Receptor
PDB id Resolution Class Description Source Keywords
4PI9 1.48 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF S. AUREUS AUTOLYSIN E IN COMPLEX WITH M NAM-L-ALA-D-IGLU STAPHYLOCOCCUS AUREUS (STRAIN MU50 / A700699) AUTOLYSIN GLYCOSIDASE PEPTIDOGLYCAN MUROPEPTIDE HYDROLAS
Ref.: THE MECHANISM BEHIND THE SELECTION OF TWO DIFFERENT SITES IN NAG-NAM POLYMERS. IUCRJ V. 4 185 2017
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
SO4 A:303;
A:302;
A:301;
 Invalid;
Invalid;
Invalid;
 none;
none;
none;
 submit data
96.063 O4 S [O-]S...
CL A:308;
A:307;
A:309;
A:304;
A:306;
A:305;
A:310;
 Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
none;
none;
none;
 submit data
35.453 Cl [Cl-]
3LT A:311;
 Valid;
 none;
 submit data
492.478 C19 H32 N4 O11 C[C@@...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4PI8 1.39 Å NON-ENZYME: OTHER CRYSTAL STRUCTURE OF CATALYTIC MUTANT E138A OF S. AUREUS AUT IN COMPLEX WITH DISACCHARIDE NAG-NAM STAPHYLOCOCCUS AUREUS AUTOLYSIN PEPTIDOGLYCAN GLYCOSIDASE HYDROLASE
Ref.: THE MECHANISM BEHIND THE SELECTION OF TWO DIFFERENT SITES IN NAG-NAM POLYMERS IUCRJ V. 4 185 2017
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1610 families.
1 4PI7 - AMU NAG n/a n/a
2 4PI9 - 3LT C19 H32 N4 O11 C[C@@H](C(....
3 4PI8 - AMU NAG n/a n/a
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1331 families.
1 4PI7 - AMU NAG n/a n/a
2 4PI9 - 3LT C19 H32 N4 O11 C[C@@H](C(....
3 4PI8 - AMU NAG n/a n/a
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 1144 families.
1 4PI7 - AMU NAG n/a n/a
2 4PI9 - 3LT C19 H32 N4 O11 C[C@@H](C(....
3 4PI8 - AMU NAG n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 3LT; Similar ligands found: 15
No: Ligand ECFP6 Tc MDL keys Tc
1 3LT 1 1
2 DGN ALA NDG LAC 0.738095 0.980769
3 AMU ALA GMA LYS NH2 0.697917 0.910714
4 AMU ALA GMA LYS DAL DAL NH2 0.650485 0.910714
5 MUB ALA ZGL ALY DAL NH2 0.644231 0.87931
6 MUB ALA NAG ZGL 0.578431 0.927273
7 AMU 0.565789 0.843137
8 ALA FGA API DAL DAL MUB 0.559633 0.944444
9 MUB ALA NAG DGN 0.5 0.927273
10 AMU ALA NAG DGL 0.495327 0.909091
11 MUB ALA NAG GLN 0.459459 0.909091
12 89A 0.445652 0.821429
13 AMV ALA FGA LYS DAL DAL 0.440678 0.894737
14 AH0 ALA FGA LYS 0.421053 0.836066
15 UAG 0.419118 0.675676
Similar Ligands (3D)
Ligand no: 1; Ligand: 3LT; Similar ligands found: 0
No: Ligand Similarity coefficient
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 4PI8; Ligand: AMU NAG; 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: 4pi8.bio1) has 15 residues
No: Leader PDB Ligand Sequence Similarity
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