Magnesium in PDB 7oxa: Target-Bound SPCAS9 Complex with AAVS1 Chimeric Rna-Dna Guide

The structure of Target-Bound SPCAS9 Complex with AAVS1 Chimeric Rna-Dna Guide, PDB code: 7oxa was solved by P.Donohoue, M.Pacesa, E.Lau, B.Vidal, M.J.Irby, D.B.Nyer, T.Rotstein, L.Banh, M.T.Toh, J.Gibson, B.Kohrs, K.Baek, A.L.G.Owen, E.M.Slorach, M.Vanoverbeek, C.K.Fuller, A.P.May, M.Jinek, P.Cameron, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.66 / 2.15
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	177.926, 67.574, 189.232, 90, 112.52, 90
R / Rfree (%)	19.8 / 22.6

The structure of Target-Bound SPCAS9 Complex with AAVS1 Chimeric Rna-Dna Guide also contains other interesting chemical elements:

Potassium

(K)

14 atoms

The binding sites of Magnesium atom in the Target-Bound SPCAS9 Complex with AAVS1 Chimeric Rna-Dna Guide (pdb code 7oxa). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Target-Bound SPCAS9 Complex with AAVS1 Chimeric Rna-Dna Guide, PDB code: 7oxa:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Target-Bound SPCAS9 Complex with AAVS1 Chimeric Rna-Dna Guide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Target-Bound SPCAS9 Complex with AAVS1 Chimeric Rna-Dna Guide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg101 b:74.7 occ:1.00 O A:HOH314 2.0 74.3 1.0 O B:HOH1725 2.0 80.7 1.0 O A:HOH203 2.1 70.8 1.0 O A:HOH334 2.2 66.4 1.0 O A:HOH357 2.3 62.6 1.0 O B:HOH1871 2.4 46.2 1.0 O4 A:U22 3.6 42.7 1.0 O A:HOH273 3.8 43.0 1.0 OP2 A:G21 4.1 42.9 1.0 N7 A:G21 4.2 42.4 1.0 O A:HOH338 4.2 65.2 1.0 K A:K104 4.3 67.7 1.0 O A:HOH230 4.4 49.5 1.0 C4 A:U22 4.5 46.0 1.0 O A:HOH239 4.6 44.9 1.0 O A:HOH303 4.6 62.3 1.0 C5 A:U22 4.8 47.5 1.0 NH2 B:ARG403 4.8 43.8 1.0 C8 A:G21 4.9 43.2 1.0

Magnesium binding site 2 out of 2 in the Target-Bound SPCAS9 Complex with AAVS1 Chimeric Rna-Dna Guide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Target-Bound SPCAS9 Complex with AAVS1 Chimeric Rna-Dna Guide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg102 b:39.3 occ:1.00 O A:HOH300 2.0 40.8 1.0 OP1 A:U50 2.0 47.8 1.0 O A:HOH268 2.1 34.9 1.0 O A:HOH322 2.2 38.4 1.0 O A:HOH236 2.2 35.7 1.0 O A:HOH214 2.2 39.2 1.0 P A:U50 3.3 41.9 1.0 OP2 A:U50 3.9 41.7 1.0 O A:HOH221 3.9 53.4 1.0 O B:HOH1582 4.0 46.8 1.0 O5' A:U50 4.1 41.6 1.0 O6 A:G62 4.1 51.4 1.0 O B:HOH1661 4.1 36.7 1.0 NZ B:LYS1123 4.2 47.4 1.0 OP1 A:A52 4.4 49.5 1.0 O A:HOH262 4.4 47.2 1.0 O3' A:A49 4.4 39.8 1.0 O B:HOH1889 4.4 55.2 1.0 OP1 A:A51 4.4 41.5 1.0 O6 A:G53 4.5 48.5 1.0 C5' A:U50 4.5 39.9 1.0 OP2 A:A52 4.5 49.7 1.0 N7 A:G53 4.5 51.4 1.0 P A:A52 4.9 45.5 1.0 N1 A:G62 5.0 45.4 1.0 C6 A:G62 5.0 46.5 1.0

P.D.Donohoue, M.Pacesa, E.Lau, B.Vidal, M.J.Irby, D.B.Nyer, T.Rotstein, L.Banh, M.S.Toh, J.Gibson, B.Kohrs, K.Baek, A.L.G.Owen, E.M.Slorach, M.Van Overbeek, C.K.Fuller, A.P.May, M.Jinek, P.Cameron. Conformational Control of CAS9 By Crispr Hybrid Rna-Dna Guides Mitigates Off-Target Activity in T Cells. Mol.Cell V. 81 3637 2021.
ISSN: ISSN 1097-2765
PubMed: 34478654
DOI: 10.1016/J.MOLCEL.2021.07.035