Receptor
PDB id Resolution Class Description Source Keywords
3SFG 2.21 Å EC: 2.-.-.- CRYSTAL STRUCTURE OF MURINE NOROVIRUS RNA DEPENDENT RNA POLY COMPLEX WITH 2THIOURIDINE(2TU) MURINE NOROVIRUS 1 RIGHT HAND CONFORMATION POLYMERASE RNA BINDING TRANSFERAS
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
2TU A:601;
B:601;
C:601;
 Valid;
Valid;
Valid;
 none;
none;
none;
 Kd = 0.865 uM
260.267 C9 H12 N2 O5 S C1=CN...
GOL A:611;
A:612;
A:613;
A:614;
A:615;
A:616;
A:617;
A:618;
A:619;
A:620;
A:621;
A:622;
B:610;
B:611;
B:612;
B:613;
B:614;
B:615;
B:616;
C:613;
C:614;
C:615;
C:616;
C:617;
C:618;
 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;
 submit data
92.094 C3 H8 O3 C(C(C...
MG A:623;
B:617;
C:619;
 Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
 submit data
24.305 Mg [Mg+2...
SO4 A:602;
A:603;
A:604;
A:605;
A:606;
A:607;
A:608;
A:609;
A:610;
B:602;
B:603;
B:604;
B:605;
B:606;
B:607;
B:608;
B:609;
C:602;
C:603;
C:604;
C:605;
C:606;
C:607;
C:608;
C:609;
C:610;
C:611;
C:612;
 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;
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;
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: 2TU; Similar ligands found: 33
No: Ligand ECFP6 Tc MDL keys Tc
1 2TU 1 1
2 URI 0.666667 0.888889
3 CJB 0.603448 0.84375
4 ZEB 0.483333 0.888889
5 DKX 0.476923 0.764706
6 CTD 0.47541 0.857143
7 URD 0.47541 0.809524
8 DHZ 0.467742 0.888889
9 BRD 0.460317 0.84127
10 AR3 0.460317 0.848485
11 CTN 0.460317 0.848485
12 UDP 0.452055 0.774648
13 U 0.449275 0.760563
14 U5P 0.449275 0.760563
15 UPU 0.443038 0.774648
16 U4S 0.442857 0.746479
17 5UD 0.4375 0.823529
18 U3P 0.434783 0.746479
19 UA3 0.434783 0.746479
20 UTP 0.434211 0.774648
21 U2S 0.430556 0.760563
22 U3S 0.430556 0.746479
23 U5F 0.428571 0.774648
24 U2P 0.414286 0.760563
25 URM 0.411765 0.767123
26 UPG 0.411765 0.777778
27 GDU 0.411765 0.777778
28 660 0.411765 0.767123
29 UFM 0.411765 0.777778
30 44P 0.410959 0.743243
31 GPQ 0.402985 0.782609
32 UNP 0.4 0.753425
33 5AE 0.4 0.818182
Similar Ligands (3D)
Ligand no: 1; Ligand: 2TU; Similar ligands found: 219
No: Ligand Similarity coefficient
1 DCZ 0.9661
2 DUR 0.9618
3 TYU 0.9557
4 UUA 0.9552
5 PIR 0.9515
6 F01 0.9512
7 GEO 0.9500
8 THM 0.9464
9 I5A 0.9427
10 THU 0.9425
11 5BT 0.9425
12 B86 0.9415
13 TIZ 0.9403
14 0DN 0.9402
15 DNB 0.9346
16 ID2 0.9330
17 DDU 0.9328
18 PUR 0.9320
19 RBV 0.9298
20 MCY 0.9296
21 MZR 0.9287
22 ADN 0.9271
23 5CD 0.9266
24 NOS 0.9263
25 A4D 0.9263
26 5MD 0.9220
27 K80 0.9214
28 SCT 0.9199
29 5N5 0.9180
30 A 0.9177
31 9DI 0.9175
32 PF1 0.9173
33 PRH 0.9171
34 HPR 0.9171
35 1DA 0.9163
36 5AD 0.9155
37 TIA 0.9104
38 FMC 0.9099
39 FMB 0.9098
40 DBM 0.9093
41 3D1 0.9090
42 DKZ 0.9078
43 HNK 0.9070
44 PQT 0.9068
45 TMC 0.9066
46 TAL 0.9064
47 TBN 0.9061
48 6HX 0.9059
49 ANU 0.9053
50 78U 0.9024
51 AHU 0.9017
52 1KN 0.9015
53 FM1 0.9010
54 AD3 0.9003
55 RFZ 0.9002
56 QBS 0.9002
57 BP3 0.8991
58 IMH 0.8991
59 MDR 0.8987
60 A4Q 0.8984
61 LDC 0.8980
62 MTA 0.8977
63 2FA 0.8972
64 MTM 0.8967
65 16Z 0.8964
66 TH4 0.8955
67 MTH 0.8952
68 GMP 0.8949
69 UA2 0.8948
70 FTU 0.8947
71 N8M 0.8945
72 RLG 0.8941
73 A4B 0.8940
74 9UL 0.8937
75 3DT 0.8936
76 B2T 0.8927
77 B4O 0.8927
78 TR7 0.8924
79 MTP 0.8923
80 Z15 0.8923
81 RAB 0.8915
82 HNL 0.8910
83 XYA 0.8883
84 TRP 0.8871
85 FM2 0.8868
86 IMG 0.8865
87 ID8 0.8857
88 GPK 0.8856
89 MUK 0.8855
90 5ID 0.8854
91 NNR 0.8852
92 9W5 0.8849
93 HJ8 0.8848
94 EKH 0.8844
95 DK4 0.8843
96 3B4 0.8841
97 ENG 0.8840
98 W29 0.8836
99 A6H 0.8835
100 HWD 0.8832
101 9PL 0.8830
102 LTT 0.8829
103 GPU 0.8828
104 Z57 0.8822
105 X11 0.8822
106 TI7 0.8811
107 SLY 0.8809
108 SY4 0.8806
109 8CB 0.8799
110 AUV 0.8799
111 2GD 0.8794
112 C0H 0.8793
113 0GA 0.8793
114 5NB 0.8790
115 FNA 0.8790
116 A8Q 0.8785
117 WOE 0.8783
118 EXR 0.8772
119 6J9 0.8766
120 6J3 0.8764
121 N2Y 0.8764
122 L13 0.8762
123 GLS 0.8761
124 OX2 0.8758
125 ZIQ 0.8755
126 DIF 0.8754
127 LLT 0.8754
128 7D7 0.8750
129 RVB 0.8749
130 ZYV 0.8748
131 3CR 0.8744
132 CC5 0.8742
133 CPW 0.8740
134 GL2 0.8738
135 MIF 0.8737
136 AWE 0.8735
137 GL4 0.8735
138 A4T 0.8731
139 F63 0.8729
140 5JT 0.8727
141 GL7 0.8724
142 TCL 0.8721
143 38B 0.8720
144 IM4 0.8717
145 977 0.8717
146 HVJ 0.8716
147 AMQ 0.8716
148 3TC 0.8707
149 M2T 0.8707
150 FTV 0.8701
151 GL5 0.8698
152 A4N 0.8696
153 WS7 0.8696
154 TOH 0.8695
155 WSD 0.8694
156 PVK 0.8693
157 EAT 0.8692
158 AZC 0.8689
159 HNH 0.8687
160 BP6 0.8686
161 GN6 0.8681
162 E0O 0.8681
163 1Z6 0.8681
164 1WC 0.8680
165 XDK 0.8678
166 EAJ 0.8677
167 BZE 0.8676
168 FC2 0.8674
169 BPY 0.8672
170 46P 0.8672
171 FT2 0.8669
172 8UY 0.8668
173 EBP 0.8666
174 DBS 0.8666
175 CGW 0.8664
176 PVQ 0.8662
177 61M 0.8662
178 QMR 0.8659
179 QTS 0.8656
180 NCT 0.8655
181 OUB 0.8652
182 WVV 0.8650
183 43F 0.8650
184 CE2 0.8646
185 DTR 0.8643
186 EN1 0.8641
187 TYR 0.8631
188 50C 0.8629
189 RUG 0.8622
190 27M 0.8620
191 OBP 0.8619
192 1U7 0.8617
193 6NZ 0.8617
194 A4V 0.8614
195 ETV 0.8611
196 AVA 0.8610
197 EXL 0.8599
198 1SF 0.8592
199 IA2 0.8592
200 Y4L 0.8590
201 5P3 0.8587
202 4OG 0.8583
203 SDF 0.8578
204 4I5 0.8571
205 YOF 0.8571
206 UP6 0.8569
207 OCZ 0.8568
208 CP6 0.8563
209 2LT 0.8562
210 MJ5 0.8561
211 X6P 0.8558
212 A4G 0.8557
213 9FH 0.8540
214 BQ5 0.8540
215 FCD 0.8539
216 XFE 0.8529
217 26C 0.8526
218 2LB 0.8520
219 NI9 0.8503
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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