Receptor
PDB id Resolution Class Description Source Keywords
5VYH 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MERS-COV S1 N-TERMINAL DOMAIN MIDDLE EAST RESPIRATORY SYNDROME-RELATCORONAVIRUS FUSION GLYCOPROTEIN VIRUS VIRAL PROTEIN
Ref.: IMMUNOGENICITY AND STRUCTURES OF A RATIONALLY DESIG PREFUSION MERS-COV SPIKE ANTIGEN. PROC. NATL. ACAD. SCI. V. 114 E7348 2017 U.S.A.
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:406;
A:403;
A:402;
A:407;
A:408;
A:401;
A:405;
A:404;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
FOL A:409;
Valid;
none;
submit data
441.397 C19 H19 N7 O6 c1cc(...
MPD A:410;
Invalid;
none;
submit data
118.174 C6 H14 O2 C[C@@...
IMD A:411;
Invalid;
none;
submit data
69.085 C3 H5 N2 c1c[n...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5VYH 2 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF MERS-COV S1 N-TERMINAL DOMAIN MIDDLE EAST RESPIRATORY SYNDROME-RELATCORONAVIRUS FUSION GLYCOPROTEIN VIRUS VIRAL PROTEIN
Ref.: IMMUNOGENICITY AND STRUCTURES OF A RATIONALLY DESIG PREFUSION MERS-COV SPIKE ANTIGEN. PROC. NATL. ACAD. SCI. V. 114 E7348 2017 U.S.A.
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1256 families.
1 5VYH - FOL C19 H19 N7 O6 c1cc(ccc1C....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1068 families.
1 5VYH - FOL C19 H19 N7 O6 c1cc(ccc1C....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 922 families.
1 5VYH - FOL C19 H19 N7 O6 c1cc(ccc1C....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: FOL; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 FOL 1 1
2 28Z 0.617647 0.967742
3 29C 0.617647 0.967742
4 29D 0.617647 0.967742
5 DZF 0.58 0.983333
6 04J 0.545455 0.885246
7 DHF 0.514563 0.863636
8 9L9 0.45 0.791045
9 3TZ 0.447368 0.863636
10 FON 0.447368 0.802817
11 THF 0.446429 0.780822
12 83A 0.445455 0.921875
13 TLL 0.436975 0.75
14 LYA 0.429907 0.875
15 FFO 0.429825 0.802817
16 THG 0.428571 0.863636
17 1YJ 0.428571 0.863636
18 C2F 0.421053 0.77027
19 MTX 0.410714 0.779412
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5VYH; Ligand: FOL; Similar sites found: 8
This union binding pocket(no: 1) in the query (biounit: 5vyh.bio1) has 16 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 1G9J BGC SGC BGC SGC BGC SGC BGC SGC 0.02006 0.43774 1.74927
2 2WPF FAD 0.04375 0.43104 1.74927
3 2F5Z FAD 0.02675 0.41827 2.04082
4 2D24 XYS XYS 0.007048 0.41762 2.91545
5 4M52 FAD 0.02061 0.42341 3.207
6 2Z49 AMG 0.01393 0.41182 5.53936
7 2OX9 GAL NAG FUC 0.01308 0.41336 5.71429
8 2WOX NDP 0.02887 0.40815 8.74636
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