Chlorine in PDB 3wth: Crystal Structure of Lymnaea Stagnalis Acetylcholine-Binding Protein Q55R Mutant Complexed with Imidacloprid

The structure of Crystal Structure of Lymnaea Stagnalis Acetylcholine-Binding Protein Q55R Mutant Complexed with Imidacloprid, PDB code: 3wth was solved by T.Okajima, M.Ihara, A.Yamashita, T.Oda, K.Matsuda, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.05 / 2.54
Space group	P 65
Cell size a, b, c (Å), α, β, γ (°)	74.586, 74.586, 350.731, 90.00, 90.00, 120.00
R / Rfree (%)	19.7 / 27.1

The binding sites of Chlorine atom in the Crystal Structure of Lymnaea Stagnalis Acetylcholine-Binding Protein Q55R Mutant Complexed with Imidacloprid (pdb code 3wth). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Lymnaea Stagnalis Acetylcholine-Binding Protein Q55R Mutant Complexed with Imidacloprid, PDB code: 3wth:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of Lymnaea Stagnalis Acetylcholine-Binding Protein Q55R Mutant Complexed with Imidacloprid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Lymnaea Stagnalis Acetylcholine-Binding Protein Q55R Mutant Complexed with Imidacloprid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:24.0 occ:1.00 CL7 A:IM4301 0.0 24.0 1.0 C1 A:IM4301 1.7 33.3 1.0 N2 A:IM4301 2.7 36.4 1.0 C6 A:IM4301 2.7 35.9 1.0 O B:LEU112 2.9 27.3 1.0 O A:HOH402 3.3 16.3 1.0 N B:ARG104 3.5 28.3 1.0 C B:LEU112 3.5 27.9 1.0 CA B:TYR113 3.7 29.1 1.0 N B:MET114 3.7 30.5 1.0 CB B:ARG104 3.8 31.0 1.0 O B:LEU102 3.8 24.0 1.0 CA B:ALA103 3.8 26.4 1.0 N B:TYR113 3.9 28.6 1.0 CG B:LEU112 3.9 31.1 1.0 C B:ALA103 3.9 27.9 1.0 C3 A:IM4301 3.9 37.1 1.0 C5 A:IM4301 4.0 37.5 1.0 C B:TYR113 4.1 29.9 1.0 CG2 A:THR144 4.2 28.2 1.0 CA B:ARG104 4.3 29.1 1.0 CB B:LEU112 4.4 27.6 1.0 C4 A:IM4301 4.5 39.9 1.0 CD2 B:LEU112 4.6 27.3 1.0 C B:LEU102 4.6 25.0 1.0 CA B:LEU112 4.6 27.4 1.0 N B:ALA103 4.7 25.5 1.0 CB B:MET114 4.7 33.7 1.0 CA B:MET114 4.7 31.5 1.0 CD1 B:LEU112 4.9 30.2 1.0 CB B:ALA103 4.9 25.6 1.0 O B:ALA103 4.9 27.7 1.0 CB B:TYR113 4.9 28.6 1.0 CG B:ARG104 5.0 33.6 1.0 CD1 B:TYR113 5.0 27.4 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of Lymnaea Stagnalis Acetylcholine-Binding Protein Q55R Mutant Complexed with Imidacloprid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Lymnaea Stagnalis Acetylcholine-Binding Protein Q55R Mutant Complexed with Imidacloprid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:25.9 occ:1.00 CL7 B:IM4301 0.0 25.9 1.0 C1 B:IM4301 1.7 35.5 1.0 N2 B:IM4301 2.7 38.3 1.0 C6 B:IM4301 2.7 37.7 1.0 O C:LEU112 3.0 31.6 1.0 O B:HOH403 3.2 20.3 1.0 C C:LEU112 3.5 30.6 1.0 N C:MET114 3.5 24.9 1.0 CA C:TYR113 3.6 26.2 1.0 N C:ARG104 3.6 25.9 1.0 CG C:LEU112 3.7 38.1 1.0 N C:TYR113 3.8 27.7 1.0 CB C:ARG104 3.8 27.6 1.0 CA C:ALA103 3.9 24.7 1.0 C C:TYR113 3.9 25.4 1.0 C3 B:IM4301 4.0 40.0 1.0 O C:LEU102 4.0 25.9 1.0 C C:ALA103 4.0 24.7 1.0 C5 B:IM4301 4.0 39.7 1.0 CB C:LEU112 4.3 34.8 1.0 CA C:ARG104 4.4 26.3 1.0 CD2 C:LEU112 4.4 38.3 1.0 CB C:MET114 4.5 29.8 1.0 CG2 B:THR144 4.5 21.5 1.0 CA C:LEU112 4.5 32.0 1.0 C4 B:IM4301 4.6 40.9 1.0 CA C:MET114 4.6 26.6 1.0 CD1 C:LEU112 4.7 40.1 1.0 CB C:ALA103 4.8 23.9 1.0 C C:LEU102 4.8 25.7 1.0 CB C:TYR113 4.9 24.1 1.0 CD1 C:TYR113 4.9 22.4 1.0 N C:ALA103 4.9 24.7 1.0 CG C:ARG104 4.9 28.4 1.0 O C:ALA103 4.9 25.3 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of Lymnaea Stagnalis Acetylcholine-Binding Protein Q55R Mutant Complexed with Imidacloprid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Lymnaea Stagnalis Acetylcholine-Binding Protein Q55R Mutant Complexed with Imidacloprid within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl301 b:8.5 occ:1.00 CL7 C:IM4301 0.0 8.5 1.0 C1 C:IM4301 1.7 18.6 1.0 N2 C:IM4301 2.7 23.1 1.0 C6 C:IM4301 2.7 21.9 1.0 O D:LEU112 2.9 23.0 1.0 O D:HOH407 3.3 16.4 1.0 C D:LEU112 3.4 23.7 1.0 CA D:TYR113 3.5 22.5 1.0 N D:MET114 3.6 24.2 1.0 CB D:ARG104 3.6 28.2 1.0 N D:TYR113 3.7 22.4 1.0 CG D:LEU112 3.8 33.5 1.0 N D:ARG104 3.8 26.6 1.0 C3 C:IM4301 3.9 22.5 1.0 C D:TYR113 4.0 23.7 1.0 C D:ALA103 4.0 25.1 1.0 C5 C:IM4301 4.0 21.6 1.0 O D:LEU102 4.0 22.6 1.0 CA D:ALA103 4.1 23.7 1.0 CB D:LEU112 4.3 28.9 1.0 CA D:ARG104 4.4 26.0 1.0 CD2 D:LEU112 4.4 34.9 1.0 CA D:LEU112 4.5 24.7 1.0 CB D:MET114 4.5 30.6 1.0 C4 C:IM4301 4.5 24.6 1.0 CG2 C:THR144 4.6 21.7 1.0 CA D:MET114 4.6 27.4 1.0 O D:ALA103 4.6 25.5 1.0 CG D:ARG104 4.6 30.4 1.0 CB D:TYR113 4.8 22.8 1.0 CD1 D:LEU112 4.8 34.7 1.0 CD1 D:TYR113 4.8 20.1 1.0 C D:LEU102 4.9 23.4 1.0

Chlorine binding site 4 out of 5 in the Crystal Structure of Lymnaea Stagnalis Acetylcholine-Binding Protein Q55R Mutant Complexed with Imidacloprid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Lymnaea Stagnalis Acetylcholine-Binding Protein Q55R Mutant Complexed with Imidacloprid within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl301 b:23.1 occ:1.00 CL7 D:IM4301 0.0 23.1 1.0 C1 D:IM4301 1.7 28.5 1.0 N2 D:IM4301 2.7 31.6 1.0 C6 D:IM4301 2.7 31.3 1.0 O E:LEU112 2.8 31.5 1.0 O D:HOH406 3.4 24.1 1.0 N E:ARG104 3.4 26.6 1.0 CB E:ARG104 3.5 29.7 1.0 C E:LEU112 3.6 30.4 1.0 O E:LEU102 3.8 25.2 1.0 CA E:TYR113 3.8 28.9 1.0 N E:MET114 3.8 29.0 1.0 CG E:LEU112 3.8 31.8 1.0 CA E:ALA103 3.9 25.2 1.0 C E:ALA103 3.9 25.3 1.0 C3 D:IM4301 4.0 32.9 1.0 N E:TYR113 4.0 30.5 1.0 C5 D:IM4301 4.0 34.2 1.0 CA E:ARG104 4.1 28.8 1.0 CG2 D:THR144 4.2 21.4 1.0 C E:TYR113 4.3 29.1 1.0 CD2 E:LEU112 4.4 31.7 1.0 CB E:LEU112 4.5 28.9 1.0 C4 D:IM4301 4.5 34.9 1.0 C E:LEU102 4.6 25.5 1.0 CG E:ARG104 4.6 32.6 1.0 CA E:LEU112 4.7 29.1 1.0 N E:ALA103 4.8 25.3 1.0 CB E:MET114 4.8 28.9 1.0 CD1 E:LEU112 4.8 32.2 1.0 CA E:MET114 4.8 28.2 1.0 O E:ALA103 4.9 23.9 1.0 CB D:THR144 4.9 22.1 1.0 CB E:ALA103 5.0 24.5 1.0 CD1 E:TYR113 5.0 26.4 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of Lymnaea Stagnalis Acetylcholine-Binding Protein Q55R Mutant Complexed with Imidacloprid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Lymnaea Stagnalis Acetylcholine-Binding Protein Q55R Mutant Complexed with Imidacloprid within 5.0Å range: probe atom residue distance (Å) B Occ E:Cl301 b:7.6 occ:1.00 CL7 E:IM4301 0.0 7.6 1.0 C1 E:IM4301 1.7 21.4 1.0 N2 E:IM4301 2.7 24.6 1.0 C6 E:IM4301 2.7 21.8 1.0 O A:LEU112 2.8 26.5 1.0 O A:HOH408 3.3 23.1 1.0 C A:LEU112 3.5 26.7 1.0 N A:MET114 3.6 23.8 1.0 N A:ARG104 3.7 26.1 1.0 CA A:TYR113 3.8 23.2 1.0 CB A:ARG104 3.8 28.6 1.0 CG A:LEU112 3.9 33.5 1.0 C3 E:IM4301 3.9 24.5 1.0 N A:TYR113 4.0 25.0 1.0 O A:LEU102 4.0 25.9 1.0 C5 E:IM4301 4.0 24.3 1.0 CA A:ALA103 4.1 25.4 1.0 C A:ALA103 4.1 25.9 1.0 C A:TYR113 4.1 22.5 1.0 CB A:LEU112 4.4 28.7 1.0 CG2 E:THR144 4.4 22.5 1.0 CA A:ARG104 4.4 26.9 1.0 CD2 A:LEU112 4.5 33.5 1.0 CB A:MET114 4.5 28.2 1.0 C4 E:IM4301 4.5 27.1 1.0 CA A:LEU112 4.6 28.6 1.0 CA A:MET114 4.6 25.7 1.0 C A:LEU102 4.8 26.0 1.0 N A:ALA103 5.0 25.7 1.0 CG A:ARG104 5.0 30.3 1.0 CD1 A:LEU112 5.0 33.4 1.0 CB E:THR144 5.0 22.6 1.0 O A:ALA103 5.0 24.7 1.0

M.Ihara, T.Okajima, A.Yamashita, T.Oda, T.Asano, M.Matsui, D.B.Sattelle, K.Matsuda. Studies on An Acetylcholine Binding Protein Identify A Basic Residue in Loop G on the Beta 1 Strand As A New Structural Determinant of Neonicotinoid Actions Mol.Pharmacol. V. 86 736 2014.
ISSN: ISSN 0026-895X
PubMed: 25267717
DOI: 10.1124/MOL.114.094698