Calcium in PDB 6uw0: Engineered Variant of I-Onui Meganuclease with Improved Thermostability and Fully Altered Specificity Targeting Cholera Toxin A Subunit

The structure of Engineered Variant of I-Onui Meganuclease with Improved Thermostability and Fully Altered Specificity Targeting Cholera Toxin A Subunit, PDB code: 6uw0 was solved by R.Werther, B.L.Stoddard, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.99 / 2.72
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	75.246, 79.679, 168.941, 90.00, 90.00, 90.00
R / Rfree (%)	22.3 / 28.1

The binding sites of Calcium atom in the Engineered Variant of I-Onui Meganuclease with Improved Thermostability and Fully Altered Specificity Targeting Cholera Toxin A Subunit (pdb code 6uw0). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 5 binding sites of Calcium where determined in the Engineered Variant of I-Onui Meganuclease with Improved Thermostability and Fully Altered Specificity Targeting Cholera Toxin A Subunit, PDB code: 6uw0:
Jump to Calcium binding site number: 1; 2; 3; 4; 5;

Calcium binding site 1 out of 5 in the Engineered Variant of I-Onui Meganuclease with Improved Thermostability and Fully Altered Specificity Targeting Cholera Toxin A Subunit


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Engineered Variant of I-Onui Meganuclease with Improved Thermostability and Fully Altered Specificity Targeting Cholera Toxin A Subunit within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca401 b:48.5 occ:1.00 OP2 F:DG16 2.2 49.6 1.0 OE1 A:GLU178 2.3 48.6 1.0 O A:ALA21 2.4 41.0 1.0 OP1 E:DC14 2.4 47.7 1.0 O A:HOH501 2.6 47.1 1.0 O A:HOH503 2.9 40.9 1.0 P F:DG16 3.3 48.6 1.0 CD A:GLU178 3.4 49.2 1.0 C A:ALA21 3.4 42.0 1.0 C5' F:DG16 3.6 45.7 1.0 P E:DC14 3.7 48.9 1.0 O5' F:DG16 3.7 47.0 1.0 OP1 F:DG16 3.8 49.6 1.0 O F:HOH201 3.8 46.8 1.0 OE2 A:GLU178 3.8 49.0 1.0 CA A:ALA21 4.0 43.4 1.0 O3' E:DT13 4.1 54.6 1.0 C5' E:DC14 4.1 50.4 1.0 C4' E:DC14 4.4 51.7 1.0 OE1 A:GLN204 4.5 49.5 1.0 O5' E:DC14 4.5 52.2 1.0 O A:ASP20 4.5 38.8 1.0 C4' F:DG16 4.5 45.3 1.0 NE2 A:GLN204 4.5 48.4 1.0 OE2 A:GLU22 4.5 48.0 1.0 N A:GLU22 4.6 42.5 1.0 O3' F:DT15 4.6 48.7 1.0 CG A:GLU178 4.7 44.0 1.0 CD A:GLN204 4.9 50.6 1.0 CA A:GLU22 4.9 44.4 1.0 OP2 E:DC14 4.9 49.6 1.0 CB A:ALA21 4.9 44.1 1.0

Calcium binding site 2 out of 5 in the Engineered Variant of I-Onui Meganuclease with Improved Thermostability and Fully Altered Specificity Targeting Cholera Toxin A Subunit


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Engineered Variant of I-Onui Meganuclease with Improved Thermostability and Fully Altered Specificity Targeting Cholera Toxin A Subunit within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca402 b:47.7 occ:1.00 OE1 A:GLU22 2.2 47.7 1.0 OP2 E:DT15 2.3 46.7 1.0 OP1 F:DT15 2.4 48.8 1.0 O A:HOH504 2.4 44.9 1.0 O A:GLY177 2.5 48.2 1.0 CD A:GLU22 3.3 47.0 1.0 C A:GLY177 3.4 47.6 1.0 P E:DT15 3.6 52.8 1.0 CA A:GLY177 3.7 45.1 1.0 OE2 A:GLU22 3.8 48.0 1.0 P F:DT15 3.8 53.6 1.0 O F:HOH201 4.0 46.8 1.0 O A:SER176 4.2 49.6 1.0 O5' E:DT15 4.2 47.6 1.0 OP1 E:DT15 4.3 53.1 1.0 C5' E:DT15 4.3 49.6 1.0 O3' F:DA14 4.4 54.1 1.0 C5' F:DT15 4.5 49.0 1.0 CG A:GLU22 4.5 47.5 1.0 OE2 A:GLU178 4.5 49.0 1.0 N A:GLU178 4.6 46.9 1.0 C4' F:DT15 4.6 47.3 1.0 O5' F:DT15 4.7 53.5 1.0 O3' E:DC14 4.8 48.8 1.0 N A:GLY177 4.8 43.9 1.0 OP2 F:DT15 4.8 51.3 1.0 C A:SER176 4.9 47.9 1.0

Calcium binding site 3 out of 5 in the Engineered Variant of I-Onui Meganuclease with Improved Thermostability and Fully Altered Specificity Targeting Cholera Toxin A Subunit


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Engineered Variant of I-Onui Meganuclease with Improved Thermostability and Fully Altered Specificity Targeting Cholera Toxin A Subunit within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca401 b:45.0 occ:1.00 OE1 B:GLU22 2.1 47.7 1.0 O B:GLY177 2.2 49.7 1.0 OP2 C:DT15 2.4 45.7 1.0 OP1 D:DT15 2.4 45.5 1.0 O B:HOH502 2.8 47.1 1.0 C B:GLY177 3.3 46.4 1.0 CD B:GLU22 3.3 48.1 1.0 P C:DT15 3.7 52.1 1.0 CA B:GLY177 3.7 44.8 1.0 OE2 B:GLU22 3.9 50.4 1.0 P D:DT15 3.9 49.9 1.0 O B:SER176 4.2 47.4 1.0 OE1 B:GLU178 4.2 50.0 1.0 O5' C:DT15 4.3 48.1 1.0 C5' C:DT15 4.4 49.8 1.0 OP1 C:DT15 4.4 49.9 1.0 N B:GLU178 4.4 47.7 1.0 CG B:GLU22 4.4 46.5 1.0 O3' D:DA14 4.5 50.7 1.0 C5' D:DT15 4.6 49.0 1.0 CE B:LYS262 4.7 46.8 1.0 C4' D:DT15 4.7 47.9 1.0 OP2 D:DT15 4.7 49.5 1.0 O5' D:DT15 4.8 48.0 1.0 N B:GLY177 4.8 42.5 1.0 CA B:GLU178 4.8 48.9 1.0 O3' C:DC14 4.9 50.6 1.0 C B:SER176 4.9 45.6 1.0

Calcium binding site 4 out of 5 in the Engineered Variant of I-Onui Meganuclease with Improved Thermostability and Fully Altered Specificity Targeting Cholera Toxin A Subunit


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Engineered Variant of I-Onui Meganuclease with Improved Thermostability and Fully Altered Specificity Targeting Cholera Toxin A Subunit within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca402 b:50.4 occ:1.00 O B:HOH503 2.3 48.0 1.0 OP2 D:DG16 2.3 44.9 1.0 OP1 C:DC14 2.4 46.7 1.0 O B:ALA21 2.5 42.0 1.0 OE2 B:GLU178 2.9 56.8 1.0 O B:HOH504 3.0 38.1 1.0 P D:DG16 3.3 48.4 1.0 CD B:GLU178 3.5 54.1 1.0 C B:ALA21 3.6 42.9 1.0 C5' D:DG16 3.6 42.1 1.0 P C:DC14 3.7 44.9 1.0 O5' D:DG16 3.8 45.6 1.0 OP1 D:DG16 3.9 46.3 1.0 O3' C:DT13 4.0 50.0 1.0 OE1 B:GLU178 4.0 50.0 1.0 CA B:ALA21 4.2 45.7 1.0 C5' C:DC14 4.3 48.6 1.0 C4' D:DG16 4.4 40.7 1.0 CG B:GLU178 4.4 49.2 1.0 C4' C:DC14 4.5 48.6 1.0 O5' C:DC14 4.6 48.5 1.0 OE1 B:GLN204 4.6 46.8 1.0 N B:GLU22 4.7 43.8 1.0 O3' D:DT15 4.7 48.9 1.0 O B:ASP20 4.7 42.7 1.0 NE2 B:GLN204 4.8 45.7 1.0 OP2 C:DC14 4.9 45.0 1.0 OE2 B:GLU22 4.9 50.4 1.0 CA B:GLU22 5.0 45.0 1.0

Calcium binding site 5 out of 5 in the Engineered Variant of I-Onui Meganuclease with Improved Thermostability and Fully Altered Specificity Targeting Cholera Toxin A Subunit


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Engineered Variant of I-Onui Meganuclease with Improved Thermostability and Fully Altered Specificity Targeting Cholera Toxin A Subunit within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca101 b:88.8 occ:1.00 OP2 D:DC26 2.5 75.0 1.0 C2' D:DC25 3.8 69.6 1.0 P D:DC26 3.8 78.6 1.0 C6 D:DC26 3.8 62.7 1.0 O5' D:DC26 4.1 75.4 1.0 C3' D:DC25 4.2 73.8 1.0 C5 D:DC26 4.2 59.4 1.0 O3' D:DC25 4.3 75.1 1.0 C2' D:DC26 4.4 68.5 1.0 N1 D:DC26 4.9 62.9 1.0

R.Werther, B.L.Stoddard. Optimization of Protein Thermostability and Exploitation of Recognition Behavior to Engineer Altered Protein Dna-Binding Specificity To Be Published.