Magnesium in PDB 7qqo: SPCAS9 Bound to AAVS1 Off-TARGET1 Dna Substrate

The structure of SPCAS9 Bound to AAVS1 Off-TARGET1 Dna Substrate, PDB code: 7qqo was solved by M.Pacesa, M.Jinek, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.95 / 3.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	178.067, 67.668, 188.44, 90, 111.42, 90
R / Rfree (%)	21.2 / 24.7

The structure of SPCAS9 Bound to AAVS1 Off-TARGET1 Dna Substrate also contains other interesting chemical elements:

Potassium

(K)

12 atoms

The binding sites of Magnesium atom in the SPCAS9 Bound to AAVS1 Off-TARGET1 Dna Substrate (pdb code 7qqo). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the SPCAS9 Bound to AAVS1 Off-TARGET1 Dna Substrate, PDB code: 7qqo:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the SPCAS9 Bound to AAVS1 Off-TARGET1 Dna Substrate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of SPCAS9 Bound to AAVS1 Off-TARGET1 Dna Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg101 b:78.9 occ:1.00 O A:HOH208 2.0 79.2 1.0 O B:HOH1548 2.1 78.9 1.0 O A:HOH230 2.2 83.9 1.0 O B:HOH1534 2.2 90.5 1.0 O A:HOH205 2.4 84.7 1.0 O4 A:U22 3.6 51.8 1.0 OP2 A:G21 4.1 69.5 1.0 N7 A:G21 4.5 41.0 1.0 O A:HOH229 4.5 64.5 1.0 C4 A:U22 4.6 48.2 1.0 NH1 B:ARG403 4.7 48.6 1.0 N6 A:A49 4.9 72.6 1.0 O A:HOH212 4.9 64.2 1.0

Magnesium binding site 2 out of 2 in the SPCAS9 Bound to AAVS1 Off-TARGET1 Dna Substrate


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of SPCAS9 Bound to AAVS1 Off-TARGET1 Dna Substrate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg102 b:70.9 occ:1.00 OP1 A:U50 1.9 84.6 1.0 O B:HOH1527 2.0 86.2 1.0 O A:HOH202 2.0 70.3 1.0 O A:HOH218 2.1 80.1 1.0 O A:HOH201 2.3 76.2 1.0 O A:HOH203 2.3 64.5 1.0 P A:U50 2.9 65.3 1.0 OP2 A:U50 3.3 46.7 1.0 O5' A:U50 3.6 50.0 1.0 OP1 A:A51 4.2 52.8 1.0 C5' A:U50 4.2 45.2 1.0 O3' A:A49 4.3 66.9 1.0 O6 A:G62 4.4 57.0 1.0 NZ B:LYS1123 4.4 93.0 1.0 OP1 A:A52 4.8 77.8 1.0 OP2 A:A52 4.9 68.6 1.0 O6 A:G53 4.9 73.5 1.0 OG1 B:THR73 5.0 69.2 1.0

M.Pacesa, C.H.Lin, A.Clery, A.Saha, P.R.Arantes, K.Bargsten, M.J.Irby, F.H.Allain, G.Palermo, P.Cameron, P.D.Donohoue, M.Jinek. Structural Basis For CAS9 Off-Target Activity. Cell V. 185 4067 2022.
ISSN: ISSN 1097-4172
PubMed: 36306733
DOI: 10.1016/J.CELL.2022.09.026