Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
BMA MAN BMA MAN B:1103;
Invalid;
none;
submit data n/a n/a n/a n/a
NAG A:1108;
B:1107;
B:1108;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG A:1106;
A:1109;
B:1101;
B:1109;
B:1111;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
none;
none;
none;
none;
none;
submit data
408.404 n/a O=C(N...
NAG NAG BMA MAN BMA A:1101;
A:1111;
Part of Protein;
Part of Protein;
none;
none;
submit data n/a n/a n/a n/a
SO4 A:1116;
A:1117;
B:1113;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
U5P A:1118;
A:1119;
B:1114;
B:1115;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
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 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: U5P; Similar ligands found: 120
No: Ligand ECFP6 Tc MDL keys Tc
1 U5P 1 1
2 44P 0.790323 0.941176
3 UDP 0.78125 0.984615
4 UTP 0.746269 0.984615
5 2KH 0.735294 0.955224
6 UDP UDP 0.727273 0.953846
7 UPU 0.694444 0.954545
8 UNP 0.690141 0.955224
9 URM 0.662338 0.913043
10 660 0.662338 0.913043
11 URI 0.661017 0.848485
12 U 0.661017 0.848485
13 UFM 0.641026 0.926471
14 GDU 0.641026 0.926471
15 UPG 0.641026 0.926471
16 GUD 0.641026 0.926471
17 U2F 0.6375 0.875
18 UPF 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 UDP GAL 0.597561 0.898551
27 3UC 0.588235 0.875
28 U U 0.585366 0.969697
29 UGB 0.583333 0.940298
30 USQ 0.583333 0.807692
31 UGA 0.583333 0.940298
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 C 0.571429 0.941176
37 CH 0.571429 0.926471
38 CAR 0.571429 0.941176
39 C5P 0.571429 0.941176
40 UDM 0.568182 0.9
41 5BU 0.56338 0.927536
42 U4S 0.557143 0.763889
43 UD1 0.555556 0.913043
44 UD2 0.555556 0.913043
45 CSQ 0.550562 0.863014
46 CSV 0.550562 0.863014
47 U3S 0.541667 0.763889
48 U2S 0.541667 0.777778
49 CNU 0.540541 0.941176
50 S5P 0.535211 0.901408
51 16B 0.534247 0.901408
52 U2P 0.528571 0.939394
53 DU 0.527778 0.911765
54 UMP 0.527778 0.911765
55 HP7 0.526882 0.926471
56 UD7 0.526882 0.913043
57 MJZ 0.521277 0.9
58 UP6 0.521127 0.884058
59 UD4 0.515789 0.9
60 HWU 0.515789 0.887324
61 12V 0.515789 0.887324
62 BMP 0.513889 0.955224
63 UP5 0.510204 0.84
64 DKX 0.507246 0.732394
65 U6M 0.506849 0.969697
66 NUP 0.506849 0.927536
67 IUG 0.505155 0.797468
68 EPZ 0.5 0.9
69 U1S 0.5 0.76
70 JW5 0.5 0.955224
71 4TC 0.5 0.818182
72 EPU 0.49505 0.887324
73 A U 0.49505 0.815789
74 EEB 0.49505 0.887324
75 UDZ 0.494949 0.84
76 H2U 0.486111 0.911765
77 6AU 0.480519 0.969697
78 OMP 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 5HM 0.467532 0.888889
87 O7E 0.463415 0.941176
88 ICR 0.460526 0.830986
89 UMA 0.458716 0.9
90 O7M 0.45679 0.941176
91 UC5 0.455696 0.885714
92 UTP U U U 0.454545 0.909091
93 CDP 0.45 0.927536
94 2TU 0.449275 0.760563
95 FNU 0.441558 0.876712
96 2QR 0.439655 0.810127
97 N3E 0.4375 0.743243
98 DUD 0.4375 0.898551
99 2OM 0.435897 0.925373
100 U22 0.434783 0.777778
101 U21 0.434783 0.797468
102 U20 0.434783 0.797468
103 DUT 0.433735 0.898551
104 CTP 0.433735 0.927536
105 8OP 0.428571 0.849315
106 8GM 0.421687 0.853333
107 5GW 0.420455 0.927536
108 U A A U 0.418803 0.853333
109 4RA 0.414634 0.842105
110 DUP 0.411765 0.873239
111 DUN 0.409639 0.873239
112 CDP MG 0.409639 0.861111
113 UD0 0.408 0.831169
114 UVC 0.407895 0.842857
115 UM3 0.407895 0.897059
116 C5G 0.404255 0.875
117 UPA 0.401869 0.828947
118 A U C C 0.401639 0.794872
119 A G U 0.4 0.7875
120 UAG 0.4 0.851351
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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