Receptor
PDB id Resolution Class Description Source Keywords
4KNL 1.55 Å EC: 3.5.1.28 CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS HYDROLASE AMIA IN WITH ITS LIGAND STAPHYLOCOCCUS AUREUS SUBSP. AUREUS PEPTIDOGLYCAN LIGAND COMPLEX AUTOLYSIN AMIDASE N-ACETYLML-ALANINE AMIDASE HYDROLASE-SUBSTRATE COMPLEX
Ref.: STRUCTURE-FUNCTION ANALYSIS OF STAPHYLOCOCCUS AUREU REVEALS THE DETERMINANTS OF PEPTIDOGLYCAN RECOGNITI CLEAVAGE. J.BIOL.CHEM. V. 289 11083 2014
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
NA B:504;
C:502;
A:504;
C:505;
D:502;
A:502;
B:502;
D:503;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
none;
none;
none;
none;
 submit data
22.99 Na [Na+]
MUB ALA ZGL ALY DAL NH2 F:1;
G:1;
 Valid;
Valid;
 none;
none;
 submit data
733.797 n/a O=C([...
TAR C:504;
 Invalid;
 none;
 submit data
150.087 C4 H6 O6 [C@H]...
MPD C:503;
 Invalid;
 none;
 submit data
118.174 C6 H14 O2 C[C@@...
IMD D:501;
C:501;
B:501;
A:501;
 Invalid;
Invalid;
Invalid;
Invalid;
 none;
none;
none;
none;
 submit data
69.085 C3 H5 N2 c1c[n...
FMT B:503;
A:503;
 Invalid;
Invalid;
 none;
none;
 submit data
46.025 C H2 O2 C(=O)...
OXM B:505;
 Invalid;
 none;
 submit data
89.05 C2 H3 N O3 C(=O)...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
4KNL 1.55 Å EC: 3.5.1.28 CRYSTAL STRUCTURE OF STAPHYLOCOCCUS AUREUS HYDROLASE AMIA IN WITH ITS LIGAND STAPHYLOCOCCUS AUREUS SUBSP. AUREUS PEPTIDOGLYCAN LIGAND COMPLEX AUTOLYSIN AMIDASE N-ACETYLML-ALANINE AMIDASE HYDROLASE-SUBSTRATE COMPLEX
Ref.: STRUCTURE-FUNCTION ANALYSIS OF STAPHYLOCOCCUS AUREU REVEALS THE DETERMINANTS OF PEPTIDOGLYCAN RECOGNITI CLEAVAGE. J.BIOL.CHEM. V. 289 11083 2014
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 7 families.
1 4KNL - MUB ALA ZGL ALY DAL NH2 n/a n/a
70% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 6 families.
1 4KNL - MUB ALA ZGL ALY DAL NH2 n/a n/a
50% Homology Family (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 4KNL - MUB ALA ZGL ALY DAL NH2 n/a n/a
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: MUB ALA ZGL ALY DAL NH2; Similar ligands found: 13
No: Ligand ECFP6 Tc MDL keys Tc
1 MUB ALA ZGL ALY DAL NH2 1 1
2 AMU ALA GMA LYS DAL DAL NH2 0.841121 0.965517
3 AMU ALA GMA LYS NH2 0.743119 0.965517
4 3LT 0.644231 0.87931
5 ALA FGA API DAL DAL MUB 0.614754 0.931035
6 DGN ALA NDG LAC 0.558559 0.896552
7 AMV ALA FGA LYS DAL DAL 0.551181 0.949153
8 ALA FGA LYS DAL DAL AMV NAG 0.471831 0.903226
9 MUB ALA NAG ZGL 0.457364 0.852459
10 AH0 ALA FGA LYS 0.453846 0.888889
11 MLD 0.405229 0.815385
12 AMU 0.403846 0.741379
13 MUB ALA NAG DGN 0.4 0.852459
Similar Ligands (3D)
Ligand no: 1; Ligand: MUB ALA ZGL ALY DAL NH2; 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 : 4KNL; Ligand: MUB ALA ZGL ALY DAL NH2; 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: 4knl.bio4) has 21 residues
No: Leader PDB Ligand Sequence Similarity
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