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 A COMPLEX WITH A TRANSITION STATE ANALOGUE AT 1.6 ANGSTROMS R SALMONELLA TYPHIMURIUM 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
Members (3)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 30 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 24 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 18 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 (2D)
Ligand no: 1; Ligand: EQP; Similar ligands found: 9
No: Ligand ECFP6 Tc MDL keys Tc
1 AXP 1 1
2 EQP 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 SIA CMO 0.444444 0.706897
8 GYG 0.426667 0.666667
9 CNP 0.402597 0.732143
Similar Ligands (3D)
Ligand no: 1; Ligand: EQP; Similar ligands found: 26
No: Ligand Similarity coefficient
1 DAN 0.9783
2 4AM 0.9655
3 49A 0.9637
4 9AM 0.9626
5 DF4 0.9508
6 G28 0.9345
7 NGE 0.9306
8 G39 0.9274
9 2H8 0.9168
10 EEW 0.9160
11 0HX 0.9136
12 GC9 0.9051
13 9GW 0.8957
14 ST4 0.8886
15 9GT 0.8846
16 ST5 0.8804
17 ZMR 0.8760
18 9GZ 0.8720
19 9GN 0.8719
20 KB8 0.8703
21 9GQ 0.8678
22 5M8 0.8677
23 LNV 0.8630
24 KFN 0.8590
25 ST6 0.8582
26 R2D 0.8548
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
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