Receptor
PDB id Resolution Class Description Source Keywords
1DIM 1.6 Å EC: 3.2.1.18 SIALIDASE FROM SALMONELLA TYPHIMURIUM COMPLEXED WITH EPANA I 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
EQP A:1;
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 25 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 21 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 14 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: EQP; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 AXP 1 1
2 EQP 1 1
3 SLB 0.470588 0.788462
4 SIA 0.470588 0.788462
5 MNA 0.450704 0.719298
6 SIA CMO 0.444444 0.706897
7 GNA 0.438356 0.672131
8 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: 8
This union binding pocket(no: 1) in the query (biounit: 2sim.bio1) has 17 residues
No: Leader PDB Ligand P-value (APoc) PS_Score (APoc) Sequence Similarity
1 4QN6 LNV 0.003253 0.42656 2.3622
2 3TIC ZMR 0.004822 0.41861 3.14961
3 4GZP G39 0.007165 0.41265 3.14961
4 4B7J G39 0.005751 0.41053 5.24934
5 4X7Y SAH 0.02174 0.41761 6.56934
6 4HZX G39 0.005874 0.4167 6.82415
7 4QN7 G39 0.00412 0.41955 7.61155
8 5B2D SLT 0.002645 0.426 17.5853
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