Receptor
PDB id Resolution Class Description Source Keywords
4C7W 2.5 Å EC: 3.1.1.53 CRYSTAL STRUCTURE OF MOUSE HEPATITIS VIRUS STRAIN S HEMAGGLU ESTERASE IN COMPLEX WITH 4-O-ACETYLATED SIALIC ACID MURINE HEPATITIS VIRUS HYDROLASE RECEPTOR DESTROYING RECEPTOR BINDING
Ref.: THE MURINE CORONAVIRUS HEMAGGLUTININ-ESTERASE RECEPTOR-BINDING SITE: A MAJOR SHIFT IN LIGAND SPEC THROUGH MODEST CHANGES IN ARCHITECTURE. PLOS PATHOG. V. 8 02492 2012
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:1521;
B:1521;
A:941;
B:1961;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG BMA D:1;
H:1;
F:1;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
570.545 n/a O=C(N...
K A:802;
B:802;
 Part of Protein;
Part of Protein;
 none;
none;
 submit data
39.098 K [K+]
SIO B:801;
A:801;
 Valid;
Valid;
 none;
none;
 submit data
407.37 C16 H25 N O11 CC(=O...
NAG NAG E:1;
C:1;
G:1;
I:1;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
408.404 n/a O=C(N...
NAG NAG BMA MAN MAN MAN MAN J:1;
 Invalid;
 none;
 submit data
1219.11 n/a O=C(N...
GOL B:803;
 Invalid;
 none;
 submit data
92.094 C3 H8 O3 C(C(C...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5JIL 1.85 Å EC: 3.1.1.53 CRYSTAL STRUCTURE OF RAT CORONAVIRUS STRAIN NEW-JERSEY HEMAG ESTERASE IN COMPLEX WITH 4N-ACETYL SIALIC ACID RAT CORONAVIRUS HEMAGGLUTIN ESTERASE HEPATITIS VIRUS CORONAVIRUS VIRAL PSIALIC ACID
Ref.: CORONAVIRUS RECEPTOR SWITCH EXPLAINED FROM THE STEREOCHEMISTRY OF PROTEIN-CARBOHYDRATE INTERACTION SINGLE MUTATION. PROC.NATL.ACAD.SCI.USA V. 113 E3111 2016
Members (2)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4C7W - SIO C16 H25 N O11 CC(=O)N[C@....
2 5JIL - 6KL C14 H24 N2 O9 CC(=O)N[C@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4C7W - SIO C16 H25 N O11 CC(=O)N[C@....
2 5JIL - 6KL C14 H24 N2 O9 CC(=O)N[C@....
3 3CL5 - SIO C16 H25 N O11 CC(=O)N[C@....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 4C7W - SIO C16 H25 N O11 CC(=O)N[C@....
2 5JIL - 6KL C14 H24 N2 O9 CC(=O)N[C@....
3 3CL5 - SIO C16 H25 N O11 CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SIO; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 SIO 1 1
2 79J 0.519481 0.918367
3 MNA 0.467532 0.959184
4 6KL 0.461538 0.903846
5 SID 0.428571 0.92
6 NXD 0.418605 0.851852
7 GAL 5N6 0.40404 0.851852
Similar Ligands (3D)
Ligand no: 1; Ligand: SIO; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5JIL; Ligand: 6KL; 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: 5jil.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5JIL; Ligand: 6KL; 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: 5jil.bio1) has 23 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5JIL; Ligand: 6KL; 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: 5jil.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5JIL; Ligand: 6KL; 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: 5jil.bio1) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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