Magnesium in PDB 2pis: Efforts Toward Expansion of the Genetic Alphabet: Structure and Replication of Unnatural Base Pairs

The structure of Efforts Toward Expansion of the Genetic Alphabet: Structure and Replication of Unnatural Base Pairs, PDB code: 2pis was solved by S.Matsuda, J.D.Fillo, A.A.Henry, S.J.Wilkins, P.Rai, T.J.Dwyer, B.H.Geierstanger, D.E.Wemmer, P.G.Schultz, G.Spraggon, F.E.Romesberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	100.00 / 2.80
Space group	I 41 2 2 1
Cell size a, b, c (Å), α, β, γ (°)	146.025, 146.025, 93.140, 90.00, 90.00, 90.00
R / Rfree (%)	22.4 / 30.3

The structure of Efforts Toward Expansion of the Genetic Alphabet: Structure and Replication of Unnatural Base Pairs also contains other interesting chemical elements:

Fluorine	(F)	12 atoms
Bromine	(Br)	12 atoms

The binding sites of Magnesium atom in the Efforts Toward Expansion of the Genetic Alphabet: Structure and Replication of Unnatural Base Pairs (pdb code 2pis). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 6 binding sites of Magnesium where determined in the Efforts Toward Expansion of the Genetic Alphabet: Structure and Replication of Unnatural Base Pairs, PDB code: 2pis:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5; 6;

Magnesium binding site 1 out of 6 in the Efforts Toward Expansion of the Genetic Alphabet: Structure and Replication of Unnatural Base Pairs


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Efforts Toward Expansion of the Genetic Alphabet: Structure and Replication of Unnatural Base Pairs within 5.0Å range: probe atom residue distance (Å) B Occ F:Mg1 b:70.7 occ:1.00 O4' F:DA18 4.0 38.7 1.0 O3' C:DG13 4.6 52.0 1.0 C1' F:DA18 4.7 33.8 1.0 C5' F:DA19 4.7 19.2 1.0 O4' F:DA19 4.7 78.3 1.0 C4' F:DA18 4.7 32.2 1.0 C4' F:DA19 4.7 70.0 1.0 O4' E:DG11 4.8 44.4 1.0 O3' F:DA18 4.8 49.9 1.0 C4' E:DG11 4.9 45.2 1.0 N3 F:DA18 5.0 36.6 1.0

Magnesium binding site 2 out of 6 in the Efforts Toward Expansion of the Genetic Alphabet: Structure and Replication of Unnatural Base Pairs


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Efforts Toward Expansion of the Genetic Alphabet: Structure and Replication of Unnatural Base Pairs within 5.0Å range: probe atom residue distance (Å) B Occ D:Mg2 b:40.0 occ:1.00 O4' C:DG11 4.0 40.9 1.0 O2 C:DC10 4.2 24.4 1.0 N2 D:DG17 4.2 28.0 1.0 C4' C:DG11 4.2 36.0 1.0 C5' C:DG11 4.3 33.4 1.0 N3 D:DA18 4.5 35.6 1.0 C5' D:DA19 4.5 22.9 1.0 C4' D:DA19 4.6 38.8 1.0 O4' D:DA19 4.8 57.8 1.0 C1' D:DA18 5.0 32.2 1.0

Magnesium binding site 3 out of 6 in the Efforts Toward Expansion of the Genetic Alphabet: Structure and Replication of Unnatural Base Pairs


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Efforts Toward Expansion of the Genetic Alphabet: Structure and Replication of Unnatural Base Pairs within 5.0Å range: probe atom residue distance (Å) B Occ E:Mg14 b:68.0 occ:1.00 N2 E:DG4 2.5 57.4 1.0 O4' E:DA5 3.3 92.6 1.0 C2 E:DG4 3.7 66.7 1.0 N3 E:DA5 3.8 44.4 1.0 O2 F:DC23 3.8 47.2 1.0 C1' E:DA5 4.2 55.1 1.0 C4' E:DA5 4.3 94.5 1.0 C4 E:DA5 4.4 30.2 1.0 N1 E:DG4 4.5 56.2 1.0 C2 E:DA5 4.5 56.4 1.0 N3 E:DG4 4.5 62.5 1.0 N9 E:DA5 4.6 41.4 1.0 O4' F:DG24 4.7 80.2 1.0 O3' G:DG13 4.7 93.1 1.0

Magnesium binding site 4 out of 6 in the Efforts Toward Expansion of the Genetic Alphabet: Structure and Replication of Unnatural Base Pairs


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Efforts Toward Expansion of the Genetic Alphabet: Structure and Replication of Unnatural Base Pairs within 5.0Å range: probe atom residue distance (Å) B Occ G:Mg14 b:50.6 occ:1.00 C4 G:DC1 3.1 4.1 1.0 C5 G:DC1 3.1 9.6 1.0 N3 G:DC1 3.3 4.0 1.0 C6 G:DC1 3.3 2.0 1.0 N1 G:DC1 3.5 3.2 1.0 C2 G:DC1 3.5 20.1 1.0 N4 G:DC1 3.7 12.5 1.0 O2 G:DC1 4.3 34.6 1.0 O4' G:DC1 4.3 28.0 1.0 C1' G:DC1 4.4 24.9 1.0

Magnesium binding site 5 out of 6 in the Efforts Toward Expansion of the Genetic Alphabet: Structure and Replication of Unnatural Base Pairs


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Efforts Toward Expansion of the Genetic Alphabet: Structure and Replication of Unnatural Base Pairs within 5.0Å range: probe atom residue distance (Å) B Occ G:Mg15 b:46.5 occ:1.00 C2' G:DC1 4.0 21.2 1.0 OP1 G:DG2 4.4 19.2 1.0 C3' G:DC1 4.8 14.2 1.0

Magnesium binding site 6 out of 6 in the Efforts Toward Expansion of the Genetic Alphabet: Structure and Replication of Unnatural Base Pairs


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 6 of Efforts Toward Expansion of the Genetic Alphabet: Structure and Replication of Unnatural Base Pairs within 5.0Å range: probe atom residue distance (Å) B Occ G:Mg16 b:46.4 occ:1.00 O2 H:DC23 3.6 21.8 1.0 N2 G:DG4 3.8 12.6 1.0 O4' H:DG24 3.8 38.6 1.0 N3 G:DA5 4.2 31.4 1.0 C4' H:DG24 4.3 31.6 1.0 C5' H:DG24 4.6 33.1 1.0 O4' G:DA6 4.7 55.1 1.0 O4' G:DA5 4.8 53.0 1.0 C2 G:DA5 4.8 36.2 1.0 C2 H:DC23 4.8 34.7 1.0 C1' G:DA5 4.8 29.3 1.0 C4' G:DA6 4.9 36.6 1.0

S.Matsuda, J.D.Fillo, A.A.Henry, P.Rai, S.J.Wilkens, T.J.Dwyer, B.H.Geierstanger, D.E.Wemmer, P.G.Schultz, G.Spraggon, F.E.Romesberg. Efforts Toward Expansion of the Genetic Alphabet: Structure and Replication of Unnatural Base Pairs. J.Am.Chem.Soc. V. 129 10466 2007.
ISSN: ISSN 0002-7863
PubMed: 17685517
DOI: 10.1021/JA072276D