Chlorine in PDB 8qtl: Aplysia Californica Acetylcholine-Binding Protein in Complex with Spiroimine (-)-4 S

The structure of Aplysia Californica Acetylcholine-Binding Protein in Complex with Spiroimine (-)-4 S, PDB code: 8qtl was solved by G.Sulzenbacher, Y.Bourne, P.Marchot, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.97 / 1.85
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	88.343, 116.032, 131.035, 90, 90, 90
R / Rfree (%)	18.2 / 21.1

The binding sites of Chlorine atom in the Aplysia Californica Acetylcholine-Binding Protein in Complex with Spiroimine (-)-4 S (pdb code 8qtl). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 6 binding sites of Chlorine where determined in the Aplysia Californica Acetylcholine-Binding Protein in Complex with Spiroimine (-)-4 S, PDB code: 8qtl:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6;

Chlorine binding site 1 out of 6 in the Aplysia Californica Acetylcholine-Binding Protein in Complex with Spiroimine (-)-4 S


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Aplysia Californica Acetylcholine-Binding Protein in Complex with Spiroimine (-)-4 S within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:40.4 occ:1.00 O A:HOH442 3.2 32.7 1.0 N A:TRP86 3.2 33.4 1.0 CA A:ILE85 3.7 34.7 1.0 CB A:ILE85 3.7 35.5 1.0 CD1 A:LEU62 3.9 41.0 1.0 CB A:TRP86 3.9 32.1 1.0 C A:ILE85 4.0 34.0 1.0 CG2 A:ILE85 4.0 36.9 1.0 CD1 A:LEU65 4.1 41.7 1.0 CA A:TRP86 4.2 31.3 1.0 CB A:TYR20 4.2 55.0 1.0 CG A:LEU65 4.3 41.7 1.0 CD2 A:LEU65 4.3 42.4 1.0 O A:TRP86 4.6 27.9 1.0 CD2 A:TYR20 4.7 46.7 1.0 CG A:TYR20 4.9 50.9 1.0 C A:TRP86 4.9 28.9 1.0

Chlorine binding site 2 out of 6 in the Aplysia Californica Acetylcholine-Binding Protein in Complex with Spiroimine (-)-4 S


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Aplysia Californica Acetylcholine-Binding Protein in Complex with Spiroimine (-)-4 S within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:44.1 occ:1.00 N B:TRP86 3.2 34.1 1.0 O B:HOH415 3.3 31.5 1.0 O B:HOH409 3.3 45.5 1.0 CD1 B:LEU62 3.7 40.0 1.0 O B:HOH513 3.8 52.6 1.0 CB B:TRP86 3.8 33.3 1.0 CB B:ILE85 3.8 35.5 1.0 CA B:ILE85 3.8 35.4 1.0 CD1 B:LEU65 4.1 41.4 1.0 C B:ILE85 4.1 33.4 1.0 CA B:TRP86 4.1 32.1 1.0 CB B:TYR20 4.1 49.9 1.0 CG2 B:ILE85 4.2 37.9 1.0 CD2 B:LEU65 4.2 40.8 1.0 CG B:LEU65 4.3 41.0 1.0 O B:TRP86 4.6 28.4 1.0 CG B:TYR20 4.7 45.6 1.0 CD2 B:TYR20 4.7 41.3 1.0 C B:TRP86 4.9 29.2 1.0

Chlorine binding site 3 out of 6 in the Aplysia Californica Acetylcholine-Binding Protein in Complex with Spiroimine (-)-4 S


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Aplysia Californica Acetylcholine-Binding Protein in Complex with Spiroimine (-)-4 S within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:41.3 occ:1.00 O C:HOH445 2.9 41.2 1.0 N C:TRP86 3.2 32.3 1.0 O C:HOH472 3.3 29.0 1.0 CB C:ILE85 3.7 35.0 1.0 CA C:ILE85 3.7 34.6 1.0 CD1 C:LEU62 3.9 37.0 1.0 CB C:TRP86 3.9 31.2 1.0 C C:ILE85 4.0 32.5 1.0 CG2 C:ILE85 4.0 36.9 1.0 CA C:TRP86 4.1 31.1 1.0 CD1 C:LEU65 4.2 35.2 1.0 CB C:TYR20 4.2 55.5 1.0 CD2 C:LEU65 4.3 37.1 1.0 CG C:LEU65 4.4 35.7 1.0 O C:TRP86 4.7 28.7 1.0 N C:TYR20 4.9 69.8 1.0 CD2 C:TYR20 4.9 45.0 1.0 C C:TRP86 5.0 28.7 1.0

Chlorine binding site 4 out of 6 in the Aplysia Californica Acetylcholine-Binding Protein in Complex with Spiroimine (-)-4 S


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Aplysia Californica Acetylcholine-Binding Protein in Complex with Spiroimine (-)-4 S within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl302 b:60.4 occ:1.00 NH2 D:ARG183 3.0 42.2 1.0 CG2 D:VAL185 3.9 51.7 1.0 CZ D:ARG183 4.1 41.9 1.0 CD1 D:ILE196 4.3 44.8 1.0 CG1 D:VAL185 4.3 50.8 1.0 NH1 D:ARG183 4.3 44.3 1.0 CB D:VAL185 4.7 50.4 1.0

Chlorine binding site 5 out of 6 in the Aplysia Californica Acetylcholine-Binding Protein in Complex with Spiroimine (-)-4 S


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Aplysia Californica Acetylcholine-Binding Protein in Complex with Spiroimine (-)-4 S within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl303 b:45.5 occ:1.00 N D:TRP86 3.2 35.5 1.0 O D:HOH432 3.3 32.0 1.0 CA D:ILE85 3.8 37.2 1.0 CB D:ILE85 3.8 36.0 1.0 CB D:TYR20 3.9 64.7 1.0 CD1 D:LEU62 3.9 44.2 1.0 CB D:TRP86 4.0 35.2 1.0 C D:ILE85 4.0 36.2 1.0 CD1 D:LEU65 4.1 41.0 1.0 CG2 D:ILE85 4.1 38.4 1.0 CA D:TRP86 4.2 35.0 1.0 CG D:MET19 4.3 89.5 1.0 CD2 D:LEU65 4.3 41.6 1.0 CG D:LEU65 4.3 42.1 1.0 N D:TYR20 4.4 76.6 1.0 O D:TRP86 4.7 32.7 1.0 CA D:TYR20 4.8 68.6 1.0 CG D:TYR20 4.9 58.4 1.0

Chlorine binding site 6 out of 6 in the Aplysia Californica Acetylcholine-Binding Protein in Complex with Spiroimine (-)-4 S


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Aplysia Californica Acetylcholine-Binding Protein in Complex with Spiroimine (-)-4 S within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl301 b:47.8 occ:1.00 O E:HOH463 3.1 49.8 1.0 N E:TRP86 3.1 34.9 1.0 O E:HOH436 3.3 35.4 1.0 CA E:ILE85 3.8 38.6 1.0 CB E:ILE85 3.8 38.7 1.0 CB E:TRP86 3.8 35.4 1.0 CD1 E:LEU62 3.9 45.0 1.0 CB E:TYR20 3.9 57.8 1.0 C E:ILE85 3.9 35.9 1.0 CA E:TRP86 4.1 34.4 1.0 CG2 E:ILE85 4.1 40.9 1.0 CD1 E:LEU65 4.2 51.1 1.0 CD2 E:LEU65 4.4 51.4 1.0 CG E:LEU65 4.4 51.5 1.0 O E:TRP86 4.6 29.9 1.0 CG E:TYR20 4.7 56.0 1.0 CD2 E:TYR20 4.7 52.9 1.0 N E:TYR20 4.7 61.4 1.0 C E:TRP86 4.9 31.6 1.0 CA E:TYR20 5.0 58.7 1.0

Y.Bourne, G.Sulzenbacher, L.Chabaud, R.Araoz, Z.Radic, S.Conrod, P.Taylor, C.Guillou, J.Molgo, P.Marchot. The Cyclic Imine Core Common to the Marine Macrocyclic Toxins Is Sufficient to Dictate Nicotinic Acetylcholine Receptor Antagonism Mar Drugs V. 22 2024.
ISSN: ESSN 1660-3397
DOI: 10.3390/MD22040149