Chlorine in PDB 3c79: Crystal Structure of Aplysia Californica Achbp in Complex with the Neonicotinoid Imidacloprid

The structure of Crystal Structure of Aplysia Californica Achbp in Complex with the Neonicotinoid Imidacloprid, PDB code: 3c79 was solved by T.T.Talley, M.Harel, R.E.Hibbs, M.Tomizawa, J.E.Casida, P.W.Taylor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.72 / 2.48
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	85.390, 116.286, 132.463, 90.00, 90.00, 90.00
R / Rfree (%)	18.8 / 25

The binding sites of Chlorine atom in the Crystal Structure of Aplysia Californica Achbp in Complex with the Neonicotinoid Imidacloprid (pdb code 3c79). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Aplysia Californica Achbp in Complex with the Neonicotinoid Imidacloprid, PDB code: 3c79:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Aplysia Californica Achbp in Complex with the Neonicotinoid 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 Aplysia Californica Achbp in Complex with the Neonicotinoid Imidacloprid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:13.4 occ:1.00 CL7 A:IM4301 0.0 13.4 1.0 C1 A:IM4301 1.5 31.2 1.0 N2 A:IM4301 2.5 34.9 1.0 C6 A:IM4301 2.6 35.0 1.0 O E:MET116 3.1 34.0 1.0 O E:HOH248 3.2 37.7 1.0 CG2 E:VAL108 3.6 32.1 1.0 C E:MET116 3.7 35.3 1.0 CA E:PHE117 3.8 30.9 1.0 C3 A:IM4301 3.8 32.0 1.0 CG1 E:ILE118 3.8 34.3 1.0 C5 A:IM4301 3.9 33.2 1.0 N E:VAL108 3.9 31.3 1.0 N E:PHE117 4.0 33.9 1.0 O E:ILE106 4.1 31.9 1.0 CA E:ALA107 4.1 30.5 1.0 N E:ILE118 4.2 31.2 1.0 CB E:VAL108 4.2 33.8 1.0 C E:ALA107 4.2 30.3 1.0 CG1 A:VAL148 4.3 27.9 1.0 C E:PHE117 4.4 31.1 1.0 CG E:MET116 4.4 45.2 1.0 CB E:MET116 4.4 39.2 1.0 C4 A:IM4301 4.4 29.4 1.0 CD1 E:ILE118 4.6 37.6 1.0 SD E:MET116 4.6 48.4 1.0 CA E:VAL108 4.7 33.2 1.0 CA E:MET116 4.7 38.8 1.0 CB E:ILE118 4.9 30.1 1.0 C E:ILE106 4.9 31.7 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Aplysia Californica Achbp in Complex with the Neonicotinoid 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 Aplysia Californica Achbp in Complex with the Neonicotinoid Imidacloprid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:16.5 occ:1.00 CL7 B:IM4302 0.0 16.5 1.0 C1 B:IM4302 1.5 29.1 1.0 N2 B:IM4302 2.5 30.2 1.0 C6 B:IM4302 2.6 30.2 1.0 O A:HOH419 3.2 29.5 1.0 O A:MET116 3.4 30.0 1.0 O A:ILE106 3.8 32.5 1.0 C3 B:IM4302 3.8 33.3 1.0 CG2 A:VAL108 3.8 32.1 1.0 N A:VAL108 3.9 33.9 1.0 C A:MET116 3.9 32.4 1.0 C5 B:IM4302 3.9 31.2 1.0 CA A:PHE117 4.0 27.5 1.0 N A:ILE118 4.0 28.9 1.0 CA A:ALA107 4.1 30.7 1.0 C A:ALA107 4.2 32.6 1.0 CG1 A:ILE118 4.2 34.7 1.0 CG1 B:VAL148 4.2 30.8 1.0 N A:PHE117 4.2 29.9 1.0 CB A:VAL108 4.4 32.8 1.0 C4 B:IM4302 4.4 31.2 1.0 C A:PHE117 4.4 29.2 1.0 CB A:MET116 4.4 36.8 1.0 CB A:ILE118 4.6 32.8 1.0 C A:ILE106 4.7 32.2 1.0 CG A:MET116 4.7 39.9 1.0 CA A:VAL108 4.7 33.7 1.0 CD1 A:ILE118 4.7 33.3 1.0 CB B:VAL148 4.8 30.8 1.0 CA A:MET116 4.9 37.0 1.0 N A:ALA107 4.9 31.4 1.0 CA A:ILE118 5.0 31.4 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Aplysia Californica Achbp in Complex with the Neonicotinoid 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 Aplysia Californica Achbp in Complex with the Neonicotinoid Imidacloprid within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl303 b:7.6 occ:1.00 CL7 C:IM4303 0.0 7.6 1.0 C1 C:IM4303 1.5 26.2 1.0 C6 C:IM4303 2.6 25.6 1.0 N2 C:IM4303 2.6 28.0 1.0 O B:MET116 2.9 29.7 1.0 O B:HOH320 3.1 27.1 1.0 C B:MET116 3.7 29.1 1.0 C5 C:IM4303 3.8 28.1 1.0 O B:ILE106 3.8 26.8 1.0 C3 C:IM4303 3.9 23.3 1.0 CG2 B:VAL108 3.9 27.6 1.0 CA B:PHE117 3.9 27.7 1.0 CA B:ALA107 4.0 26.5 1.0 N B:VAL108 4.0 27.9 1.0 N B:PHE117 4.0 28.7 1.0 N B:ILE118 4.1 29.2 1.0 CG1 C:VAL148 4.2 30.0 1.0 C B:ALA107 4.2 27.1 1.0 CG B:MET116 4.2 32.3 1.0 CG1 B:ILE118 4.2 27.0 1.0 CB B:VAL108 4.3 27.9 1.0 C4 C:IM4303 4.3 28.4 1.0 C B:PHE117 4.4 28.5 1.0 CB B:MET116 4.4 30.0 1.0 CA B:MET116 4.7 32.5 1.0 C B:ILE106 4.7 27.1 1.0 N B:ALA107 4.8 26.9 1.0 CA B:VAL108 4.8 27.3 1.0 CD1 B:ILE118 4.8 29.2 1.0 SD B:MET116 4.9 44.3 1.0 CB B:ILE118 4.9 28.7 1.0 CB C:VAL148 5.0 26.8 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Aplysia Californica Achbp in Complex with the Neonicotinoid 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 Aplysia Californica Achbp in Complex with the Neonicotinoid Imidacloprid within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl304 b:28.7 occ:1.00 CL7 D:IM4304 0.0 28.7 1.0 C1 D:IM4304 1.5 37.8 1.0 C6 D:IM4304 2.5 41.6 1.0 N2 D:IM4304 2.6 38.0 1.0 O C:MET116 3.0 33.8 1.0 O C:HOH417 3.4 19.0 1.0 N C:VAL108 3.5 30.5 1.0 C C:MET116 3.6 33.6 1.0 CG2 C:VAL108 3.7 34.6 1.0 C3 D:IM4304 3.8 36.8 1.0 C5 D:IM4304 3.8 40.6 1.0 C C:ALA107 3.9 29.8 1.0 CA C:ALA107 3.9 30.0 1.0 O C:ILE106 4.0 29.5 1.0 CA C:PHE117 4.0 30.6 1.0 N C:PHE117 4.0 31.1 1.0 CB C:VAL108 4.1 31.2 1.0 CG C:MET116 4.2 39.5 1.0 N C:ILE118 4.2 29.5 1.0 CB C:MET116 4.4 34.4 1.0 C4 D:IM4304 4.4 42.3 1.0 CA C:VAL108 4.4 31.4 1.0 CG1 D:VAL148 4.4 32.7 1.0 CG1 C:ILE118 4.4 26.3 1.0 C C:PHE117 4.5 30.6 1.0 CA C:MET116 4.6 36.4 1.0 O C:ALA107 4.7 29.6 1.0 CD1 C:ILE118 4.7 31.3 1.0 C C:ILE106 4.8 29.7 1.0 N C:ALA107 4.8 29.2 1.0 SD C:MET116 4.8 46.8 1.0 CB C:ILE118 4.9 26.8 1.0 CB C:ALA107 4.9 29.2 1.0 CB D:VAL148 4.9 29.7 1.0

T.T.Talley, M.Harel, R.E.Hibbs, Z.Radic, M.Tomizawa, J.E.Casida, P.Taylor. Atomic Interactions of Neonicotinoid Agonists with Achbp: Molecular Recognition of the Distinctive Electronegative Pharmacophore. Proc.Natl.Acad.Sci.Usa V. 105 7606 2008.
ISSN: ISSN 0027-8424
PubMed: 18477694
DOI: 10.1073/PNAS.0802197105