A U 0.471545 0.825
49 GPC 0.46875 0.811765
50 UDH 0.46729 0.8125
51 UPP 0.46729 0.853333
52 A G C C 0.465649 0.817073
53 G3N 0.464286 0.855263
54 3UC 0.460177 0.833333
55 CJB 0.455556 0.767123
56 CXY 0.455357 0.906667
57 USQ 0.455357 0.795181
58 CDC 0.454545 0.797619
59 A C A C 0.453846 0.85
60 UD2 0.452991 0.866667
61 UD1 0.452991 0.866667
62 G C C C 0.451852 0.829268
63 U A A U 0.451852 0.814815
64 UDX 0.45045 0.853333
65 UAD 0.45045 0.853333
66 C2P 0.447917 0.891892
67 G G G C 0.44697 0.819277
68 U A C C 0.442748 0.8375
69 CTP C C C C 0.442623 0.878378
70 UGB 0.442478 0.864865
71 UGA 0.442478 0.864865
72 I5A 0.43956 0.783784
73 PUP 0.4375 0.828947
74 UP5 0.435484 0.825
75 A G U 0.433566 0.819277
76 A G U U 0.428571 0.819277
77 4TC 0.428571 0.804878
78 U U U U 0.427273 0.851351
79 U2P 0.427083 0.837838
80 MCN 0.426357 0.833333
81 EPU 0.425197 0.844156
82 EEB 0.425197 0.844156
83 91P 0.421875 0.8
84 U4S 0.418367 0.6875
85 MJZ 0.418033 0.855263
86 EPZ 0.417323 0.855263
87 DKZ 0.416667 0.74026
88 CG2 0.415385 0.841463
89 HWU 0.414634 0.893333
90 12V 0.414634 0.893333
91 UD4 0.414634 0.855263
92 F5G 0.414634 0.842105
93 F5P 0.414634 0.855263
94 APU 0.414062 0.825
95 1AA 0.413223 0.871795
96 G G G RPC 0.412214 0.783133
97 UTP U U U 0.410714 0.835616
98 U A 0.410448 0.814815
99 U3S 0.41 0.708861
100 U2S 0.41 0.721519
101 UD7 0.409836 0.842105
102 HP7 0.409836 0.853333
103 G U34 0.407692 0.819277
104 UDZ 0.401575 0.802469
105 U2G 0.4 0.841463
106 UMA 0.4 0.855263
107 FN5 0.4 0.8625
Ligand no: 2; Ligand: CSV; Similar ligands found: 107
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 C5P 0.555556 0.917808
8 CAR 0.555556 0.917808
9 C 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 2TM 0.525253 0.87013
17 U3P 0.522222 0.849315
18 UA3 0.522222 0.849315
19 HF4 0.520408 0.905405
20 CTP 0.520408 0.905405
21 URM 0.519231 0.866667
22 660 0.519231 0.866667
23 44P 0.516129 0.818182
24 UTP 0.515464 0.851351
25 0RC 0.514852 0.883117
26 7XL 0.514852 0.906667
27 U5F 0.510204 0.851351
28 U U 0.509434 0.864865
29 GUD 0.504762 0.878378
30 UPG 0.504762 0.878378
31 UFM 0.504762 0.878378
32 GDU 0.504762 0.878378
33 UDP UDP 0.5 0.849315
34 2KH 0.494949 0.828947
35 CTN 0.494253 0.821918
36 AR3 0.494253 0.821918
37 G C 0.491935 0.829268
38 U2F 0.490741 0.833333
39 UPF 0.490741 0.833333
40 URI 0.488372 0.780822
41 G U 0.487805 0.829268
42 Y6W 0.485981 0.833333
43 C2G 0.485714 0.918919
44 UNP 0.485149 0.828947
45 CDM 0.477064 0.860759
46 UFG 0.477064 0.833333
47 UDM 0.473684 0.855263
48 A U 0.471545 0.825
49 GPC 0.46875 0.811765
50 UDH 0.46729 0.8125
51 UPP 0.46729 0.853333
52 A G C C 0.465649 0.817073
53 G3N 0.464286 0.855263
54 3UC 0.460177 0.833333
55 CJB 0.455556 0.767123
56 CXY 0.455357 0.906667
57 USQ 0.455357 0.795181
58 CDC 0.454545 0.797619
59 A C A C 0.453846 0.85
60 UD2 0.452991 0.866667
61 UD1 0.452991 0.866667
62 G C C C 0.451852 0.829268
63 U A A U 0.451852 0.814815
64 UDX 0.45045 0.853333
65 UAD 0.45045 0.853333
66 C2P 0.447917 0.891892
67 G G G C 0.44697 0.819277
68 U A C C 0.442748 0.8375
69 CTP C C C C 0.442623 0.878378
70 UGB 0.442478 0.864865
71 UGA 0.442478 0.864865
72 I5A 0.43956 0.783784
73 PUP 0.4375 0.828947
74 UP5 0.435484 0.825
75 A G U 0.433566 0.819277
76 A G U U 0.428571 0.819277
77 4TC 0.428571 0.804878
78 U U U U 0.427273 0.851351
79 U2P 0.427083 0.837838
80 MCN 0.426357 0.833333
81 EPU 0.425197 0.844156
82 EEB 0.425197 0.844156
83 91P 0.421875 0.8
84 U4S 0.418367 0.6875
85 MJZ 0.418033 0.855263
86 EPZ 0.417323 0.855263
87 DKZ 0.416667 0.74026
88 CG2 0.415385 0.841463
89 HWU 0.414634 0.893333
90 12V 0.414634 0.893333
91 UD4 0.414634 0.855263
92 F5G 0.414634 0.842105
93 F5P 0.414634 0.855263
94 APU 0.414062 0.825
95 1AA 0.413223 0.871795
96 G G G RPC 0.412214 0.783133
97 UTP U U U 0.410714 0.835616
98 U A 0.410448 0.814815
99 U3S 0.41 0.708861
100 U2S 0.41 0.721519
101 UD7 0.409836 0.842105
102 HP7 0.409836 0.853333
103 G U34 0.407692 0.819277
104 UDZ 0.401575 0.802469
105 U2G 0.4 0.841463
106 UMA 0.4 0.855263
107 FN5 0.4 0.8625
Ligand no: 3; Ligand: U; Similar ligands found: 126
No: Ligand ECFP6 Tc MDL keys Tc
1 U5P 1 1
2 U 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 U5F 0.735294 0.984615
8 UDP UDP 0.727273 0.953846
9 UPU 0.694444 0.954545
10 UNP 0.690141 0.955224
11 660 0.662338 0.913043
12 URM 0.662338 0.913043
13 URI 0.661017 0.848485
14 UFM 0.641026 0.926471
15 GDU 0.641026 0.926471
16 GUD 0.641026 0.926471
17 UPG 0.641026 0.926471
18 U2F 0.6375 0.875
19 UPF 0.6375 0.875
20 Y6W 0.632911 0.875
21 UPP 0.628205 0.926471
22 UDH 0.628205 0.851351
23 UFG 0.617284 0.875
24 CJB 0.603175 0.80597
25 UDX 0.597561 0.926471
26 UAD 0.597561 0.926471
27 3UC 0.588235 0.875
28 U U 0.585366 0.969697
29 UGA 0.583333 0.940298
30 UGB 0.583333 0.940298
31 USQ 0.583333 0.807692
32 5FU 0.57971 0.927536
33 G3N 0.576471 0.9
34 U3P 0.573529 0.953846
35 UA3 0.573529 0.953846
36 CAR 0.571429 0.941176
37 C 0.571429 0.941176
38 C5P 0.571429 0.941176
39 UDM 0.568182 0.9
40 5BU 0.56338 0.927536
41 U4S 0.557143 0.763889
42 UD2 0.555556 0.913043
43 UD1 0.555556 0.913043
44 CSQ 0.550562 0.863014
45 CSV 0.550562 0.863014
46 U2S 0.541667 0.777778
47 U3S 0.541667 0.763889
48 CNU 0.540541 0.941176
49 S5P 0.535211 0.901408
50 16B 0.534247 0.901408
51 U2P 0.528571 0.939394
52 UMP 0.527778 0.911765
53 DU 0.527778 0.911765
54 UD7 0.526882 0.913043
55 HP7 0.526882 0.926471
56 MJZ 0.521277 0.9
57 UP6 0.521127 0.884058
58 F5G 0.515789 0.913043
59 F5P 0.515789 0.9
60 12V 0.515789 0.887324
61 UD4 0.515789 0.9
62 HWU 0.515789 0.887324
63 BMP 0.513889 0.955224
64 UP5 0.510204 0.84
65 DKX 0.507246 0.732394
66 NUP 0.506849 0.927536
67 U6M 0.506849 0.969697
68 LSU 0.505882 0.746988
69 IUG 0.505155 0.797468
70 U1S 0.5 0.76
71 4TC 0.5 0.818182
72 EPZ 0.5 0.9
73 JW5 0.5 0.955224
74 EEB 0.49505 0.887324
75 EPU 0.49505 0.887324
76 A U 0.49505 0.815789
77 UDZ 0.494949 0.84
78 H2U 0.486111 0.911765
79 YSU 0.483516 0.756098
80 6AU 0.480519 0.969697
81 6CN 0.480519 0.941176
82 OMP 0.480519 0.969697
83 TKW 0.48 0.927536
84 UMF 0.479452 0.869565
85 UUA 0.477612 0.757576
86 U U U U 0.476744 0.954545
87 BMQ 0.472222 0.939394
88 PUP 0.47191 0.926471
89 G U 0.471154 0.797468
90 5HM 0.467532 0.888889
91 O7E 0.463415 0.941176
92 ICR 0.460526 0.830986
93 UMA 0.458716 0.9
94 O7M 0.45679 0.941176
95 UC5 0.455696 0.885714
96 UTP U U U 0.454545 0.909091
97 CDP 0.45 0.927536
98 2TU 0.449275 0.760563
99 FNU 0.441558 0.876712
100 2TM 0.440476 0.888889
101 2QR 0.439655 0.810127
102 N3E 0.4375 0.743243
103 DUD 0.4375 0.898551
104 2OM 0.435897 0.925373
105 U21 0.434783 0.797468
106 U22 0.434783 0.777778
107 U20 0.434783 0.797468
108 CTP 0.433735 0.927536
109 HF4 0.433735 0.927536
110 DUT 0.433735 0.898551
111 8OP 0.428571 0.849315
112 8GM 0.421687 0.853333
113 5GW 0.420455 0.927536
114 U A A U 0.418803 0.853333
115 4RA 0.414634 0.842105
116 0RC 0.413793 0.851351
117 DUP 0.411765 0.873239
118 DUN 0.409639 0.873239
119 UD0 0.408 0.831169
120 UM3 0.407895 0.897059
121 UVC 0.407895 0.842857
122 C5G 0.404255 0.875
123 UPA 0.401869 0.828947
124 A U C C 0.401639 0.794872
125 UAG 0.4 0.851351
126 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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