Chlorine in PDB 6ezg: Torpedo Californica Ache in Complex with Indolic Multi-Target Directed Ligand

Enzymatic activity of Torpedo Californica Ache in Complex with Indolic Multi-Target Directed Ligand

All present enzymatic activity of Torpedo Californica Ache in Complex with Indolic Multi-Target Directed Ligand:
3.1.1.7;

Protein crystallography data

The structure of Torpedo Californica Ache in Complex with Indolic Multi-Target Directed Ligand, PDB code: 6ezg was solved by G.Santoni, J.Lalut, D.Karila, C.Lecoutey, A.Davis, F.Nachon, I.Sillman, J.Sussman, M.Weik, T.Maurice, P.Dallemagne, C.Rochais, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 45.42 / 2.20
Space group P 21 21 21
Cell size a, b, c (Å), α, β, γ (°) 91.711, 106.996, 150.494, 90.00, 90.00, 90.00
R / Rfree (%) 19 / 23.7

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Torpedo Californica Ache in Complex with Indolic Multi-Target Directed Ligand (pdb code 6ezg). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Torpedo Californica Ache in Complex with Indolic Multi-Target Directed Ligand, PDB code: 6ezg:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in 6ezg

Go back to Chlorine Binding Sites List in 6ezg
Chlorine binding site 1 out of 2 in the Torpedo Californica Ache in Complex with Indolic Multi-Target Directed Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Torpedo Californica Ache in Complex with Indolic Multi-Target Directed Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl603

b:73.9
occ:0.83
CL A:C6K603 0.0 73.9 0.8
C23 A:C6K603 1.7 50.6 0.8
C22 A:C6K603 2.7 44.1 0.8
O A:HOH716 2.7 47.1 1.0
C25 A:C6K603 2.8 50.9 0.8
OH A:TYR70 3.2 45.7 1.0
CE2 A:TYR70 3.2 38.0 1.0
N26 A:C6K603 3.3 47.8 0.8
CZ A:TYR70 3.5 42.7 1.0
O A:HOH891 3.9 44.8 1.0
C04 A:C6K603 4.0 50.0 0.8
C29 A:C6K603 4.0 54.9 0.8
CD2 A:TYR334 4.1 41.3 1.0
CD2 A:TYR70 4.3 40.5 1.0
CE2 A:TYR334 4.5 37.8 1.0
C03 A:C6K603 4.6 51.2 0.8
C27 A:C6K603 4.6 55.7 0.8
CE1 A:TYR70 4.7 44.5 1.0
CZ2 A:TRP279 4.8 42.8 1.0
OD1 A:ASP72 4.8 36.1 1.0
C28 A:C6K603 5.0 50.7 0.8

Chlorine binding site 2 out of 2 in 6ezg

Go back to Chlorine Binding Sites List in 6ezg
Chlorine binding site 2 out of 2 in the Torpedo Californica Ache in Complex with Indolic Multi-Target Directed Ligand


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Torpedo Californica Ache in Complex with Indolic Multi-Target Directed Ligand within 5.0Å range:
probe atom residue distance (Å) B Occ
B:Cl603

b:61.6
occ:0.88
CL B:C6K603 0.0 61.6 0.9
C23 B:C6K603 1.7 53.6 0.9
C25 B:C6K603 2.8 51.5 0.9
C22 B:C6K603 2.8 54.3 0.9
O B:HOH767 3.2 39.8 1.0
N26 B:C6K603 3.2 50.4 0.9
O B:SER286 3.5 37.1 1.0
C29 B:C6K603 4.0 48.8 0.9
C04 B:C6K603 4.1 50.5 0.9
CE3 B:TRP279 4.2 44.2 1.0
CZ3 B:TRP279 4.4 42.3 1.0
C27 B:C6K603 4.6 50.2 0.9
C03 B:C6K603 4.6 49.2 0.9
C B:SER286 4.6 38.5 1.0
CD1 B:LEU282 4.9 36.9 1.0
CD2 B:TRP279 4.9 43.0 1.0
C28 B:C6K603 5.0 47.4 0.9

Reference:

J.Lalut, G.Santoni, D.Karila, C.Lecoutey, A.Davis, F.Nachon, I.Silman, J.Sussman, M.Weik, T.Maurice, P.Dallemagne, C.Rochais. Novel Multitarget-Directed Ligands Targeting Acetylcholinesterase and SIGMA1RECEPTORS As Lead Compounds For Treatment of Alzheimer'S Disease: Synthesis, Evaluation, and Structural Characterization of Their Complexes with Acetylcholinesterase. Eur J Med Chem V. 162 234 2018.
ISSN: ISSN 1768-3254
PubMed: 30447434
DOI: 10.1016/J.EJMECH.2018.10.064
Page generated: Sat Dec 12 12:56:47 2020

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