Chlorine in PDB 5foq: Acetylcholinesterase in Complex with C7653

All present enzymatic activity of Acetylcholinesterase in Complex with C7653:
3.1.1.7;

The structure of Acetylcholinesterase in Complex with C7653, PDB code: 5foq was solved by L.Berg, B.K.Mishra, D.C.Andersson, F.Ekstrom, A.Linusson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.98 / 2.30
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	79.020, 111.770, 227.090, 90.00, 90.00, 90.00
R / Rfree (%)	19.2 / 22.2

The binding sites of Chlorine atom in the Acetylcholinesterase in Complex with C7653 (pdb code 5foq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Acetylcholinesterase in Complex with C7653, PDB code: 5foq:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Acetylcholinesterase in Complex with C7653


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Acetylcholinesterase in Complex with C7653 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1543 b:76.9 occ:1.00 CL1 A:GC81543 0.0 76.9 1.0 C02 A:GC81543 1.7 62.9 1.0 C03 A:GC81543 2.7 56.3 1.0 C26 A:GC81543 2.7 63.9 1.0 OH A:TYR72 3.8 60.2 1.0 C04 A:GC81543 4.0 52.8 1.0 C24 A:GC81543 4.0 62.2 1.0 CD1 A:TRP286 4.2 45.6 1.0 O A:HOH2039 4.2 48.4 1.0 CG A:TRP286 4.3 48.5 1.0 CB A:TRP286 4.5 38.6 1.0 CZ A:TYR72 4.5 49.7 1.0 C05 A:GC81543 4.5 55.7 1.0 NE1 A:TRP286 4.7 45.9 1.0 CD2 A:TRP286 4.8 46.8 1.0

Chlorine binding site 2 out of 4 in the Acetylcholinesterase in Complex with C7653


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Acetylcholinesterase in Complex with C7653 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1543 b:80.7 occ:1.00 CL2 A:GC81543 0.0 80.7 1.0 C24 A:GC81543 1.7 62.2 1.0 C26 A:GC81543 2.7 63.9 1.0 C05 A:GC81543 2.7 55.7 1.0 O06 A:GC81543 3.0 55.9 1.0 CE2 A:TYR72 3.5 49.7 1.0 OD1 A:ASP74 3.7 65.5 1.0 CG A:ASP74 3.9 61.8 1.0 CA A:ASP74 3.9 44.6 1.0 CB A:ASP74 3.9 48.4 1.0 CE2 A:TYR341 3.9 44.1 1.0 C02 A:GC81543 4.0 62.9 1.0 C04 A:GC81543 4.0 52.8 1.0 CD2 A:TYR72 4.1 44.6 1.0 CD2 A:TYR341 4.1 45.9 1.0 C07 A:GC81543 4.2 46.9 1.0 N10 A:GC81543 4.4 42.2 1.0 CZ A:TYR72 4.5 49.7 1.0 OH A:TYR124 4.5 35.1 1.0 C03 A:GC81543 4.5 56.3 1.0 OH A:TYR72 4.6 60.2 1.0 OD2 A:ASP74 4.6 64.8 1.0 N A:ASP74 4.7 47.9 1.0 CZ2 A:TRP286 4.7 41.7 1.0 O A:HOH2039 4.7 48.4 1.0 N A:THR75 4.8 47.3 1.0 C08 A:GC81543 4.8 41.4 1.0 C A:ASP74 4.9 47.9 1.0 NE1 A:TRP286 5.0 45.9 1.0

Chlorine binding site 3 out of 4 in the Acetylcholinesterase in Complex with C7653


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Acetylcholinesterase in Complex with C7653 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1544 b:0.1 occ:1.00 CL1 B:GC81544 0.0 0.1 1.0 C02 B:GC81544 1.7 97.0 1.0 C03 B:GC81544 2.7 96.2 1.0 C26 B:GC81544 2.7 96.3 1.0 C04 B:GC81544 4.0 94.1 1.0 C24 B:GC81544 4.0 93.5 1.0 OH B:TYR72 4.1 65.3 1.0 CG B:TRP286 4.2 58.9 1.0 CD1 B:TRP286 4.2 58.5 1.0 CB B:TRP286 4.4 53.3 1.0 C05 B:GC81544 4.6 90.8 1.0 CZ B:TYR72 4.8 57.9 1.0 NE1 B:TRP286 4.8 55.4 1.0 CD2 B:TRP286 4.8 57.0 1.0

Chlorine binding site 4 out of 4 in the Acetylcholinesterase in Complex with C7653


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Acetylcholinesterase in Complex with C7653 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl1544 b:0.1 occ:1.00 CL2 B:GC81544 0.0 0.1 1.0 C24 B:GC81544 1.7 93.5 1.0 C26 B:GC81544 2.7 96.3 1.0 C05 B:GC81544 2.7 90.8 1.0 O06 B:GC81544 3.1 84.4 1.0 OD2 B:ASP74 3.1 72.9 1.0 CE2 B:TYR72 3.3 49.1 1.0 CE1 B:TYR341 3.8 44.5 1.0 C07 B:GC81544 3.9 76.9 1.0 C02 B:GC81544 4.0 97.0 1.0 C04 B:GC81544 4.0 94.1 1.0 CG B:ASP74 4.0 67.3 1.0 CD1 B:TYR341 4.0 46.2 1.0 OH B:TYR72 4.1 65.3 1.0 CD2 B:TYR72 4.2 51.6 1.0 CZ B:TYR72 4.2 57.9 1.0 N10 B:GC81544 4.2 43.3 1.0 CA B:ASP74 4.4 52.4 1.0 CB B:ASP74 4.4 58.0 1.0 OH B:TYR124 4.5 46.0 1.0 C03 B:GC81544 4.5 96.2 1.0 C08 B:GC81544 4.6 50.6 1.0 CZ2 B:TRP286 4.7 43.3 1.0 NE1 B:TRP286 4.8 55.4 1.0 CE2 B:TRP286 4.9 49.6 1.0 CZ B:TYR341 4.9 49.4 1.0 OD1 B:ASP74 4.9 63.9 1.0

L.Berg, B.K.Mishra, C.D.Andersson, F.Ekstrom, A.Linusson. The Nature of Activated Non-Classical Hydrogen Bonds: A Case Study on Acetylcholinesterase-Ligand Complexes. Chemistry V. 22 2672 2016.
ISSN: ISSN 0947-6539
PubMed: 26751405
DOI: 10.1002/CHEM.201503973