Receptor
PDB id Resolution Class Description Source Keywords
6S04 2 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF AN INVERTING FAMILY GH156 EXOSIALIDASE UNCULTURED BACTERIUM PG7 IN COMPLEX WITH N-GLYCOLYLNEURAMIN UNCULTURED BACTERIUM PG7 (BETA/ALPHA )8 BARREL HYDROLASE SIALIDASE INVERTING HOMO
Ref.: INVERTING FAMILY GH156 SIALIDASES DEFINE AN UNUSUAL CATALYTIC MOTIF FOR GLYCOSIDASE ACTION. NAT COMMUN V. 10 4816 2019
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NGE B:705;
A:704;
 Valid;
Valid;
 none;
none;
 submit data
325.269 C11 H19 N O10 C1[C@...
GOL A:705;
B:701;
B:703;
A:703;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
92.094 C3 H8 O3 C(C(C...
ACT A:702;
B:704;
A:701;
B:702;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
59.044 C2 H3 O2 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
6S04 2 Å EC: 3.2.1.18 CRYSTAL STRUCTURE OF AN INVERTING FAMILY GH156 EXOSIALIDASE UNCULTURED BACTERIUM PG7 IN COMPLEX WITH N-GLYCOLYLNEURAMIN UNCULTURED BACTERIUM PG7 (BETA/ALPHA )8 BARREL HYDROLASE SIALIDASE INVERTING HOMO
Ref.: INVERTING FAMILY GH156 SIALIDASES DEFINE AN UNUSUAL CATALYTIC MOTIF FOR GLYCOSIDASE ACTION. NAT COMMUN V. 10 4816 2019
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 families.
1 6S04 - NGE C11 H19 N O10 C1[C@@H]([....
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 24 families.
1 6S04 - NGE C11 H19 N O10 C1[C@@H]([....
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 18 families.
1 6S04 - NGE C11 H19 N O10 C1[C@@H]([....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: NGE; Similar ligands found: 22
No: Ligand ECFP6 Tc MDL keys Tc
1 NGE 1 1
2 NGC 1 1
3 18D 0.793103 0.934783
4 SLB 0.754386 0.933333
5 SIA 0.754386 0.933333
6 42D 0.704918 0.857143
7 MN0 0.630769 0.916667
8 KDN 0.55 0.704545
9 KDM 0.55 0.704545
10 79J 0.486111 0.875
11 MNA 0.471429 0.877551
12 MBG NGC 0.45977 0.862745
13 SIA CMO 0.444444 0.86
14 SIA SIA 0.440476 0.811321
15 CNP 0.44 0.82
16 SLB SIA SIA SIA SIA 0.435294 0.811321
17 SLB SIA SIA SIA 0.435294 0.811321
18 SLB SIA SIA 0.435294 0.811321
19 SIA SIA SIA SIA SIA SIA SIA 0.435294 0.811321
20 KDO 0.421875 0.688889
21 GLC GAL NGC 0.414141 0.88
22 PH5 0.413793 0.846154
Similar Ligands (3D)
Ligand no: 1; Ligand: NGE; Similar ligands found: 18
No: Ligand Similarity coefficient
1 DAN 0.9527
2 4AM 0.9425
3 49A 0.9405
4 AXP 0.9383
5 DF4 0.9356
6 9AM 0.9345
7 EQP 0.9306
8 E3M 0.9295
9 G28 0.9236
10 GC9 0.9063
11 SFJ 0.8955
12 9GW 0.8816
13 0HX 0.8784
14 G39 0.8739
15 9GQ 0.8707
16 53Q 0.8672
17 9GT 0.8672
18 ST5 0.8578
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 6S04; Ligand: NGE; 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: 6s04.bio1) has 16 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 6S04; Ligand: NGE; 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: 6s04.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
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