Receptor
PDB id Resolution Class Description Source Keywords
1DIL 1.9 Å EC: 3.2.1.18 SIALIDASE FROM SALMONELLA TYPHIMURIUM COMPLEXED WITH APANA A INHIBITORS SALMONELLA TYPHIMURIUM GLYCOSIDASE HYDROLASE
Ref.: THE STRUCTURES OF SALMONELLA TYPHIMURIUM LT2 NEURAM AND ITS COMPLEXES WITH THREE INHIBITORS AT HIGH RES J.MOL.BIOL. V. 259 264 1996
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
AXP A:384;
Valid;
none;
submit data
329.241 C10 H20 N O9 P CC(=O...
EQP A:383;
Valid;
none;
submit data
329.241 C10 H20 N O9 P CC(=O...
K A:690;
Part of Protein;
none;
submit data
39.098 K [K+]
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
2SIM 1.6 Å EC: 3.2.1.18 THE STRUCTURES OF SALMONELLA TYPHIMURIUM LT2 NEURAMINIDASE AND ITS COMPLEX WITH A TRANSITION STATE ANALOGUE AT 1.6 A NGSTROMS RESOLUTION SALMONELLA TYPHIMURIUM HYDROLASE
Ref.: THE STRUCTURES OF SALMONELLA TYPHIMURIUM LT2 NEURAMINIDASE AND ITS COMPLEXES WITH THREE INHIBITORS AT HIGH RESOLUTION. J.MOL.BIOL. V. 259 264 1996
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 28 families.
1 2SIM Ki = 0.38 mM DAN C11 H17 N O8 CC(=O)N[C@....
2 1DIM - EQP C10 H20 N O9 P CC(=O)N[C@....
3 1DIL - EQP C10 H20 N O9 P CC(=O)N[C@....
70% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 23 families.
1 2SIM Ki = 0.38 mM DAN C11 H17 N O8 CC(=O)N[C@....
2 1DIM - EQP C10 H20 N O9 P CC(=O)N[C@....
3 1DIL - EQP C10 H20 N O9 P CC(=O)N[C@....
50% Homology Family (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 17 families.
1 2SIM Ki = 0.38 mM DAN C11 H17 N O8 CC(=O)N[C@....
2 1DIM - EQP C10 H20 N O9 P CC(=O)N[C@....
3 1DIL - EQP C10 H20 N O9 P CC(=O)N[C@....
Polypharmacology
Similar Ligands
Ligand no: 1; Ligand: AXP; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 EQP 1 1
2 AXP 1 1
3 E3M 0.471429 0.712121
4 SLB 0.470588 0.788462
5 SIA 0.470588 0.788462
6 MNA 0.450704 0.719298
7 GNA 0.438356 0.672131
8 GYG 0.426667 0.666667
9 CNP 0.402597 0.732143
Ligand no: 2; Ligand: EQP; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 EQP 1 1
2 AXP 1 1
3 E3M 0.471429 0.712121
4 SLB 0.470588 0.788462
5 SIA 0.470588 0.788462
6 MNA 0.450704 0.719298
7 GNA 0.438356 0.672131
8 GYG 0.426667 0.666667
9 CNP 0.402597 0.732143
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 2SIM; Ligand: DAN; 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: 2sim.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
APoc FAQ
Feedback