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Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:516;
A:517;
A:518;
B:517;
C:518;
C:519;
C:520;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
submit data
96.063 O4 S [O-]S...
SVR B:516;
C:516;
C:517;
Valid;
Valid;
Valid;
none;
none;
none;
ic50 = 70 nM
1297.28 C51 H40 N6 O23 S6 Cc1cc...
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 269 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 237 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 187 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
Ligand no: 1; Ligand: SVR; Similar ligands found: 2
No: Ligand ECFP6 Tc MDL keys Tc
1 SVR 1 1
2 2NG 0.5 0.796875
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: 31
This union binding pocket(no: 1) in the query (biounit: 3ur0.bio3) has 45 residues
No: Leader PDB Ligand Sequence Similarity
1 3N75 G4P 1.35922
2 5X7Q GLC GLC 1.35922
3 2X1L MET 1.94175
4 4A91 GLU 2.34899
5 4MGA 27L 2.7451
6 6HQD SRT 2.85714
7 5G6U YJM 3.44828
8 1G5N UAP SGN IDS SGN 3.45912
9 3E3U NVC 3.5533
10 4UCC ZKW 3.86266
11 3WH2 FLC 4.08163
12 5CX6 CDP 4.27184
13 4P86 5GP 4.37158
14 3PPQ CHT 4.50161
15 2ZWS PLM 5.04854
16 5M36 9SZ 5.26316
17 3P7G MAN 5.47945
18 4CS9 AMP 5.82011
19 4HDH ATP 5.82524
20 1MFI FHC 7.89474
21 3CB0 FMN 8.09249
22 3HKW IX6 8.15534
23 4MIB 28M 8.34951
24 3ZZL TRP 8.57143
25 1RDL MMA 8.84956
26 4DS0 A2G GAL NAG FUC 9.20245
27 5FJJ MAN 9.90291
28 4A7W GTP 17.0833
29 1Y2F WAI 20.1439
30 2ILZ GTP 30.3688
31 3N6M GTP 34.632
Pocket No.: 2; Query (leader) PDB : 3UR0; Ligand: SVR; Similar sites found with APoc: 85
This union binding pocket(no: 2) in the query (biounit: 3ur0.bio3) has 26 residues
No: Leader PDB Ligand Sequence Similarity
1 1I0B PEL 1.50602
2 3W54 RNB 1.51976
3 3LRE ADP 1.69014
4 3MG9 GHP 3MY 3FG GHP GHP OMY 3FG 1.70068
5 3TDC 0EU 1.74757
6 1R6N 434 1.89573
7 3O01 DXC 1.94805
8 1GOJ ADP 1.97183
9 5IUY BOG 1.98676
10 2HHP FLC 2.13592
11 4IA6 EIC 2.13592
12 4RW3 SHV 2.31788
13 3E70 GDP 2.43902
14 2GN2 C5P 2.63158
15 6H8S FSZ 2.65781
16 4COL DTP 2.71845
17 4TV1 36M 2.78884
18 5EE7 5MV 2.87611
19 5TSH ADP 3.1068
20 4URN NOV 3.11111
21 2Q8G AZX 3.1941
22 2WPW ACO 3.24484
23 2WPX ACO 3.24484
24 3MD0 GDP 3.38028
25 4URS C2E 3.7234
26 5B0I BOG 3.79009
27 5W7B MYR 3.79147
28 3W5J GDP 3.92157
29 1ID0 ANP 3.94737
30 5OSW DIU 4.07767
31 5URY PAM 4.10959
32 1LVG ADP 4.54545
33 5GVR LMR 4.70085
34 4LWU 20U 4.70588
35 1NF8 BOG 4.83092
36 2BCG GER 4.85437
37 5H4S RAM 4.92958
38 4DE3 DN8 4.94297
39 4RYV ZEA 5.16129
40 3COB ADP 5.42005
41 4OGQ 7PH 5.5814
42 4OGQ SQD 5.5814
43 4YV5 SVR 5.7377
44 3EYK EYK 5.81395
45 4V1F BQ1 5.81395
46 6A20 ADP 5.94966
47 5UGW GSH 6.28571
48 5X3R 7Y3 6.34146
49 5OCA 9QZ 6.45161
50 5TDC NMM ILE PHE SER 6.57895
51 6BR8 6OU 6.74603
52 4URX FK1 7.02703
53 2GWH PCI 7.04698
54 3PHQ KDO 7.37327
55 1TV5 N8E 7.44921
56 5Y02 HBX 7.47664
57 1XVB 3BR 7.57282
58 2AWN ADP 7.61155
59 1HBK MYR 7.86517
60 2VWA PTY 7.92079
61 4I67 G G G RPC 8.04598
62 5MWE TCE 8.64198
63 5XJ7 87O 8.95522
64 4BTB PRO PRO PRO PRO PRO PRO PRO PRO PRO 9.20502
65 6CB2 OLC 9.21502
66 4O08 PO6 9.34579
67 4G86 BNT 9.50704
68 2VBQ BSJ 9.69697
69 3KPE TM3 11.7647
70 2WOR 2AN 13
71 5LX9 OLB 13.355
72 2CB8 MYA 13.7931
73 1RV1 IMZ 14.1176
74 3B6C SDN 14.9573
75 1WTC ACP 15.1703
76 2Y69 CHD 17.5676
77 5Z84 CHD 17.8082
78 5ZCO CHD 17.8082
79 5W97 CHD 17.8082
80 4ZGM 32M 19.3548
81 1LNX URI 23.4568
82 2ALG DAO 23.913
83 1NU4 MLA 26.8041
84 4OAS 2SW 33.3333
85 1M2Z BOG 38.0952
Pocket No.: 3; Query (leader) PDB : 3UR0; Ligand: SVR; Similar sites found with APoc: 28
This union binding pocket(no: 3) in the query (biounit: 3ur0.bio2) has 27 residues
No: Leader PDB Ligand Sequence Similarity
1 3KP6 SAL None
2 5A04 BGC 1.47493
3 2PYY GLU 1.75439
4 5EEH P9P 1.8617
5 2VVG ADP 2
6 3X01 AMP 2.52427
7 1MID LAP 3.2967
8 3UNN MET GLU ASP TPO GLN ALA ILE ASP 3.53982
9 4WGF HX2 3.90244
10 6CS8 F9Y 3.9604
11 1SQL GUN 4.10959
12 5C1M OLC 4.8
13 4DDY DN6 4.94297
14 3HNB 768 5.03145
15 5C79 PBU 5.33333
16 1GXO ADA ADA ADA 5.42169
17 5AWV GHP 3MY 3FG GHP GHP OMY 3FG NAG MAN 5.63107
18 3PEV IHP 5.72391
19 3ZZQ TRP 6.15385
20 1S8G DAO 6.61157
21 5V4R MGT 6.79012
22 5N8V KZZ 8.69565
23 2A9W UMP 8.71212
24 1JG0 UMP 8.71212
25 5M37 9SZ 10
26 2VOH CIT 10.828
27 1JG9 GLC 11.6505
28 4C1M NIH 12.037
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: 1
This union binding pocket(no: 5) in the query (biounit: 3ur0.bio4) has 45 residues
No: Leader PDB Ligand Sequence Similarity
1 1DKU AP2 4.4164
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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