Calcium in PDB 4cpi: Streptavidin A86D Mutant with Love-Hate Ligand 4

The structure of Streptavidin A86D Mutant with Love-Hate Ligand 4, PDB code: 4cpi was solved by M.Fairhead, D.Shen, L.K.M.Chan, E.D.Lowe, T.J.Donohoe, M.Howarth, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.450 / 1.54
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	81.260, 81.250, 90.690, 90.00, 103.84, 90.00
R / Rfree (%)	15.71 / 18.15

The binding sites of Calcium atom in the Streptavidin A86D Mutant with Love-Hate Ligand 4 (pdb code 4cpi). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Streptavidin A86D Mutant with Love-Hate Ligand 4, PDB code: 4cpi:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Streptavidin A86D Mutant with Love-Hate Ligand 4


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Streptavidin A86D Mutant with Love-Hate Ligand 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1138 b:26.0 occ:1.00 O4 A:PEG1137 2.3 14.6 0.5 O1 A:PEG1136 2.4 19.1 0.5 O4 A:PEG1136 2.4 21.7 0.5 O1 A:PEG1137 2.4 21.5 0.5 O4 A:PEG1137 2.4 23.2 0.5 O2 A:PEG1137 2.5 26.1 0.5 O2 A:PEG1136 2.6 28.2 0.5 O1 A:PEG1136 2.7 16.3 0.5 O2 A:PEG1137 2.7 26.6 0.5 O2 A:PEG1136 2.7 27.8 0.5 C4 A:PEG1136 3.1 25.6 0.5 C1 A:PEG1137 3.1 26.3 0.5 C4 A:PEG1136 3.2 24.8 0.5 C2 A:PEG1137 3.2 27.3 0.5 C1 A:PEG1136 3.2 19.5 0.5 C4 A:PEG1137 3.2 16.9 0.5 C2 A:PEG1137 3.3 27.3 0.5 C4 A:PEG1137 3.3 20.3 0.5 C3 A:PEG1136 3.4 27.6 0.5 C1 A:PEG1137 3.4 26.2 0.5 C3 A:PEG1137 3.4 23.5 0.5 C3 A:PEG1136 3.4 27.8 0.5 C1 A:PEG1136 3.4 18.4 0.5 C3 A:PEG1137 3.4 20.4 0.5 C2 A:PEG1136 3.5 23.1 0.5 C2 A:PEG1136 3.6 22.4 0.5 OD2 A:ASP86 4.4 36.0 1.0 OD1 A:ASP86 4.4 29.0 1.0 O1 A:PEG1137 4.4 24.1 0.5 O4 A:PEG1136 4.5 22.6 0.5 CG A:ASP86 4.8 32.0 1.0

Calcium binding site 2 out of 2 in the Streptavidin A86D Mutant with Love-Hate Ligand 4


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Streptavidin A86D Mutant with Love-Hate Ligand 4 within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca1139 b:26.7 occ:1.00 O1 D:PEG1138 2.3 24.2 0.6 O4 D:PEG1138 2.3 19.6 0.6 O4 D:PEG1137 2.3 19.8 0.4 O1 D:PEG1137 2.4 26.1 0.6 O4 D:PEG1137 2.5 17.9 0.6 O4 D:PEG1138 2.5 16.1 0.4 O2 D:PEG1138 2.6 23.6 0.6 O2 D:PEG1137 2.7 26.9 0.6 C2 D:PEG1138 2.8 26.7 0.4 C2 D:PEG1137 2.8 29.8 0.4 C1 D:PEG1138 2.9 25.6 0.4 C1 D:PEG1137 2.9 30.0 0.4 C4 D:PEG1138 3.2 20.2 0.6 C2 D:PEG1137 3.3 29.8 0.6 C1 D:PEG1138 3.3 26.2 0.6 C2 D:PEG1138 3.3 26.1 0.6 C1 D:PEG1137 3.3 30.3 0.6 C4 D:PEG1137 3.3 19.3 0.6 C4 D:PEG1138 3.4 18.8 0.4 O2 D:PEG1138 3.4 27.8 0.4 C3 D:PEG1138 3.4 22.5 0.6 O2 D:PEG1137 3.4 28.0 0.4 C3 D:PEG1137 3.4 22.5 0.6 C4 D:PEG1137 3.5 20.8 0.4 C3 D:PEG1138 3.6 19.5 0.4 C3 D:PEG1137 3.7 24.6 0.4 O1 D:PEG1138 4.3 24.0 0.4 OD2 D:ASP86 4.3 30.0 1.0 O1 D:PEG1137 4.3 29.6 0.4 OD1 D:ASP86 4.4 26.6 1.0 CG D:ASP86 4.8 29.3 1.0

M.Fairhead, D.Shen, L.K.M.Chan, E.D.Lowe, T.J.Donohoe, M.Howarth. Love-Hate Ligands For High Resolution Analysis of Strain in Ultra-Stable Protein/Small Molecule Interaction. Bioorg.Med.Chem. V. 22 5476 2014.
ISSN: ISSN 0968-0896
PubMed: 25128469
DOI: 10.1016/J.BMC.2014.07.029