Magnesium in PDB 3jxq: X-Ray Structure of R[Cgcg(5-Fluoro)Cg]2

The structure of X-Ray Structure of R[Cgcg(5-Fluoro)Cg]2, PDB code: 3jxq was solved by D.A.Adamiak, J.Milecki, R.W.Adamiak, W.Rypniewski, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	15.00 / 1.45
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	21.224, 26.486, 29.310, 97.56, 105.47, 109.38
R / Rfree (%)	17.1 / 20.5

The structure of X-Ray Structure of R[Cgcg(5-Fluoro)Cg]2 also contains other interesting chemical elements:

Fluorine

(F)

4 atoms

The binding sites of Magnesium atom in the X-Ray Structure of R[Cgcg(5-Fluoro)Cg]2 (pdb code 3jxq). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 4 binding sites of Magnesium where determined in the X-Ray Structure of R[Cgcg(5-Fluoro)Cg]2, PDB code: 3jxq:
Jump to Magnesium binding site number: 1; 2; 3; 4;

Magnesium binding site 1 out of 4 in the X-Ray Structure of R[Cgcg(5-Fluoro)Cg]2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of X-Ray Structure of R[Cgcg(5-Fluoro)Cg]2 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg7 b:25.0 occ:0.83 O A:HOH119 1.9 29.4 1.0 O A:HOH118 2.0 28.0 1.0 O A:HOH18 2.3 22.1 1.0 O A:HOH109 2.3 34.4 1.0 O B:HOH93 3.7 34.8 1.0 O A:HOH21 3.8 24.5 1.0 O B:HOH40 3.9 24.2 1.0 O A:HOH32 4.0 21.5 1.0 O A:HOH97 4.1 39.7 1.0 O6 A:G4 4.2 13.7 1.0 N4 A:C3 4.3 13.6 1.0 O A:HOH24 4.3 24.1 1.0 O A:HOH129 4.4 41.0 1.0 N7 A:G4 4.6 14.6 1.0 O A:HOH51 4.6 28.8 1.0 C5 A:C3 4.7 14.0 1.0 O A:HOH81 4.8 44.6 1.0 O B:HOH110 4.9 36.6 1.0 C4 A:C3 4.9 14.6 1.0

Magnesium binding site 2 out of 4 in the X-Ray Structure of R[Cgcg(5-Fluoro)Cg]2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of X-Ray Structure of R[Cgcg(5-Fluoro)Cg]2 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg7 b:44.1 occ:0.83 O B:HOH121 1.7 19.7 1.0 O B:HOH132 1.9 8.0 1.0 O B:HOH120 2.2 29.2 1.0 O B:HOH108 2.2 35.0 1.0 O B:HOH71 2.3 22.0 1.0 O B:HOH10 2.4 19.1 1.0 O A:HOH10 3.8 18.7 1.0 O A:HOH8 3.9 15.0 1.0 O4' B:G4 4.8 14.4 1.0 O2' B:G4 4.9 14.4 1.0

Magnesium binding site 3 out of 4 in the X-Ray Structure of R[Cgcg(5-Fluoro)Cg]2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of X-Ray Structure of R[Cgcg(5-Fluoro)Cg]2 within 5.0Å range: probe atom residue distance (Å) B Occ K:Mg7 b:40.0 occ:0.83 O K:HOH115 2.1 21.4 1.0 O K:HOH41 2.2 24.1 1.0 O B:HOH96 2.3 26.9 1.0 O B:HOH53 2.4 34.9 1.0 O B:HOH94 2.5 30.7 1.0 O K:HOH64 4.0 31.4 1.0 O6 K:G6 4.1 15.8 1.0 O B:HOH12 4.1 22.2 1.0 O K:HOH8 4.3 17.6 1.0 O B:HOH34 4.4 29.3 1.0 N7 K:G6 4.5 14.5 1.0 O B:HOH101 4.5 28.6 1.0 O B:HOH43 4.5 28.8 1.0 O K:HOH73 4.6 27.1 1.0 N4 B:5CF5 4.7 14.4 1.0 O6 B:G6 4.7 24.8 1.0 O K:HOH46 4.7 31.6 1.0 F5 K:5CF5 4.8 15.9 1.0 C6 K:G6 4.9 13.5 1.0 F5 B:5CF5 4.9 15.1 1.0 O B:HOH84 4.9 28.7 1.0

Magnesium binding site 4 out of 4 in the X-Ray Structure of R[Cgcg(5-Fluoro)Cg]2


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of X-Ray Structure of R[Cgcg(5-Fluoro)Cg]2 within 5.0Å range: probe atom residue distance (Å) B Occ L:Mg7 b:36.2 occ:0.83 O L:HOH123 2.2 30.4 1.0 OP2 L:G6 2.2 23.3 1.0 O L:HOH122 2.2 30.5 1.0 O L:HOH116 2.2 31.6 1.0 O L:HOH112 2.3 38.6 1.0 P L:G6 3.6 25.7 1.0 O L:HOH86 4.0 33.0 1.0 OP2 L:5CF5 4.2 22.3 1.0 OP1 L:G6 4.4 32.0 1.0 O5' L:5CF5 4.4 18.9 1.0 O3' L:5CF5 4.4 27.8 1.0 C3' L:5CF5 4.5 22.4 1.0 O5' L:G6 4.5 23.0 1.0 OP1 L:5CF5 4.6 28.9 1.0 P L:5CF5 4.6 22.2 1.0

D.A.Adamiak, J.Milecki, R.W.Adamiak, W.Rypniewski. The Hydration and Unusual Hydrogen Bonding in the Crystal Structure of An Rna Duplex Containing Alternating Cg Base Pairs New J.Chem. V. 34 903 2010.
ISSN: ISSN 1144-0546
DOI: 10.1039/B9NJ00601J