Magnesium 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:

Chlorine

(Cl)

4 atoms

The binding sites of Magnesium 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 Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of A Complex of Achbp From Aplysia Californica and the Neonicotinoid Thiacloprid, PDB code: 3c84:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 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 Magnesium with other atoms in the Mg 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 C:Mg410 b:47.4 occ:1.00 NH1 C:ARG183 3.1 21.6 1.0 O C:ARG183 3.6 24.2 1.0 CD C:ARG183 4.1 22.2 1.0 C C:ARG183 4.1 24.4 1.0 CG C:ARG183 4.2 22.2 1.0 CZ C:ARG183 4.3 20.2 1.0 CB C:ARG183 4.5 22.9 1.0 CG2 C:VAL185 4.5 27.5 1.0 CA C:GLN184 4.5 24.9 1.0 N C:GLN184 4.5 24.7 1.0 NE C:ARG183 4.6 22.9 1.0 O C:HOH479 4.6 32.0 1.0 C C:GLN184 4.8 25.1 1.0 O C:HOH421 5.0 28.6 1.0 CA C:ARG183 5.0 23.9 1.0

Magnesium binding site 2 out of 2 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 Magnesium with other atoms in the Mg 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 E:Mg409 b:30.0 occ:1.00 N E:TRP86 3.3 28.5 1.0 O E:HOH414 3.5 28.3 1.0 CB E:ILE85 3.8 30.5 1.0 CA E:ILE85 3.8 30.1 1.0 CD1 E:LEU62 3.8 35.0 1.0 CB E:TRP86 4.0 28.3 1.0 C E:ILE85 4.0 29.2 1.0 CG2 E:ILE85 4.1 30.1 1.0 CD1 E:LEU65 4.1 36.0 1.0 CB E:TYR20 4.2 39.7 1.0 CA E:TRP86 4.2 28.4 1.0 CD2 E:LEU65 4.3 38.6 1.0 CG E:LEU65 4.4 38.9 1.0 CD2 E:TYR20 4.5 36.0 1.0 O E:TRP86 4.7 25.9 1.0 CG E:TYR20 4.8 38.5 1.0 C E:TRP86 5.0 27.1 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