Receptor
PDB id Resolution Class Description Source Keywords
3I27 2 Å EC: 3.1.1.53 STRUCTURE OF BOVINE TOROVIRUS HEMAGGLUTININ-ESTERASE IN COMP RECEPTOR BREDA VIRUS SEROTYPE 1 SGNH-HYDROLASE FOLD SWISS ROLL ENVELOPE PROTEIN GLYCOPROTHEMAGGLUTININ MEMBRANE TRANSMEMBRANE VIRION CELL MEMBRAHYDROLASE
Ref.: STRUCTURAL BASIS FOR LIGAND AND SUBSTRATE RECOGNITI TOROVIRUS HEMAGGLUTININ ESTERASES PROC.NATL.ACAD.SCI.USA V. 106 15897 2009
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NAG A:5156;
A:5157;
B:5154;
D:5156;
D:5157;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
221.208 C8 H15 N O6 CC(=O...
NAG NAG F:1;
K:1;
L:1;
G:1;
I:1;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
 submit data
408.404 n/a O=C(N...
NAG NAG BMA H:1;
E:1;
J:1;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
570.545 n/a O=C(N...
NAG NAG BMA MAN MAN MAN MAN M:1;
 Invalid;
 none;
 submit data
1219.11 n/a O=C(N...
SID D:1001;
 Valid;
 none;
 submit data
381.399 C14 H23 N O9 S CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
3I27 2 Å EC: 3.1.1.53 STRUCTURE OF BOVINE TOROVIRUS HEMAGGLUTININ-ESTERASE IN COMP RECEPTOR BREDA VIRUS SEROTYPE 1 SGNH-HYDROLASE FOLD SWISS ROLL ENVELOPE PROTEIN GLYCOPROTHEMAGGLUTININ MEMBRANE TRANSMEMBRANE VIRION CELL MEMBRAHYDROLASE
Ref.: STRUCTURAL BASIS FOR LIGAND AND SUBSTRATE RECOGNITI TOROVIRUS HEMAGGLUTININ ESTERASES PROC.NATL.ACAD.SCI.USA V. 106 15897 2009
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 3I27 - SID C14 H23 N O9 S CC(=O)N[C@....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3I27 - SID C14 H23 N O9 S CC(=O)N[C@....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 3I27 - SID C14 H23 N O9 S CC(=O)N[C@....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: SID; Similar ligands found: 21
No: Ligand ECFP6 Tc MDL keys Tc
1 SID 1 1
2 MNA 0.734375 0.92
3 NXD 0.666667 0.851852
4 MN0 0.583333 0.882353
5 BND 0.573171 0.867925
6 SIA CMO 0.555556 0.901961
7 6KL 0.513514 0.833333
8 SIA 0.459459 0.82
9 SLB 0.459459 0.82
10 CNP 0.432099 0.727273
11 NAG SIA 0.430108 0.745763
12 SIO 0.428571 0.92
13 GAL SIA 0.426966 0.781818
14 SIA SIA SIA 0.421053 0.785714
15 MUS 0.418367 0.728814
16 SIA SIA 0.417582 0.785714
17 2FG SIA 0.414894 0.728814
18 SIA SIA SIA SIA SIA SIA SIA 0.413043 0.785714
19 SLB SIA SIA SIA 0.413043 0.785714
20 SLB SIA SIA 0.413043 0.785714
21 SLB SIA SIA SIA SIA 0.413043 0.785714
Similar Ligands (3D)
Ligand no: 1; Ligand: SID; Similar ligands found: 2
No: Ligand Similarity coefficient
1 SFJ 0.8649
2 NGC 0.8600
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3I27; Ligand: SID; 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: 3i27.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
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