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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: 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 6KL 0.513514 0.833333
7 SLB 0.459459 0.82
8 SIA 0.459459 0.82
9 CNP 0.432099 0.727273
10 SIA NAG 0.430108 0.745763
11 SIO 0.428571 0.92
12 SIA SIA SIA 0.421053 0.785714
13 MUS 0.418367 0.728814
14 SLB SIA 0.417582 0.785714
15 SIA SIA 0.417582 0.785714
16 SIA 2FG 0.414894 0.728814
17 SIA SIA SIA SIA SIA SIA SIA 0.413043 0.785714
18 SLB SIA SIA 0.413043 0.785714
19 GAL SIA 0.413043 0.781818
20 4U2 0.411765 0.8
21 SIA GAL 0.404255 0.781818
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: 69
This union binding pocket(no: 1) in the query (biounit: 3i27.bio2) has 14 residues
No: Leader PDB Ligand Sequence Similarity
1 2R4J 13P 1.5625
2 2R4J FAD 1.5625
3 6AMI TRP 1.5625
4 4HIA FMN 1.70455
5 4GCZ FMN 1.82292
6 4Q9N NAI 2.01342
7 1ME8 RVP 2.08333
8 1PVN MZP 2.12766
9 3P7N FMN 2.32558
10 2GKS ADP 2.60417
11 5ULP KB1 2.61194
12 1KDK DHT 2.82486
13 4Z87 5GP 2.86458
14 4CNK FAD 3.125
15 1DQS NAD 3.125
16 5JY4 ISC 3.125
17 1SGJ OAA 3.125
18 4U7W NDP 3.125
19 5JNN 6LM 3.15789
20 3ORF NAD 3.18725
21 5HK9 64O 3.32226
22 5OJI ISN 3.46154
23 5OJI NAP 3.46154
24 5L9G MO0 3.7037
25 4INI AMP 3.84615
26 3VZ3 NAP 3.90625
27 1RYI FAD 3.9267
28 1RYI GOA 3.9267
29 4Q5M ROC 3.94089
30 1U7Z PMT 3.9823
31 4YHQ G10 4.0404
32 1IDA 0PO 4.0404
33 4CSD MFU 4.04412
34 6GBV FMN 4.10959
35 1T36 U 4.16667
36 3MDV CL6 4.42708
37 6F7X MFU 4.44444
38 2PR5 FMN 4.54545
39 2RGO FAD 4.94792
40 5BO9 CSF 4.95356
41 5ZMY TAR 5.09554
42 5SVV FMN 5.83942
43 6C8X BVR 6.06061
44 4XF6 ADP 6.22711
45 4XF6 LIP 6.22711
46 4XF6 INS 6.22711
47 3BL7 DD1 6.64452
48 1RJW ETF 6.78466
49 4EES FMN 6.95652
50 3IS2 FAD 7.14286
51 3D72 FAD 7.38255
52 5DKK FMN 7.58621
53 5EF7 5OJ 7.69231
54 4LHD GLY 7.8125
55 5OO5 UUA 8.06452
56 4WUJ FMN 8.16327
57 3TAY MN0 9.20245
58 2Z6C FMN 10.0775
59 1N9L FMN 10.0917
60 3ZW2 GAL FUC 11.4943
61 3ZW2 NAG GAL FUC 11.4943
62 4R38 RBF 12.1429
63 2VZZ SCA 12.3853
64 3D78 NBB 12.605
65 5C9J STE 13.1313
66 4RKS MEV 15.727
67 2C3W GLC GLC GLC GLC 16.6667
68 5E62 Z3Q GAL 5N6 44.5312
69 5E65 5N6 GAL 44.5312
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