Receptor
PDB id Resolution Class Description Source Keywords
4LQ9 2.04 Å EC: 7.-.-.- CRYSTAL STRUCTURE OF HUMAN NOROVIRUS RNA-DEPENDENT RNA-POLYM COMPLEX WITH NAF2 NOROVIRUS RNA-DEPENDENT-RNA-POLYMERASE RDRP-INHIBOTIR COMPLEX VIRAL REPLICATION INHIBITOR COMPLEX
Ref.: NAPHTHALENE-SULFONATE INHIBITORS OF HUMAN NOROVIRUS RNA-DEPENDENT RNA-POLYMERASE. ANTIVIRAL RES. V. 102 23 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
21D A:601;
A:602;
 Valid;
Valid;
 none;
none;
 submit data
288.297 C10 H8 O6 S2 c1cc2...
MG A:603;
 Part of Protein;
 none;
 submit data
24.305 Mg [Mg+2...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4NRT 2.02 Å EC: 7.-.-.- HUMAN NOROVIRUS POLYMERASE BOUND TO COMPOUND 6 (SURAMIN DERI NORWALK-LIKE VIRUS RNA DEPENDENT RNA POLYMERASE VIRAL PROTEIN-TRANSCRIPTION INCOMPLEX
Ref.: STRUCTURAL BASES OF NOROVIRUS RNA DEPENDENT RNA POL INHIBITION BY NOVEL SURAMIN-RELATED COMPOUNDS. PLOS ONE V. 9 91765 2014
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 319 families.
1 4LQ9 - 21D C10 H8 O6 S2 c1cc2c(ccc....
2 4NRT ic50 = 1000 nM 2NG C25 H19 N3 O10 S2 Cc1ccc(cc1....
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: 21D; Similar ligands found: 3
No: Ligand ECFP6 Tc MDL keys Tc
1 21D 1 1
2 5NS 0.617647 0.837209
3 TK4 0.434783 0.705882
Similar Ligands (3D)
Ligand no: 1; Ligand: 21D; Similar ligands found: 63
No: Ligand Similarity coefficient
1 MNS 0.9706
2 BHQ 0.9188
3 LZ2 0.9031
4 BIO 0.9007
5 2K8 0.9005
6 BNX 0.8991
7 3UG 0.8963
8 H4B 0.8940
9 E1K 0.8937
10 L1Q 0.8924
11 MQG 0.8924
12 V13 0.8918
13 KJ5 0.8912
14 7AP 0.8901
15 HBI 0.8896
16 H2B 0.8896
17 537 0.8895
18 HHS 0.8883
19 B56 0.8877
20 NAG 0.8864
21 PH2 0.8828
22 5NE 0.8826
23 HHR 0.8800
24 M3F 0.8791
25 0FR 0.8783
26 RH1 0.8769
27 8MO 0.8761
28 0J4 0.8754
29 FDR 0.8753
30 BA5 0.8747
31 NDG 0.8741
32 ST1 0.8737
33 THA 0.8728
34 549 0.8723
35 3TV 0.8719
36 N0Z 0.8713
37 Y0V 0.8709
38 B52 0.8704
39 9KZ 0.8694
40 ZSP 0.8689
41 NGA 0.8679
42 GJP 0.8671
43 NDD 0.8665
44 4KL 0.8654
45 DNA 0.8647
46 2KA 0.8645
47 WSD 0.8637
48 XM5 0.8637
49 27B 0.8629
50 PRF 0.8622
51 AA 0.8616
52 CHQ 0.8609
53 6E8 0.8604
54 MUR 0.8601
55 MS0 0.8600
56 5TY 0.8598
57 PLP 0.8596
58 ANF 0.8596
59 HNT 0.8594
60 CX6 0.8592
61 8HC 0.8581
62 SKF 0.8558
63 0FK 0.8527
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4NRT; Ligand: 2NG; 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: 4nrt.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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