Magnesium in PDB 8d2q: Structure of Acidothermus Cellulolyticus CAS9 Ternary Complex (Post- Cleavage 1)

The binding sites of Magnesium atom in the Structure of Acidothermus Cellulolyticus CAS9 Ternary Complex (Post- Cleavage 1) (pdb code 8d2q). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 5 binding sites of Magnesium where determined in the Structure of Acidothermus Cellulolyticus CAS9 Ternary Complex (Post- Cleavage 1), PDB code: 8d2q:
Jump to Magnesium binding site number: 1; 2; 3; 4; 5;

Magnesium binding site 1 out of 5 in the Structure of Acidothermus Cellulolyticus CAS9 Ternary Complex (Post- Cleavage 1)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Structure of Acidothermus Cellulolyticus CAS9 Ternary Complex (Post- Cleavage 1) within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg1201 b:31.8 occ:1.00 OD2 A:ASP18 2.1 28.7 1.0 ND1 A:HIS750 2.2 20.6 1.0 O A:HOH1301 2.7 32.6 1.0 CE1 A:HIS750 2.9 20.8 1.0 CE1 A:HIS749 3.2 25.9 1.0 CG A:ASP18 3.2 22.1 1.0 CG A:HIS750 3.3 21.4 1.0 CA A:HIS750 3.7 14.6 1.0 ND1 A:HIS749 3.7 27.3 1.0 OD1 A:ASP18 3.7 24.3 1.0 CB A:HIS750 3.8 15.0 1.0 OD2 A:ASP753 4.0 32.2 1.0 NE2 A:HIS750 4.1 18.7 1.0 NE2 A:HIS749 4.1 29.0 1.0 CD2 A:HIS750 4.2 17.0 1.0 N A:HIS750 4.3 22.8 1.0 CB A:ASP18 4.5 15.0 1.0 CG A:ASP753 4.6 29.7 1.0 CB A:ASP753 4.7 20.2 1.0 O A:HIS749 4.7 23.7 1.0 CG A:HIS749 4.8 25.2 1.0 C A:HIS749 4.8 22.5 1.0 O A:HOH1302 4.8 24.4 1.0 C A:HIS750 4.8 14.8 1.0 O A:HIS750 4.9 21.1 1.0 CD2 A:HIS749 5.0 27.8 1.0 O A:ASP18 5.0 16.8 1.0

Magnesium binding site 2 out of 5 in the Structure of Acidothermus Cellulolyticus CAS9 Ternary Complex (Post- Cleavage 1)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Structure of Acidothermus Cellulolyticus CAS9 Ternary Complex (Post- Cleavage 1) within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg201 b:15.8 occ:1.00 OP2 B:U49 2.7 18.4 1.0 OP2 B:C48 3.1 26.5 1.0 O5' B:C48 3.1 31.9 1.0 C5 B:U49 3.2 17.7 1.0 NE2 A:HIS138 3.4 15.6 1.0 P B:C48 3.6 21.7 1.0 CE1 A:HIS138 3.6 16.0 1.0 MG B:MG202 3.8 27.4 1.0 C3' B:C48 3.8 23.1 1.0 C6 B:U49 3.9 22.8 1.0 C6 B:C48 4.0 22.8 1.0 P B:U49 4.0 11.8 1.0 C5' B:C48 4.2 23.6 1.0 OP1 B:C48 4.3 25.5 1.0 C5 B:C48 4.3 23.2 1.0 C4 B:U49 4.3 19.9 1.0 O3' B:C48 4.4 22.5 1.0 C4' B:C48 4.5 21.4 1.0 O5' B:U49 4.5 24.4 1.0 O4 B:U49 4.5 18.3 1.0 N1 B:C48 4.6 24.6 1.0 C2' B:C48 4.6 22.1 1.0 CD2 A:HIS138 4.8 12.8 1.0 O4' B:C48 4.8 25.0 1.0 C1' B:C48 4.9 23.2 1.0 ND1 A:HIS138 4.9 18.7 1.0

Magnesium binding site 3 out of 5 in the Structure of Acidothermus Cellulolyticus CAS9 Ternary Complex (Post- Cleavage 1)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 3 of Structure of Acidothermus Cellulolyticus CAS9 Ternary Complex (Post- Cleavage 1) within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg202 b:27.4 occ:1.00 OP2 B:U49 2.7 18.4 1.0 OP2 B:A50 3.0 34.6 1.0 O5' B:U49 3.1 24.4 1.0 CG A:ARG137 3.2 11.2 1.0 P B:U49 3.3 11.8 1.0 MG B:MG201 3.8 15.8 1.0 CB A:ARG137 3.8 13.6 1.0 NH2 A:ARG77 4.0 14.3 1.0 OP1 B:U49 4.0 23.6 1.0 C6 B:U49 4.0 22.8 1.0 C3' B:U49 4.1 22.7 1.0 NE2 A:HIS138 4.2 15.6 1.0 C5 B:U49 4.2 17.7 1.0 CD A:ARG137 4.3 12.7 1.0 C5' B:U49 4.3 21.7 1.0 P B:A50 4.4 25.7 1.0 NE A:ARG137 4.7 13.3 1.0 O3' B:U49 4.7 22.4 1.0 C4' B:U49 4.7 16.9 1.0 O3' B:C48 4.8 22.5 1.0 CE1 A:HIS138 4.8 16.0 1.0 N1 B:U49 4.9 17.1 1.0

Magnesium binding site 4 out of 5 in the Structure of Acidothermus Cellulolyticus CAS9 Ternary Complex (Post- Cleavage 1)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 4 of Structure of Acidothermus Cellulolyticus CAS9 Ternary Complex (Post- Cleavage 1) within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg203 b:18.1 occ:1.00 OP1 B:U22 2.6 21.6 1.0 CG A:ARG139 3.2 14.0 1.0 OP2 B:A23 3.2 40.8 1.0 O A:ARG137 3.5 15.7 1.0 N A:ARG139 3.6 16.0 1.0 P B:U22 3.6 2.5 1.0 O5' B:U22 3.7 27.6 1.0 C5' B:U22 3.7 25.3 1.0 NE A:ARG139 3.9 10.2 1.0 P B:A23 4.0 32.6 1.0 O A:ALA136 4.0 16.7 1.0 C A:ARG137 4.0 8.4 1.0 CD A:ARG139 4.1 11.9 1.0 OP1 B:A23 4.1 36.2 1.0 CA A:HIS138 4.2 3.9 1.0 N A:HIS138 4.3 12.1 1.0 CB A:ARG139 4.3 6.4 1.0 O3' B:U22 4.3 31.6 1.0 NH2 A:ARG80 4.4 9.8 1.0 C A:HIS138 4.4 11.1 1.0 OP2 B:U22 4.4 26.0 1.0 CA A:ARG139 4.4 11.6 1.0 C3' B:U22 4.6 25.5 1.0 N A:GLY140 4.7 21.5 1.0 C4' B:U22 4.7 19.4 1.0 NH1 A:ARG80 4.9 9.7 1.0 O3' B:G21 4.9 21.1 1.0 C A:ALA136 5.0 6.3 1.0 CA A:ARG137 5.0 7.6 1.0 C A:ARG139 5.0 12.9 1.0

Magnesium binding site 5 out of 5 in the Structure of Acidothermus Cellulolyticus CAS9 Ternary Complex (Post- Cleavage 1)


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 5 of Structure of Acidothermus Cellulolyticus CAS9 Ternary Complex (Post- Cleavage 1) within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg204 b:32.4 occ:1.00 OP1 B:C52 2.2 27.8 1.0 P B:C52 3.6 2.8 1.0 O3' B:G51 4.0 25.3 1.0 C5' B:C52 4.2 20.9 1.0 O5' B:C52 4.3 26.0 1.0 OP1 B:A54 4.3 31.6 1.0 OP2 B:A54 4.6 32.7 1.0 OP1 B:A53 4.8 12.4 1.0 OP2 B:C52 4.8 24.0 1.0 NH2 A:ARG78 4.8 10.7 1.0 O6 B:G72 4.9 36.8 1.0

A.Das, J.Rai, M.O.Roth, Y.Shu, M.L.Medina, M.R.Barakat, H.Li. Coupled Catalytic States and the Role of Metal Coordination in CAS9 Nat Catal V. 6 969 2023.
ISSN: ESSN 2520-1158
DOI: 10.1038/S41929-023-01031-1