Receptor
PDB id Resolution Class Description Source Keywords
5KZD 2.33 Å EC: 4.1.3.3 N-ACETYLNEURAMINATE LYASE FROM METHICILLIN-RESISTANT STAPHYL AUREUS WITH BOUND SIALIC ACID ALDITOL STAPHYLOCOCCUS AUREUS (STRAIN USA300) TIM-BARREL INHIBITOR N-ACETYLNEURAMINATE LYASE LYASE
Ref.: STRUCTURE AND INHIBITION OF N-ACETYLNEURAMINATE LYA METHICILLIN-RESISTANT STAPHYLOCOCCUS AUREUS. FEBS LETT. V. 590 4414 2016
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
RCJ A:301;
B:301;
C:301;
D:301;
Valid;
Valid;
Valid;
Valid;
none;
none;
none;
none;
Ki = 0.39 mM
311.286 C11 H21 N O9 CC(=O...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
5KZD 2.33 Å EC: 4.1.3.3 N-ACETYLNEURAMINATE LYASE FROM METHICILLIN-RESISTANT STAPHYL AUREUS WITH BOUND SIALIC ACID ALDITOL STAPHYLOCOCCUS AUREUS (STRAIN USA300) TIM-BARREL INHIBITOR N-ACETYLNEURAMINATE LYASE LYASE
Ref.: STRUCTURE AND INHIBITION OF N-ACETYLNEURAMINATE LYA METHICILLIN-RESISTANT STAPHYLOCOCCUS AUREUS. FEBS LETT. V. 590 4414 2016
Members (1)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 5 families.
1 5KZD Ki = 0.39 mM RCJ C11 H21 N O9 CC(=O)N[C@....
70% Homology Family (5)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 4IMF - SI3 C11 H19 N O9 CC(=O)N[C@....
2 4IMG - NGF C11 H19 N O10 C([C@@H]([....
3 1F73 Ki = 4.1 mM HMN C11 H21 N O9 CC(=O)N[C@....
4 1F74 Ki = 0.9 mM NAY C11 H19 N O8 CC(=O)N[C@....
5 5KZD Ki = 0.39 mM RCJ C11 H21 N O9 CC(=O)N[C@....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 2WPB Ki = 1.3 mM ZZI C10 H21 N O4 CCCN(CCC)C....
2 2WNZ - LAC C3 H6 O3 C[C@H](C(=....
3 2XFW - PYR C3 H4 O3 CC(=O)C(=O....
4 2WKJ - PYR C3 H4 O3 CC(=O)C(=O....
5 4IMF - SI3 C11 H19 N O9 CC(=O)N[C@....
6 4IMG - NGF C11 H19 N O10 C([C@@H]([....
7 1F73 Ki = 4.1 mM HMN C11 H21 N O9 CC(=O)N[C@....
8 1F74 Ki = 0.9 mM NAY C11 H19 N O8 CC(=O)N[C@....
9 5KZD Ki = 0.39 mM RCJ C11 H21 N O9 CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: RCJ; Similar ligands found: 7
No: Ligand ECFP6 Tc MDL keys Tc
1 RCJ 1 1
2 HMN 1 1
3 WQP 0.6 0.733333
4 SI3 0.568627 0.970588
5 RSH 0.454545 0.647059
6 NGF 0.421053 0.888889
7 MN9 0.403846 0.941176
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 5KZD; Ligand: RCJ; 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: 5kzd.bio1) has 18 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 5KZD; Ligand: RCJ; 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: 5kzd.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 3; Query (leader) PDB : 5KZD; Ligand: RCJ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 3) in the query (biounit: 5kzd.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 4; Query (leader) PDB : 5KZD; Ligand: RCJ; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 4) in the query (biounit: 5kzd.bio1) has 19 residues
No: Leader PDB Ligand Sequence Similarity
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