Calcium in PDB 2esl: Human Cyclophilin C in Complex with Cyclosporin A

All present enzymatic activity of Human Cyclophilin C in Complex with Cyclosporin A:
5.2.1.8;

The structure of Human Cyclophilin C in Complex with Cyclosporin A, PDB code: 2esl was solved by J.R.Walker, T.Davis, E.M.Newman, P.J.Finerty Jr., F.Mackenzie, J.Weigelt, M.Sundstrom, C.Arrowsmith, A.Edwards, A.Bochkarev, S.Dhe-Paganon, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	36.40 / 1.90
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	72.203, 123.802, 135.250, 90.00, 90.00, 90.00
R / Rfree (%)	17.8 / 22.5

The structure of Human Cyclophilin C in Complex with Cyclosporin A also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Calcium atom in the Human Cyclophilin C in Complex with Cyclosporin A (pdb code 2esl). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Human Cyclophilin C in Complex with Cyclosporin A, PDB code: 2esl:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Human Cyclophilin C in Complex with Cyclosporin A


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Human Cyclophilin C in Complex with Cyclosporin A within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1 b:6.7 occ:1.00 OD2 C:ASP93 1.9 17.0 1.0 OD2 A:ASP93 1.9 16.1 1.0 OD2 B:ASP93 2.1 19.2 1.0 CG C:ASP93 2.7 19.8 1.0 CG A:ASP93 2.8 21.1 1.0 CG B:ASP93 2.8 19.9 1.0 OD1 B:ASP93 2.9 14.6 1.0 OD1 C:ASP93 2.9 14.9 1.0 OD1 A:ASP93 3.0 17.0 1.0 CB C:ASP93 4.1 13.8 1.0 O B:HOH2125 4.2 19.1 1.0 CB A:ASP93 4.2 16.8 1.0 O B:HOH2066 4.2 33.5 1.0 O C:HOH2099 4.2 21.0 1.0 CB B:ASP93 4.2 13.6 1.0 O A:HOH2124 4.3 18.1 1.0 CE A:LYS92 4.3 20.5 1.0 CE C:LYS92 4.3 15.0 1.0 CE B:LYS92 4.4 18.8 1.0 NZ A:LYS92 5.0 19.6 1.0

Calcium binding site 2 out of 3 in the Human Cyclophilin C in Complex with Cyclosporin A


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Human Cyclophilin C in Complex with Cyclosporin A within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca2 b:8.9 occ:1.00 OD2 D:ASP93 1.9 17.4 1.0 OD2 F:ASP93 1.9 16.4 1.0 OD2 E:ASP93 2.0 19.9 1.0 CG D:ASP93 2.7 19.6 1.0 CG F:ASP93 2.7 20.5 1.0 CG E:ASP93 2.8 20.2 1.0 OD1 F:ASP93 2.9 19.3 1.0 OD1 E:ASP93 2.9 18.9 1.0 OD1 D:ASP93 2.9 17.9 1.0 O D:HOH2060 4.0 38.0 1.0 O E:HOH2025 4.0 39.1 1.0 O F:HOH2028 4.1 33.7 1.0 CB D:ASP93 4.2 14.9 1.0 CB F:ASP93 4.2 15.2 1.0 CB E:ASP93 4.2 14.3 1.0 O D:HOH2122 4.2 17.2 1.0 O F:HOH2066 4.3 18.1 1.0 O E:HOH2050 4.3 22.4 1.0 CE D:LYS92 4.3 21.0 1.0 CE E:LYS92 4.4 21.0 1.0 CE F:LYS92 4.5 20.2 1.0 NZ D:LYS92 5.0 20.7 1.0

Calcium binding site 3 out of 3 in the Human Cyclophilin C in Complex with Cyclosporin A


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Human Cyclophilin C in Complex with Cyclosporin A within 5.0Å range: probe atom residue distance (Å) B Occ F:Ca3 b:38.0 occ:1.00 OE2 F:GLU68 2.1 47.1 1.0 OE2 F:GLU77 2.3 54.9 1.0 CD F:GLU68 3.0 44.0 1.0 OE1 F:GLU68 3.3 47.8 1.0 CD F:GLU77 3.3 54.3 1.0 OE1 F:GLU77 3.8 57.7 1.0 O F:HOH2017 4.2 45.2 1.0 CB F:ALA72 4.2 27.6 1.0 CG F:GLU68 4.4 39.6 1.0 CG F:GLU77 4.5 52.7 1.0 O F:GLU68 4.7 30.2 1.0 CA F:ALA72 4.8 29.9 1.0 CE F:LYS78 4.9 54.4 1.0

T.L.Davis, J.R.Walker, V.Campagna-Slater, P.J.Finerty, R.Paramanathan, G.Bernstein, F.Mackenzie, W.Tempel, H.Ouyang, W.H.Lee, E.Z.Eisenmesser, S.Dhe-Paganon. Structural and Biochemical Characterization of the Human Cyclophilin Family of Peptidyl-Prolyl Isomerases. Plos Biol. V. 8 00439 2010.
ISSN: ESSN 1545-7885
PubMed: 20676357
DOI: 10.1371/JOURNAL.PBIO.1000439