Chlorine in PDB 3c84: Crystal Structure of A Complex of Achbp From Aplysia Californica and the Neonicotinoid Thiacloprid

The structure of Crystal Structure of A Complex of Achbp From Aplysia Californica and the Neonicotinoid Thiacloprid, PDB code: 3c84 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)	87.37 / 1.94
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	84.893, 116.726, 132.002, 90.00, 90.00, 90.00
R / Rfree (%)	18.6 / 21.5

The structure of Crystal Structure of A Complex of Achbp From Aplysia Californica and the Neonicotinoid Thiacloprid also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of A Complex of Achbp From Aplysia Californica and the Neonicotinoid Thiacloprid (pdb code 3c84). 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 A Complex of Achbp From Aplysia Californica and the Neonicotinoid Thiacloprid, PDB code: 3c84:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of A Complex of Achbp From Aplysia Californica and the Neonicotinoid Thiacloprid


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 A Complex of Achbp From Aplysia Californica and the Neonicotinoid Thiacloprid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:6.8 occ:1.00 CL7 A:TH4301 0.0 6.8 1.0 C1 A:TH4301 1.6 23.9 1.0 N2 A:TH4301 2.6 23.1 1.0 C6 A:TH4301 2.6 24.4 1.0 O E:MET116 3.1 24.9 1.0 O E:HOH485 3.3 23.0 1.0 C E:MET116 3.6 24.7 1.0 CG2 E:VAL108 3.8 25.1 1.0 C3 A:TH4301 3.8 19.9 1.0 N E:VAL108 3.9 24.9 1.0 C5 A:TH4301 3.9 23.3 1.0 CA E:PHE117 3.9 21.6 1.0 N E:PHE117 4.0 23.2 1.0 CG1 E:ILE118 4.0 21.1 1.0 N E:ILE118 4.1 20.7 1.0 CG E:MET116 4.1 30.3 1.0 CA E:ALA107 4.2 24.0 1.0 O E:ILE106 4.2 22.7 1.0 CB E:VAL108 4.3 25.1 1.0 C E:ALA107 4.3 24.6 1.0 CB E:MET116 4.3 25.9 1.0 CE E:MET116 4.4 42.1 1.0 C4 A:TH4301 4.4 22.4 1.0 C E:PHE117 4.4 21.4 1.0 CD1 E:ILE118 4.5 21.6 1.0 CG1 A:VAL148 4.6 26.2 1.0 CA E:MET116 4.6 27.0 1.0 CB E:ILE118 4.7 20.6 1.0 CA E:VAL108 4.7 25.3 1.0 SD E:MET116 4.7 36.9 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of A Complex of Achbp From Aplysia Californica and the Neonicotinoid Thiacloprid


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 A Complex of Achbp From Aplysia Californica and the Neonicotinoid Thiacloprid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl302 b:7.5 occ:1.00 CL7 B:TH4302 0.0 7.5 1.0 C1 B:TH4302 1.6 22.9 1.0 N2 B:TH4302 2.6 22.2 1.0 C6 B:TH4302 2.6 24.2 1.0 O A:MET116 3.1 24.5 1.0 O B:HOH415 3.3 22.5 1.0 C A:MET116 3.7 26.3 1.0 CG2 A:VAL108 3.8 24.4 1.0 C3 B:TH4302 3.8 23.9 1.0 N A:VAL108 3.9 24.9 1.0 C5 B:TH4302 3.9 26.6 1.0 CA A:PHE117 4.0 25.0 1.0 CE A:MET116 4.0 39.4 1.0 O A:ILE106 4.1 24.3 1.0 N A:PHE117 4.1 25.8 1.0 N A:ILE118 4.1 23.6 1.0 CG1 A:ILE118 4.1 23.7 1.0 CA A:ALA107 4.1 23.5 1.0 C A:ALA107 4.3 24.5 1.0 CB A:VAL108 4.3 26.0 1.0 CG A:MET116 4.3 31.3 1.0 C4 B:TH4302 4.4 23.0 1.0 C A:PHE117 4.4 23.8 1.0 CB A:MET116 4.4 27.9 1.0 CG1 B:VAL148 4.5 24.0 1.0 CD1 A:ILE118 4.6 24.9 1.0 CB A:ILE118 4.7 25.0 1.0 CA A:VAL108 4.7 25.7 1.0 CA A:MET116 4.8 28.7 1.0 SD A:MET116 4.8 38.0 1.0 C A:ILE106 4.9 22.7 1.0 N A:ALA107 4.9 24.0 1.0 CB B:VAL148 5.0 23.4 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of A Complex of Achbp From Aplysia Californica and the Neonicotinoid Thiacloprid


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 A Complex of Achbp From Aplysia Californica and the Neonicotinoid Thiacloprid within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl303 b:4.7 occ:1.00 CL7 C:TH4303 0.0 4.7 1.0 C1 C:TH4303 1.6 21.7 1.0 N2 C:TH4303 2.6 20.5 1.0 C6 C:TH4303 2.6 22.2 1.0 O B:MET116 3.1 22.7 1.0 O B:HOH491 3.4 17.3 1.0 C B:MET116 3.6 23.0 1.0 CG2 B:VAL108 3.7 23.9 1.0 C3 C:TH4303 3.8 19.2 1.0 N B:VAL108 3.9 23.8 1.0 C5 C:TH4303 3.9 23.1 1.0 CA B:PHE117 3.9 20.6 1.0 N B:PHE117 4.0 21.9 1.0 CG1 B:ILE118 4.1 24.9 1.0 N B:ILE118 4.1 21.3 1.0 CG B:MET116 4.1 25.9 1.0 O B:ILE106 4.1 22.1 1.0 CA B:ALA107 4.2 23.1 1.0 CB B:MET116 4.2 24.6 1.0 CB B:VAL108 4.3 24.5 1.0 C B:ALA107 4.3 23.9 1.0 CG1 C:VAL148 4.4 23.5 1.0 C4 C:TH4303 4.4 20.1 1.0 C B:PHE117 4.4 21.1 1.0 CD1 B:ILE118 4.6 22.1 1.0 CA B:MET116 4.6 24.9 1.0 CA B:VAL108 4.7 23.9 1.0 SD B:MET116 4.7 33.5 1.0 CB B:ILE118 4.7 22.4 1.0 CB C:VAL148 5.0 21.2 1.0 C B:ILE106 5.0 22.0 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of A Complex of Achbp From Aplysia Californica and the Neonicotinoid Thiacloprid


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 A Complex of Achbp From Aplysia Californica and the Neonicotinoid Thiacloprid within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl304 b:5.1 occ:1.00 CL7 D:TH4304 0.0 5.1 1.0 C1 D:TH4304 1.6 20.5 1.0 N2 D:TH4304 2.6 20.4 1.0 C6 D:TH4304 2.6 23.4 1.0 O C:MET116 3.1 23.8 1.0 O C:HOH499 3.4 19.5 1.0 C C:MET116 3.6 23.9 1.0 C3 D:TH4304 3.8 19.6 1.0 CG2 C:VAL108 3.8 24.4 1.0 N C:VAL108 3.9 23.5 1.0 CA C:PHE117 3.9 21.2 1.0 C5 D:TH4304 3.9 23.3 1.0 CG1 C:ILE118 4.0 20.5 1.0 N C:PHE117 4.0 21.7 1.0 CG C:MET116 4.0 27.7 1.0 N C:ILE118 4.1 20.1 1.0 CE C:MET116 4.2 39.2 1.0 CB C:MET116 4.2 25.7 1.0 CB C:VAL108 4.3 24.1 1.0 CA C:ALA107 4.3 23.5 1.0 O C:ILE106 4.4 23.0 1.0 C C:PHE117 4.4 20.5 1.0 C C:ALA107 4.4 23.4 1.0 C4 D:TH4304 4.4 20.9 1.0 CD1 C:ILE118 4.5 20.2 1.0 CA C:MET116 4.6 26.3 1.0 CG1 D:VAL148 4.6 22.0 1.0 CB C:ILE118 4.7 19.8 1.0 SD C:MET116 4.7 35.4 1.0 CA C:VAL108 4.7 23.9 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