Receptor
PDB id Resolution Class Description Source Keywords
3SFU 2.5 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF MURINE NOROVIRUS RNA DEPENDENT RNA POLY COMPLEX WITH RIBAVIRIN MURINE NOROVIRUS 1 RIGHT HANDED FOLD VIRAL REPLICATION ENZYME RNA BINDING TR
Ref.: CRYSTAL STRUCTURES OF MURINE NOROVIRUS-1 RNA-DEPEND POLYMERASE IN COMPLEX WITH 2-THIOURIDINE OR RIBAVIR VIROLOGY V. 426 143 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
GOL A:611;
A:612;
A:613;
A:614;
A:615;
A:616;
A:617;
A:618;
A:619;
A:620;
B:610;
B:611;
B:612;
B:613;
B:614;
B:615;
B:616;
B:617;
B:618;
C:606;
C:616;
C:617;
C:618;
C:619;
C:620;
C:621;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
MG A:610;
B:609;
C:604;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
24.305 Mg [Mg+2...
RBV A:601;
B:601;
C:601;
 Valid;
Valid;
Valid;
 none;
none;
none;
 submit data
244.205 C8 H12 N4 O5 c1nc(...
SO4 A:602;
A:603;
A:604;
A:605;
A:606;
A:607;
A:608;
A:609;
B:602;
B:603;
B:604;
B:605;
B:606;
B:607;
B:608;
C:602;
C:603;
C:605;
C:607;
C:608;
C:609;
C:610;
C:611;
C:612;
C:613;
C:614;
C:615;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
none;
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
3UR0 2.45 Å EC: 2.-.-.- CRYSTAL STRUCTURES OF MURINE NOROVIRUS RNA-DEPENDENT RNA POL COMPLEX WITH SURAMIN MURINE NOROVIRUS RNA-DEPENDENT RNA POLYMERASE TRANSFERASE-TRANSFERASE INHIBICOMPLEX
Ref.: STRUCTURE-BASED INHIBITION OF NOROVIRUS RNA-DEPENDE POLYMERASES. J.MOL.BIOL. V. 419 198 2012
Members (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 313 families.
1 4NRU ic50 = 115 nM 2NG C25 H19 N3 O10 S2 Cc1ccc(cc1....
2 3UR0 ic50 = 70 nM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
3 3SFG Kd = 0.865 uM 2TU C9 H12 N2 O5 S C1=CN(C(=S....
4 3SFU - RBV C8 H12 N4 O5 c1nc(nn1[C....
5 4O4R ic50 = 0.88 uM 20V C18 H15 N4 O14 P S2 Cc1c(c(c(c....
70% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 277 families.
1 4NRU ic50 = 115 nM 2NG C25 H19 N3 O10 S2 Cc1ccc(cc1....
2 3UR0 ic50 = 70 nM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
3 3SFG Kd = 0.865 uM 2TU C9 H12 N2 O5 S C1=CN(C(=S....
4 3SFU - RBV C8 H12 N4 O5 c1nc(nn1[C....
5 4O4R ic50 = 0.88 uM 20V C18 H15 N4 O14 P S2 Cc1c(c(c(c....
6 4LQ9 - 21D C10 H8 O6 S2 c1cc2c(ccc....
7 4NRT ic50 = 1000 nM 2NG C25 H19 N3 O10 S2 Cc1ccc(cc1....
50% Homology Family (7)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 212 families.
1 4NRU ic50 = 115 nM 2NG C25 H19 N3 O10 S2 Cc1ccc(cc1....
2 3UR0 ic50 = 70 nM SVR C51 H40 N6 O23 S6 Cc1ccc(cc1....
3 3SFG Kd = 0.865 uM 2TU C9 H12 N2 O5 S C1=CN(C(=S....
4 3SFU - RBV C8 H12 N4 O5 c1nc(nn1[C....
5 4O4R ic50 = 0.88 uM 20V C18 H15 N4 O14 P S2 Cc1c(c(c(c....
6 4LQ9 - 21D C10 H8 O6 S2 c1cc2c(ccc....
7 4NRT ic50 = 1000 nM 2NG C25 H19 N3 O10 S2 Cc1ccc(cc1....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: RBV; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 RBV 1 1
2 RVP 0.672414 0.835821
3 MZR 0.442623 0.870968
Similar Ligands (3D)
Ligand no: 1; Ligand: RBV; Similar ligands found: 149
No: Ligand Similarity coefficient
1 TIA 0.9589
2 ADN 0.9478
3 TIZ 0.9457
4 CTN 0.9444
5 THM 0.9345
6 URI 0.9327
7 NOS 0.9309
8 2TU 0.9298
9 DCZ 0.9298
10 PUR 0.9289
11 A 0.9278
12 FMC 0.9268
13 PRH 0.9262
14 5AD 0.9258
15 HPR 0.9250
16 NNR 0.9224
17 3D1 0.9222
18 A4D 0.9214
19 MTA 0.9184
20 DBM 0.9179
21 1DA 0.9167
22 TBN 0.9148
23 DUR 0.9147
24 5UD 0.9135
25 DNB 0.9133
26 B86 0.9116
27 6MD 0.9109
28 5GV 0.9107
29 5N5 0.9079
30 CTD 0.9073
31 RFZ 0.9071
32 XYA 0.9068
33 5AE 0.9048
34 K80 0.9042
35 URD 0.9028
36 B21 0.9025
37 IMH 0.9023
38 UUA 0.9020
39 EAT 0.9015
40 5ID 0.9008
41 AD3 0.8998
42 GEO 0.8995
43 NIR 0.8994
44 8OX 0.8986
45 M3N 0.8982
46 PIR 0.8978
47 TYU 0.8975
48 FMB 0.8974
49 FC2 0.8970
50 9DI 0.8968
51 THU 0.8967
52 A18 0.8966
53 5FD 0.8962
54 3AD 0.8962
55 EKH 0.8960
56 2J2 0.8953
57 ZEB 0.8945
58 TAL 0.8941
59 NQ7 0.8932
60 FTU 0.8928
61 RUG 0.8922
62 RVD 0.8912
63 5CD 0.8902
64 FM2 0.8886
65 YE6 0.8886
66 CFE 0.8881
67 AR3 0.8879
68 MTP 0.8878
69 MTH 0.8876
70 TJM 0.8872
71 4UO 0.8869
72 5CX 0.8868
73 LVP 0.8864
74 A7K 0.8858
75 1KN 0.8853
76 NWW 0.8853
77 JF8 0.8847
78 5I5 0.8840
79 1A5 0.8818
80 Y3J 0.8812
81 UA2 0.8803
82 0GA 0.8799
83 JW8 0.8795
84 DHZ 0.8791
85 MTI 0.8788
86 AZC 0.8786
87 LOT 0.8783
88 16Z 0.8778
89 MTM 0.8778
90 5F1 0.8777
91 M83 0.8764
92 H5E 0.8763
93 DDU 0.8760
94 EAJ 0.8759
95 FER 0.8744
96 GJK 0.8741
97 PTB 0.8738
98 PRO LEU 0.8728
99 4K2 0.8726
100 ARJ 0.8720
101 ZME 0.8720
102 RPP 0.8706
103 D9Z 0.8704
104 KBR 0.8701
105 OX2 0.8701
106 5C1 0.8696
107 PUE 0.8685
108 RVB 0.8681
109 M7P 0.8680
110 4GU 0.8677
111 A8Q 0.8674
112 ODK 0.8674
113 1ER 0.8673
114 F63 0.8673
115 KW7 0.8673
116 5F4 0.8671
117 MCF 0.8662
118 ANU 0.8659
119 RAB 0.8655
120 3VQ 0.8652
121 DKZ 0.8651
122 VCE 0.8651
123 W29 0.8642
124 JFZ 0.8641
125 BRD 0.8638
126 KWH 0.8634
127 0NX 0.8631
128 26C 0.8613
129 FM1 0.8609
130 5MD 0.8606
131 RVC 0.8604
132 5SJ 0.8602
133 4MP 0.8600
134 ILE VAL 0.8593
135 G30 0.8589
136 ZEZ 0.8588
137 4FF 0.8585
138 KYN 0.8581
139 VXX 0.8575
140 CK2 0.8571
141 ITW 0.8564
142 F6P 0.8563
143 D3G 0.8560
144 FHV 0.8558
145 2GA 0.8556
146 5E4 0.8537
147 PQT 0.8532
148 0A1 0.8527
149 CP6 0.8517
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3UR0; Ligand: SVR; 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: 3ur0.bio3) has 45 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3UR0; Ligand: SVR; 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: 3ur0.bio3) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 3UR0; Ligand: SVR; 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: 3ur0.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 3UR0; Ligand: SVR; 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: 3ur0.bio4) has 27 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 5; Query (leader) PDB : 3UR0; Ligand: SVR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 5) in the query (biounit: 3ur0.bio4) has 45 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 6; Query (leader) PDB : 3UR0; Ligand: SVR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 6) in the query (biounit: 3ur0.bio4) has 45 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 7; Query (leader) PDB : 3UR0; Ligand: SVR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 7) in the query (biounit: 3ur0.bio4) has 26 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 8; Query (leader) PDB : 3UR0; Ligand: SVR; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 8) in the query (biounit: 3ur0.bio4) has 26 residues
No: Leader PDB Ligand Sequence Similarity
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