Magnesium in PDB 4k97: Structure of Ternary Complex of Cgas with Dsdna and Bound Atp

The structure of Structure of Ternary Complex of Cgas with Dsdna and Bound Atp, PDB code: 4k97 was solved by P.Gao, Y.Wu, D.J.Patel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.69 / 2.41
Space group	I 2 2 2
Cell size a, b, c (Å), α, β, γ (°)	86.204, 99.373, 131.525, 90.00, 90.00, 90.00
R / Rfree (%)	19.3 / 23.6

The structure of Structure of Ternary Complex of Cgas with Dsdna and Bound Atp also contains other interesting chemical elements:

Zinc

(Zn)

1 atom

The binding sites of Magnesium atom in the Structure of Ternary Complex of Cgas with Dsdna and Bound Atp (pdb code 4k97). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Structure of Ternary Complex of Cgas with Dsdna and Bound Atp, PDB code: 4k97:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Structure of Ternary Complex of Cgas with Dsdna and Bound Atp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of Ternary Complex of Cgas with Dsdna and Bound Atp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg602 b:29.7 occ:1.00 OD1 A:ASP213 2.1 44.4 1.0 OE2 A:GLU211 2.2 67.8 1.0 OD2 A:ASP307 2.2 44.1 1.0 O A:HOH703 2.4 36.1 1.0 O1A A:ATP604 2.4 45.5 1.0 O A:HOH798 2.7 30.0 1.0 CG A:ASP213 3.2 43.2 1.0 CD A:GLU211 3.2 67.3 1.0 CG A:ASP307 3.4 44.5 1.0 PA A:ATP604 3.5 51.9 1.0 OE1 A:GLU211 3.6 75.8 1.0 OD2 A:ASP213 3.6 49.5 1.0 MG A:MG603 3.8 34.3 1.0 CB A:ASP307 3.9 37.2 1.0 O5' A:ATP604 3.9 46.2 1.0 O2A A:ATP604 4.0 62.0 1.0 C5' A:ATP604 4.2 57.4 1.0 OD1 A:ASP307 4.4 47.7 1.0 O A:HOH796 4.5 30.0 0.5 CB A:ASP213 4.5 34.9 1.0 CG A:GLU211 4.6 54.9 1.0 O3A A:ATP604 4.9 66.1 1.0

Magnesium binding site 2 out of 2 in the Structure of Ternary Complex of Cgas with Dsdna and Bound Atp


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Structure of Ternary Complex of Cgas with Dsdna and Bound Atp within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg603 b:34.3 occ:1.00 OE1 A:GLU211 2.0 75.8 1.0 O1B A:ATP604 2.1 40.0 1.0 O2G A:ATP604 2.1 46.3 1.0 OD2 A:ASP213 2.2 49.5 1.0 O1A A:ATP604 2.4 45.5 1.0 O A:HOH720 2.4 36.4 1.0 CD A:GLU211 3.0 67.3 1.0 CG A:ASP213 3.2 43.2 1.0 PB A:ATP604 3.3 43.9 1.0 OE2 A:GLU211 3.4 67.8 1.0 PG A:ATP604 3.5 45.6 0.8 PA A:ATP604 3.6 51.9 1.0 OD1 A:ASP213 3.6 44.4 1.0 O3A A:ATP604 3.7 66.1 1.0 MG A:MG602 3.8 29.7 1.0 O3B A:ATP604 3.8 62.8 1.0 O A:HOH743 4.0 31.5 1.0 CB A:SER199 4.2 46.7 1.0 N A:SER199 4.2 37.3 1.0 CG A:GLU211 4.2 54.9 1.0 C5' A:ATP604 4.3 57.4 1.0 O A:GLU211 4.4 36.9 1.0 O1G A:ATP604 4.4 42.4 1.0 O3G A:ATP604 4.5 57.9 1.0 O5' A:ATP604 4.5 46.2 1.0 CB A:GLU211 4.5 45.4 1.0 CB A:ASP213 4.6 34.9 1.0 O A:HOH703 4.6 36.1 1.0 O2B A:ATP604 4.6 43.2 0.8 C A:GLU211 4.7 39.6 1.0 O2A A:ATP604 4.8 62.0 1.0 N A:ASP213 4.8 34.0 1.0 CA A:SER199 4.9 38.9 1.0 CA A:GLY198 5.0 37.8 1.0

P.Gao, M.Ascano, Y.Wu, W.Barchet, B.L.Gaffney, T.Zillinger, A.A.Serganov, Y.Liu, R.A.Jones, G.Hartmann, T.Tuschl, D.J.Patel. Cyclic [G(2',5')Pa(3',5')P] Is the Metazoan Second Messenger Produced By Dna-Activated Cyclic Gmp-Amp Synthase. Cell(Cambridge,Mass.) V. 153 1094 2013.
ISSN: ISSN 0092-8674
PubMed: 23647843
DOI: 10.1016/J.CELL.2013.04.046