Receptor
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
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:509;
A:505;
A:508;
A:506;
A:501;
A:507;
A:504;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
6KL A:513;
A:512;
 Valid;
Valid;
 none;
none;
 submit data
364.348 C14 H24 N2 O9 CC(=O...
NA A:510;
 Part of Protein;
 none;
 submit data
22.99 Na [Na+]
ZN A:511;
 Part of Protein;
 none;
 submit data
65.409 Zn [Zn+2...
NAG NAG B:1;
 Invalid;
 none;
 submit data
408.404 n/a O=C(N...
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: 6KL; Similar ligands found: 19
No: Ligand ECFP6 Tc MDL keys Tc
1 6KL 1 1
2 MNA 0.666667 0.903846
3 MN0 0.542857 0.903846
4 SIA CMO 0.536232 0.886792
5 SID 0.513514 0.833333
6 SIA 0.5 0.807692
7 NXD 0.5 0.872727
8 SLB 0.5 0.807692
9 79J 0.472973 0.865385
10 SIO 0.461538 0.903846
11 SFJ 0.450704 0.75
12 CNP 0.447368 0.75
13 BND 0.447059 0.854545
14 FSI 0.444444 0.736842
15 42D 0.432432 0.814815
16 GAL SIA 0.406977 0.77193
17 425 0.40404 0.607595
18 SIA SIA SIA 0.402174 0.807018
19 MUS 0.4 0.721311
Similar Ligands (3D)
Ligand no: 1; Ligand: 6KL; Similar ligands found: 2
No: Ligand Similarity coefficient
1 GYG 0.8962
2 ZMR 0.8942
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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