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
244.203 C9 H13 N2 O9 P O=C1N...
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 1256 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 1068 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 922 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: 101
No: Ligand ECFP6 Tc MDL keys Tc
1 CSV 1 1
2 CSQ 1 1
3 UPU 0.617021 0.902778
4 C3P 0.561798 0.90411
5 A U C C 0.55814 0.85
6 C 0.555556 0.917808
7 C5P 0.555556 0.917808
8 CAR 0.555556 0.917808
9 U5P 0.550562 0.863014
10 C C 0.539216 0.917808
11 CDP 0.536842 0.905405
12 UDP 0.531915 0.851351
13 C5G 0.528302 0.932432
14 UA3 0.522222 0.849315
15 U3P 0.522222 0.849315
16 CTP 0.520408 0.905405
17 URM 0.519231 0.866667
18 660 0.519231 0.866667
19 44P 0.516129 0.818182
20 UTP 0.515464 0.851351
21 7XL 0.514852 0.906667
22 U U 0.509434 0.864865
23 UPG 0.504762 0.878378
24 GDU 0.504762 0.878378
25 UFM 0.504762 0.878378
26 GUD 0.504762 0.878378
27 CDP MG 0.5 0.868421
28 UDP UDP 0.5 0.849315
29 2KH 0.494949 0.828947
30 CTN 0.494253 0.821918
31 AR3 0.494253 0.821918
32 G C 0.491935 0.829268
33 UDP GAL 0.490741 0.853333
34 U2F 0.490741 0.833333
35 UPF 0.490741 0.833333
36 URI 0.488372 0.780822
37 U 0.488372 0.780822
38 Y6W 0.485981 0.833333
39 C2G 0.485714 0.918919
40 UNP 0.485149 0.828947
41 OMC OMU OMG OMG U 0.478571 0.77907
42 UFG 0.477064 0.833333
43 CDM 0.477064 0.860759
44 UDM 0.473684 0.855263
45 A U 0.471545 0.825
46 GPC 0.46875 0.811765
47 UDH 0.46729 0.8125
48 UPP 0.46729 0.853333
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 UD1 0.452991 0.866667
57 UD2 0.452991 0.866667
58 U A A U 0.451852 0.814815
59 G C C C 0.451852 0.829268
60 UAD 0.45045 0.853333
61 UDX 0.45045 0.853333
62 C2P 0.447917 0.891892
63 G G G C 0.44697 0.819277
64 U A C C 0.442748 0.8375
65 CTP C C C C 0.442623 0.878378
66 UGA 0.442478 0.864865
67 UGB 0.442478 0.864865
68 I5A 0.43956 0.783784
69 PUP 0.4375 0.828947
70 UP5 0.435484 0.825
71 A G U 0.433566 0.819277
72 4TC 0.428571 0.804878
73 U U U U 0.427273 0.851351
74 U2P 0.427083 0.837838
75 MCN 0.426357 0.833333
76 EPU 0.425197 0.844156
77 EEB 0.425197 0.844156
78 91P 0.421875 0.8
79 U4S 0.418367 0.6875
80 MJZ 0.418033 0.855263
81 EPZ 0.417323 0.855263
82 DKZ 0.416667 0.74026
83 CG2 0.415385 0.841463
84 UD4 0.414634 0.855263
85 12V 0.414634 0.893333
86 HWU 0.414634 0.893333
87 APU 0.414062 0.825
88 1AA 0.413223 0.871795
89 G G G RPC 0.412214 0.783133
90 UTP U U U 0.410714 0.835616
91 U2S 0.41 0.721519
92 U3S 0.41 0.708861
93 HP7 0.409836 0.853333
94 UD7 0.409836 0.842105
95 G U34 0.407692 0.819277
96 UDZ 0.401575 0.802469
97 U G A 0.401361 0.819277
98 CH 0.4 0.878378
99 FN5 0.4 0.8625
100 UMA 0.4 0.855263
101 U2G 0.4 0.841463
Ligand no: 2; Ligand: CSV; Similar ligands found: 101
No: Ligand ECFP6 Tc MDL keys Tc
1 CSV 1 1
2 CSQ 1 1
3 UPU 0.617021 0.902778
4 C3P 0.561798 0.90411
5 A U C C 0.55814 0.85
6 C 0.555556 0.917808
7 C5P 0.555556 0.917808
8 CAR 0.555556 0.917808
9 U5P 0.550562 0.863014
10 C C 0.539216 0.917808
11 CDP 0.536842 0.905405
12 UDP 0.531915 0.851351
13 C5G 0.528302 0.932432
14 UA3 0.522222 0.849315
15 U3P 0.522222 0.849315
16 CTP 0.520408 0.905405
17 URM 0.519231 0.866667
18 660 0.519231 0.866667
19 44P 0.516129 0.818182
20 UTP 0.515464 0.851351
21 7XL 0.514852 0.906667
22 U U 0.509434 0.864865
23 UPG 0.504762 0.878378
24 GDU 0.504762 0.878378
25 UFM 0.504762 0.878378
26 GUD 0.504762 0.878378
27 CDP MG 0.5 0.868421
28 UDP UDP 0.5 0.849315
29 2KH 0.494949 0.828947
30 CTN 0.494253 0.821918
31 AR3 0.494253 0.821918
32 G C 0.491935 0.829268
33 UDP GAL 0.490741 0.853333
34 U2F 0.490741 0.833333
35 UPF 0.490741 0.833333
36 URI 0.488372 0.780822
37 U 0.488372 0.780822
38 Y6W 0.485981 0.833333
39 C2G 0.485714 0.918919
40 UNP 0.485149 0.828947
41 OMC OMU OMG OMG U 0.478571 0.77907
42 UFG 0.477064 0.833333
43 CDM 0.477064 0.860759
44 UDM 0.473684 0.855263
45 A U 0.471545 0.825
46 GPC 0.46875 0.811765
47 UDH 0.46729 0.8125
48 UPP 0.46729 0.853333
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 UD1 0.452991 0.866667
57 UD2 0.452991 0.866667
58 U A A U 0.451852 0.814815
59 G C C C 0.451852 0.829268
60 UAD 0.45045 0.853333
61 UDX 0.45045 0.853333
62 C2P 0.447917 0.891892
63 G G G C 0.44697 0.819277
64 U A C C 0.442748 0.8375
65 CTP C C C C 0.442623 0.878378
66 UGA 0.442478 0.864865
67 UGB 0.442478 0.864865
68 I5A 0.43956 0.783784
69 PUP 0.4375 0.828947
70 UP5 0.435484 0.825
71 A G U 0.433566 0.819277
72 4TC 0.428571 0.804878
73 U U U U 0.427273 0.851351
74 U2P 0.427083 0.837838
75 MCN 0.426357 0.833333
76 EPU 0.425197 0.844156
77 EEB 0.425197 0.844156
78 91P 0.421875 0.8
79 U4S 0.418367 0.6875
80 MJZ 0.418033 0.855263
81 EPZ 0.417323 0.855263
82 DKZ 0.416667 0.74026
83 CG2 0.415385 0.841463
84 UD4 0.414634 0.855263
85 12V 0.414634 0.893333
86 HWU 0.414634 0.893333
87 APU 0.414062 0.825
88 1AA 0.413223 0.871795
89 G G G RPC 0.412214 0.783133
90 UTP U U U 0.410714 0.835616
91 U2S 0.41 0.721519
92 U3S 0.41 0.708861
93 HP7 0.409836 0.853333
94 UD7 0.409836 0.842105
95 G U34 0.407692 0.819277
96 UDZ 0.401575 0.802469
97 U G A 0.401361 0.819277
98 CH 0.4 0.878378
99 FN5 0.4 0.8625
100 UMA 0.4 0.855263
101 U2G 0.4 0.841463
Ligand no: 3; Ligand: U; Similar ligands found: 90
No: Ligand ECFP6 Tc MDL keys Tc
1 U 1 1
2 URI 1 1
3 CJB 0.895833 0.949153
4 DKX 0.709091 0.857143
5 2TU 0.666667 0.888889
6 U5P 0.661017 0.848485
7 U4S 0.65 0.833333
8 UA3 0.644068 0.833333
9 U3P 0.644068 0.833333
10 U2S 0.629032 0.848485
11 U3S 0.629032 0.833333
12 UDP 0.625 0.863636
13 44P 0.603175 0.826087
14 UPU 0.6 0.863636
15 UTP 0.597015 0.863636
16 U2P 0.590164 0.848485
17 UDP UDP 0.575758 0.861538
18 2KH 0.565217 0.838235
19 UUA 0.561404 0.864407
20 ZEB 0.553571 0.966102
21 GDU 0.552632 0.865672
22 UFM 0.552632 0.865672
23 URM 0.552632 0.852941
24 GUD 0.552632 0.865672
25 UPG 0.552632 0.865672
26 660 0.552632 0.852941
27 UNP 0.549296 0.838235
28 Y6W 0.545455 0.816901
29 N3E 0.544118 0.835821
30 DHZ 0.534483 0.966102
31 UDP GAL 0.531646 0.865672
32 U2F 0.531646 0.816901
33 UPF 0.531646 0.816901
34 UMF 0.53125 0.757143
35 U1S 0.527027 0.8
36 BRD 0.525424 0.915254
37 UVC 0.515625 0.782609
38 UFG 0.5125 0.816901
39 DUR 0.508475 0.903226
40 AR3 0.5 0.919355
41 UDH 0.5 0.794521
42 CTN 0.5 0.919355
43 UPP 0.5 0.838235
44 5UD 0.5 0.920635
45 CTD 0.491525 0.9
46 URD 0.491525 0.881356
47 CSV 0.488372 0.780822
48 CSQ 0.488372 0.780822
49 UDM 0.488372 0.84058
50 3UC 0.488095 0.816901
51 U U 0.481481 0.823529
52 UD1 0.477273 0.852941
53 UD2 0.477273 0.852941
54 UAD 0.47561 0.838235
55 UDX 0.47561 0.838235
56 USQ 0.464286 0.730769
57 UGB 0.464286 0.850746
58 UGA 0.464286 0.850746
59 GPQ 0.460317 0.875
60 G3N 0.458824 0.814286
61 PUP 0.457831 0.811594
62 GPK 0.453125 0.875
63 GPU 0.446154 0.875
64 6SY 0.43662 0.80597
65 0YQ 0.435897 0.835821
66 EPZ 0.428571 0.84058
67 CH 0.428571 0.811594
68 U U U U 0.426829 0.808824
69 D1M 0.426471 0.903226
70 UM3 0.426471 0.782609
71 12V 0.425532 0.828571
72 HWU 0.425532 0.828571
73 D1J 0.424658 0.848485
74 EPU 0.424242 0.828571
75 EEB 0.424242 0.828571
76 A U 0.424242 0.76
77 UTP U U U 0.421687 0.818182
78 HP7 0.419355 0.838235
79 UD7 0.419355 0.826087
80 G U34 0.415842 0.7125
81 MJZ 0.414894 0.814286
82 5AE 0.412698 0.887097
83 UD4 0.410526 0.814286
84 UMP 0.408451 0.771429
85 DU 0.408451 0.771429
86 UP5 0.408163 0.76
87 DDU 0.403226 0.793651
88 IUG 0.402062 0.721519
89 4TC 0.4 0.74026
90 DUS 0.4 0.701299
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4DW4; Ligand: U5P; Similar sites found: 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 P-value (APoc) PS_Score (APoc) Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 4DW4; Ligand: U5P; Similar sites found: 18
This union binding pocket(no: 2) in the query (biounit: 4dw4.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1UO4 PIH 0.003715 0.44091 None
2 5NTW 98N 0.02387 0.41598 1.79641
3 3I9U DTU 0.009177 0.41573 1.79641
4 4ZOM 4Q3 0.01704 0.40529 1.79641
5 1TV5 N8E 0.01096 0.41198 2.39521
6 5IBE 69M 0.04517 0.40731 2.99401
7 4RW3 TDA 0.01346 0.40433 4.19162
8 5U98 1KX 0.04682 0.42107 5.05051
9 5APJ 76E 0.03272 0.40743 5.38922
10 5APK 76E 0.03322 0.40585 5.38922
11 5MBC FMN 0.02064 0.40107 5.38922
12 1I0B PEL 0.01031 0.42052 5.98802
13 1ZSQ PIB 0.0134 0.41792 6.58683
14 1IYB 5GP 0.0000294 0.51292 16.1677
15 1UCD U5P 0.00005061 0.52109 18.5629
16 1UCD URA 0.00022 0.42479 18.5629
17 2EA1 GPG 0.00003214 0.4608 20.3593
18 1VD3 U2P 0.0000833 0.44525 26.9461
Pocket No.: 3; Query (leader) PDB : 4DW4; Ligand: U5P; Similar sites found: 16
This union binding pocket(no: 3) in the query (biounit: 4dw4.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 3CV2 COA 0.0244 0.4049 2.39521
2 3RGA ILD 0.009688 0.41139 3.59281
3 1SR7 MOF 0.009766 0.42091 4.79042
4 1GEG GLC 0.01853 0.41624 4.79042
5 1X0P FAD 0.008335 0.40144 4.8951
6 5L2J 70E 0.0186 0.4328 5.10204
7 5L2J 6UL 0.01764 0.4328 5.10204
8 2ZCQ B65 0.01174 0.4285 5.38922
9 1U08 PLP 0.005492 0.41818 5.38922
10 2XMY CDK 0.0417 0.41248 5.38922
11 4IEH 1E9 0.01038 0.40998 5.38922
12 4WVW SLT 0.006036 0.43264 5.55556
13 3G08 FEE 0.006583 0.44877 7.07071
14 3QUZ QUV 0.03562 0.40954 7.18563
15 3N7S 3N7 0.004878 0.42782 15.625
16 4QWT ACD 0.01715 0.40259 19.1617
Pocket No.: 4; Query (leader) PDB : 4DW4; Ligand: U5P; 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: 4dw4.bio1) has 18 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
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