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 1610 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 1331 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 1144 families.
1 5VYH - FOL C19 H19 N7 O6 c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: FOL; Similar ligands found: 20
No: Ligand ECFP6 Tc MDL keys Tc
1 FOL 1 1
2 28Z 0.617647 0.967742
3 29D 0.617647 0.967742
4 29C 0.617647 0.967742
5 DZF 0.58 0.983333
6 04J 0.545455 0.885246
7 FGD 0.524752 0.95
8 DHF 0.514563 0.863636
9 9L9 0.45 0.791045
10 FON 0.447368 0.802817
11 3TZ 0.447368 0.863636
12 THF 0.446429 0.780822
13 83A 0.445455 0.921875
14 TLL 0.436975 0.75
15 LYA 0.429907 0.875
16 FFO 0.429825 0.802817
17 THG 0.428571 0.863636
18 1YJ 0.428571 0.863636
19 C2F 0.421053 0.77027
20 MTX 0.410714 0.779412
Similar Ligands (3D)
Ligand no: 1; Ligand: FOL; Similar ligands found: 5
No: Ligand Similarity coefficient
1 GPB 0.9445
2 DDF 0.9356
3 MOT 0.9261
4 GHW 0.9127
5 GHC 0.8834
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5VYH; Ligand: FOL; 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: 5vyh.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
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