-->
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 20 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 15 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: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 EQP 1 1
2 AXP 1 1
3 E3M 0.471429 0.712121
4 SIA 0.470588 0.788462
5 SLB 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: 14
This union binding pocket(no: 1) in the query (biounit: 2sim.bio1) has 17 residues
No: Leader PDB Ligand Sequence Similarity
1 2IOY RIP 2.12014
2 1DRJ RIP 2.21402
3 4QN6 LNV 2.3622
4 4GZP G39 3.14961
5 3TIC ZMR 3.14961
6 1FO3 KIF 3.14961
7 5L2R LMR 4.19948
8 3VSS FRU 4.72441
9 4B7J G39 5.24934
10 1B09 PC 5.33981
11 4X7Y SAH 6.56934
12 4HZX G39 6.82415
13 4QN7 G39 7.61155
14 5B2D SLT 17.5853
APoc FAQ
Feedback