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 A:5154;
A:5158;
B:5158;
D:5151;
D:5154;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
none;
none;
none;
none;
none;
submit data
408.404 n/a O=C(N...
NAG NAG BMA A:5151;
B:5151;
C:5158;
Invalid;
Invalid;
Invalid;
none;
none;
none;
submit data
570.545 n/a O=C(N...
NAG NAG BMA MAN MAN MAN MAN D:5158;
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
Ligand no: 1; Ligand: SID; Similar ligands found: 24
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 SIA NAG 0.430108 0.745763
12 SIO 0.428571 0.92
13 SIA SIA SIA 0.421053 0.785714
14 MUS 0.418367 0.728814
15 GAL SIA 0.417582 0.767857
16 SLB SIA 0.417582 0.785714
17 SIA SIA 0.417582 0.785714
18 SIA 2FG 0.414894 0.728814
19 SLB SIA SIA 0.413043 0.785714
20 SIA GAL 0.413043 0.781818
21 SLB SIA SIA SIA SIA 0.413043 0.785714
22 SIA SIA SIA SLB 0.413043 0.785714
23 SIA SIA SIA SIA SIA SIA SIA 0.413043 0.785714
24 4U2 0.411765 0.8
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 3I27; Ligand: SID; Similar sites found: 36
This union binding pocket(no: 1) in the query (biounit: 3i27.bio2) has 14 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 5IXJ THR 0.008859 0.43897 1.5625
2 2R4J 13P 0.0235 0.43551 1.5625
3 4GCZ FMN 0.005238 0.43521 1.82292
4 4Q9N NAI 0.03647 0.40722 2.01342
5 1ME8 RVP 0.03368 0.41434 2.08333
6 2GKS ADP 0.02071 0.40814 2.60417
7 5ULP KB1 0.0199 0.41362 2.61194
8 4CNK FAD 0.02692 0.42161 3.125
9 5JY4 ISC 0.01174 0.41136 3.125
10 4U7W NDP 0.04099 0.40096 3.125
11 5JNN 6LM 0.004461 0.44595 3.15789
12 5HK9 64O 0.008395 0.42838 3.32226
13 5L9G MO0 0.01629 0.41007 3.7037
14 4INI AMP 0.01744 0.40274 3.84615
15 4Q5M ROC 0.03599 0.40753 3.94089
16 1U7Z PMT 0.04744 0.40315 3.9823
17 4YHQ G10 0.02242 0.42088 4.0404
18 1IDA 0PO 0.028 0.41774 4.0404
19 1T36 U 0.02334 0.40207 4.16667
20 3MDV CL6 0.04238 0.40478 4.42708
21 2RGO FAD 0.03108 0.41722 4.94792
22 5BO9 CSF 0.02886 0.4037 4.95356
23 5SVV FMN 0.009927 0.42289 5.83942
24 4EES FMN 0.00476 0.43923 6.95652
25 3IS2 FAD 0.01629 0.42234 7.14286
26 5DKK FMN 0.00994 0.42104 7.58621
27 5OO5 UUA 0.007478 0.42334 8.06452
28 4WUJ FMN 0.007548 0.42713 8.16327
29 2Z6C FMN 0.004743 0.4374 10.0775
30 3ZW2 GAL FUC 0.01276 0.40734 11.4943
31 3ZW2 NAG GAL FUC 0.01586 0.40481 11.4943
32 4R38 RBF 0.005639 0.43547 12.1429
33 2VZZ SCA 0.02073 0.41804 12.3853
34 3D78 NBB 0.03103 0.40056 12.605
35 5C9J STE 0.01996 0.40729 13.1313
36 4RKS MEV 0.01193 0.41312 15.727
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