Receptor
PDB id Resolution Class Description Source Keywords
3CL5 1.8 Å EC: 3.1.1.53 STRUCTURE OF CORONAVIRUS HEMAGGLUTININ-ESTERASE IN COMPLEX W DIACETYL SIALIC ACID BOVINE CORONAVIRUS SGNH-HYDROLASE FOLD SWISS ROLL ENVELOPE PROTEIN GLYCOPROTHEMAGGLUTININ MEMBRANE TRANSMEMBRANE VIRION HYDROLASE
Ref.: STRUCTURE OF CORONAVIRUS HEMAGGLUTININ-ESTERASE OFF INSIGHT INTO CORONA AND INFLUENZA VIRUS EVOLUTION. PROC.NATL.ACAD.SCI.USA V. 105 9065 2008
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
ACY A:2001;
Invalid;
none;
submit data
60.052 C2 H4 O2 CC(=O...
K A:2;
Part of Protein;
none;
submit data
39.098 K [K+]
NAG A:1961;
A:2520;
A:2521;
A:2523;
A:2527;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG A:2525;
Invalid;
none;
submit data
408.404 n/a O=C(N...
SIO A:1;
Valid;
none;
submit data
407.37 C16 H25 N O11 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3CL5 1.8 Å EC: 3.1.1.53 STRUCTURE OF CORONAVIRUS HEMAGGLUTININ-ESTERASE IN COMPLEX W DIACETYL SIALIC ACID BOVINE CORONAVIRUS SGNH-HYDROLASE FOLD SWISS ROLL ENVELOPE PROTEIN GLYCOPROTHEMAGGLUTININ MEMBRANE TRANSMEMBRANE VIRION HYDROLASE
Ref.: STRUCTURE OF CORONAVIRUS HEMAGGLUTININ-ESTERASE OFF INSIGHT INTO CORONA AND INFLUENZA VIRUS EVOLUTION. PROC.NATL.ACAD.SCI.USA V. 105 9065 2008
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3CL5 - SIO C16 H25 N O11 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
Ligand no: 1; Ligand: SIO; Similar ligands found: 6
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
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3CL5; Ligand: SIO; 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: 3cl5.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 3CL5; Ligand: SIO; 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: 3cl5.bio1) has 11 residues
No: Leader PDB Ligand Sequence Similarity
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