Calcium in PDB 5kr5: Directed Evolution of Transaminases By Ancestral Reconstruction. Using Old Proteins For New Chemistries

All present enzymatic activity of Directed Evolution of Transaminases By Ancestral Reconstruction. Using Old Proteins For New Chemistries:
2.6.1.18;

The structure of Directed Evolution of Transaminases By Ancestral Reconstruction. Using Old Proteins For New Chemistries, PDB code: 5kr5 was solved by M.Wilding, J.Newman, T.S.Peat, C.Scott, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.60 / 2.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	98.451, 102.538, 199.781, 90.00, 90.00, 90.00
R / Rfree (%)	20.4 / 24

The binding sites of Calcium atom in the Directed Evolution of Transaminases By Ancestral Reconstruction. Using Old Proteins For New Chemistries (pdb code 5kr5). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Directed Evolution of Transaminases By Ancestral Reconstruction. Using Old Proteins For New Chemistries, PDB code: 5kr5:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Directed Evolution of Transaminases By Ancestral Reconstruction. Using Old Proteins For New Chemistries


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Directed Evolution of Transaminases By Ancestral Reconstruction. Using Old Proteins For New Chemistries within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca502 b:28.0 occ:1.00 OD2 A:ASP414 2.0 33.5 1.0 OE1 A:GLU449 2.2 35.0 1.0 O A:HOH784 2.3 27.8 1.0 O A:HOH776 2.4 36.3 1.0 CG A:ASP414 2.8 33.3 1.0 OD1 A:ASP414 2.9 35.7 1.0 CD A:GLU449 3.3 35.6 1.0 O A:HOH798 3.4 34.0 1.0 OE2 A:GLU449 3.8 36.2 1.0 CB A:ASP414 4.2 32.6 1.0 CG1 A:ILE446 4.3 26.8 1.0 CG A:GLU449 4.6 34.5 1.0 CB A:GLU449 4.7 33.2 1.0 CA A:ILE446 4.9 26.8 1.0 O A:HOH774 4.9 34.1 1.0 CG2 A:ILE446 4.9 27.2 1.0 CB A:ILE446 5.0 27.4 1.0

Calcium binding site 2 out of 3 in the Directed Evolution of Transaminases By Ancestral Reconstruction. Using Old Proteins For New Chemistries


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Directed Evolution of Transaminases By Ancestral Reconstruction. Using Old Proteins For New Chemistries within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca503 b:30.9 occ:1.00 OD2 A:ASP72 2.1 28.0 1.0 OE2 A:GLU68 2.3 34.6 1.0 O A:HOH789 2.9 29.1 1.0 CG A:ASP72 3.2 26.2 1.0 CD A:GLU68 3.3 36.2 1.0 OD1 A:ASP72 3.6 26.3 1.0 CG A:GLU68 3.6 32.9 1.0 CB A:GLU68 4.2 30.5 1.0 O A:GLU68 4.3 28.8 1.0 C A:GLU68 4.4 26.7 1.0 CB A:ASP72 4.4 25.1 1.0 OE1 A:GLU68 4.5 37.6 1.0 N A:GLU69 4.6 24.9 1.0 CA A:GLU69 4.8 23.3 1.0 CA A:GLU68 5.0 27.7 1.0

Calcium binding site 3 out of 3 in the Directed Evolution of Transaminases By Ancestral Reconstruction. Using Old Proteins For New Chemistries


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Directed Evolution of Transaminases By Ancestral Reconstruction. Using Old Proteins For New Chemistries within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca502 b:52.5 occ:1.00 OE1 B:GLU453 2.7 76.9 1.0 OD1 B:ASP414 2.7 58.7 1.0 OD2 B:ASP414 2.8 59.4 1.0 CG B:ASP414 3.1 56.5 1.0 CD B:GLU453 3.7 77.9 1.0 OE2 B:GLU453 4.1 85.4 1.0 OE1 B:GLU449 4.6 59.4 1.0 O B:ALA410 4.6 38.5 1.0 CB B:ASP414 4.6 51.8 1.0

M.Wilding, T.S.Peat, S.Kalyaanamoorthy, J.Newman, C.Scott, L.S.Jermiin. Reverse Engineering: Transaminase Biocatalyst Development Using Ancestral Sequence Reconstruction Green Chemistry V. 19 5375 2017.
DOI: 10.1039/C7GC02343J