Chlorine in PDB 4btl: Aromatic Interactions in Acetylcholinesterase-Inhibitor Complexes

All present enzymatic activity of Aromatic Interactions in Acetylcholinesterase-Inhibitor Complexes:
3.1.1.7;

The structure of Aromatic Interactions in Acetylcholinesterase-Inhibitor Complexes, PDB code: 4btl was solved by C.D.Andersson, N.Forsgren, C.Akfur, A.Allgardsson, W.Qian, C.Engdahl, L.Berg, F.Ekstrom, A.Linusson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.813 / 2.50
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	78.671, 110.824, 227.112, 90.00, 90.00, 90.00
R / Rfree (%)	19.08 / 23.16

The binding sites of Chlorine atom in the Aromatic Interactions in Acetylcholinesterase-Inhibitor Complexes (pdb code 4btl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Aromatic Interactions in Acetylcholinesterase-Inhibitor Complexes, PDB code: 4btl:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Aromatic Interactions in Acetylcholinesterase-Inhibitor Complexes


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Aromatic Interactions in Acetylcholinesterase-Inhibitor Complexes within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1543 b:0.5 occ:0.88 CL A:5GZ1543 0.0 0.5 0.9 C18 A:5GZ1543 1.7 55.1 0.9 C17 A:5GZ1543 2.6 54.1 0.9 C10 A:5GZ1543 2.7 49.3 0.9 O09 A:5GZ1543 3.0 41.1 0.9 OD1 A:ASP74 3.1 77.8 1.0 CE1 A:TYR341 3.2 49.5 1.0 C08 A:5GZ1543 3.2 42.2 0.9 CD1 A:TYR341 3.3 46.7 1.0 O A:HOH2041 3.3 54.5 1.0 C05 A:5GZ1543 3.4 42.5 0.9 OH A:TYR124 3.6 45.8 1.0 CZ A:TYR341 3.7 53.0 1.0 C16 A:5GZ1543 3.9 53.6 0.9 C11 A:5GZ1543 3.9 50.5 0.9 CG A:TYR341 3.9 43.8 1.0 C07 A:5GZ1543 4.0 40.1 0.9 O A:HOH2039 4.2 62.4 1.0 CG A:ASP74 4.2 75.9 1.0 CE2 A:TYR341 4.3 48.9 1.0 OH A:TYR341 4.3 60.1 1.0 C04 A:5GZ1543 4.4 36.3 0.9 O A:HOH2119 4.4 49.1 1.0 CD2 A:TYR341 4.4 38.2 1.0 C15 A:5GZ1543 4.4 46.3 0.9 CZ A:TYR124 4.7 39.5 1.0 CB A:TYR341 4.8 46.8 1.0 C06 A:5GZ1543 4.8 32.9 0.9 CB A:ASP74 4.9 61.1 1.0 CE2 A:TYR72 5.0 52.9 1.0

Chlorine binding site 2 out of 4 in the Aromatic Interactions in Acetylcholinesterase-Inhibitor Complexes


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Aromatic Interactions in Acetylcholinesterase-Inhibitor Complexes within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1549 b:86.6 occ:0.84 CL A:5GZ1549 0.0 86.6 0.8 C18 A:5GZ1549 1.7 61.4 0.8 C17 A:5GZ1549 2.6 59.7 0.8 C10 A:5GZ1549 2.7 61.9 0.8 O09 A:5GZ1549 2.9 64.7 0.8 ND1 A:HIS287 3.2 71.9 1.0 C08 A:5GZ1549 3.4 71.7 0.8 C07 A:5GZ1549 3.6 73.0 0.8 O A:TRP286 3.7 39.3 1.0 CE1 A:HIS287 3.8 73.7 1.0 C16 A:5GZ1549 3.9 57.6 0.8 C11 A:5GZ1549 3.9 62.7 0.8 C A:TRP286 4.0 43.2 1.0 CA A:HIS287 4.0 49.5 1.0 N A:HIS287 4.2 51.2 1.0 CG A:HIS287 4.2 63.3 1.0 CB A:TRP286 4.3 35.5 1.0 C05 A:5GZ1549 4.4 72.2 0.8 C15 A:5GZ1549 4.4 57.5 0.8 CB A:HIS287 4.6 52.1 1.0 C06 A:5GZ1549 4.7 70.4 0.8 CA A:TRP286 4.8 37.7 1.0 NE2 A:HIS287 4.9 68.6 1.0 O43 A:PE31546 5.0 68.8 1.0

Chlorine binding site 3 out of 4 in the Aromatic Interactions in Acetylcholinesterase-Inhibitor Complexes


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Aromatic Interactions in Acetylcholinesterase-Inhibitor Complexes within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1544 b:89.5 occ:0.97 CL B:5GZ1544 0.0 89.5 1.0 C18 B:5GZ1544 1.7 69.0 1.0 C17 B:5GZ1544 2.6 72.3 1.0 C10 B:5GZ1544 2.7 65.6 1.0 O09 B:5GZ1544 3.0 56.2 1.0 OD1 B:ASP74 3.1 64.1 1.0 CE1 B:TYR341 3.3 57.2 1.0 CD1 B:TYR341 3.4 54.8 1.0 C08 B:5GZ1544 3.4 53.4 1.0 OH B:TYR124 3.7 51.1 1.0 C05 B:5GZ1544 3.8 52.5 1.0 C16 B:5GZ1544 3.9 80.7 1.0 CZ B:TYR341 3.9 54.0 1.0 C11 B:5GZ1544 4.0 76.4 1.0 CG B:TYR341 4.2 51.4 1.0 CG B:ASP74 4.2 60.5 1.0 C07 B:5GZ1544 4.2 54.6 1.0 C15 B:5GZ1544 4.5 81.0 1.0 O B:HOH2108 4.5 53.9 1.0 OH B:TYR341 4.5 56.8 1.0 CE2 B:TYR72 4.5 55.1 1.0 CE2 B:TYR341 4.6 52.4 1.0 CD2 B:TYR341 4.7 48.1 1.0 CZ B:TYR124 4.7 48.2 1.0 C04 B:5GZ1544 4.8 52.9 1.0 CB B:ASP74 4.9 57.8 1.0 CB B:TYR341 5.0 56.4 1.0

Chlorine binding site 4 out of 4 in the Aromatic Interactions in Acetylcholinesterase-Inhibitor Complexes


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Aromatic Interactions in Acetylcholinesterase-Inhibitor Complexes within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1552 b:0.9 occ:0.85 CL B:5GZ1552 0.0 0.9 0.9 C18 B:5GZ1552 1.7 91.4 0.8 C17 B:5GZ1552 2.6 92.9 0.8 C10 B:5GZ1552 2.7 89.0 0.8 ND1 B:HIS287 3.0 84.2 1.0 O09 B:5GZ1552 3.0 88.8 0.8 C08 B:5GZ1552 3.3 91.5 0.8 O B:TRP286 3.6 63.7 1.0 C05 B:5GZ1552 3.7 96.1 0.8 CE1 B:HIS287 3.7 88.1 1.0 CA B:HIS287 3.8 64.6 1.0 C B:TRP286 3.9 60.3 1.0 C16 B:5GZ1552 3.9 94.6 0.8 C11 B:5GZ1552 4.0 90.1 0.8 N B:HIS287 4.0 63.3 1.0 CG B:HIS287 4.1 81.4 1.0 C07 B:5GZ1552 4.1 93.5 0.8 CB B:HIS287 4.4 73.1 1.0 CB B:TRP286 4.4 59.6 1.0 C15 B:5GZ1552 4.5 92.5 0.8 C04 B:5GZ1552 4.7 0.1 0.9 C B:HIS287 4.8 63.0 1.0 CA B:TRP286 4.8 59.3 1.0 NE2 B:HIS287 4.9 94.9 1.0

C.D.Andersson, N.Forsgren, C.Akfur, A.Allgardsson, L.Berg, C.Engdahl, W.Qian, F.J.Ekstrom, A.Linusson. Divergent Structure-Activity Relationships of Structurally Similar Acetylcholinesterase Inhibitors. J.Med.Chem. V. 56 7615 2013.
ISSN: ISSN 0022-2623
PubMed: 23984975
DOI: 10.1021/JM400990P