Calcium in PDB 3aua: Crystal Structure of the Quaternary Complex-2 of An Isomerase

The structure of Crystal Structure of the Quaternary Complex-2 of An Isomerase, PDB code: 3aua was solved by T.Umeda, N.Tanaka, Y.Kusakabe, M.Nakanishi, Y.Kitade, K.T.Nakamura, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.15
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	51.011, 77.606, 111.736, 90.00, 90.63, 90.00
R / Rfree (%)	17.2 / 22

The structure of Crystal Structure of the Quaternary Complex-2 of An Isomerase also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Calcium atom in the Crystal Structure of the Quaternary Complex-2 of An Isomerase (pdb code 3aua). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Crystal Structure of the Quaternary Complex-2 of An Isomerase, PDB code: 3aua:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Crystal Structure of the Quaternary Complex-2 of An Isomerase


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of the Quaternary Complex-2 of An Isomerase within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca489 b:29.7 occ:1.00 O B:SER139 2.3 28.3 1.0 O B:HOH1049 2.3 20.8 1.0 O B:HOH855 2.3 35.4 1.0 OE2 B:GLU143 2.5 35.1 1.0 OE1 B:GLU143 2.6 35.4 1.0 CD B:GLU143 2.9 35.3 1.0 C B:SER139 3.5 28.4 1.0 CA B:VAL140 4.3 30.3 1.0 N B:VAL140 4.3 29.4 1.0 CG B:GLU143 4.4 35.6 1.0 CA B:SER139 4.5 27.8 1.0 CB B:SER139 4.7 27.4 1.0

Calcium binding site 2 out of 2 in the Crystal Structure of the Quaternary Complex-2 of An Isomerase


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of the Quaternary Complex-2 of An Isomerase within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca490 b:21.3 occ:1.00 O B:LEU241 2.3 20.2 1.0 O B:HOH761 2.4 19.7 1.0 O B:GLN239 2.4 17.7 1.0 O A:HOH871 2.4 18.6 1.0 OD1 A:ASP242 2.4 24.2 1.0 O B:HOH811 2.5 19.9 1.0 O B:HOH770 2.6 21.9 1.0 CG A:ASP242 3.3 23.6 1.0 C B:GLN239 3.4 18.1 1.0 C B:LEU241 3.5 19.9 1.0 OD2 A:ASP242 3.6 25.0 1.0 N B:LEU241 4.1 19.1 1.0 C B:CYS240 4.1 18.5 1.0 CA B:GLN239 4.2 18.1 1.0 N B:CYS240 4.3 17.9 1.0 N B:ASP242 4.4 20.2 1.0 O B:CYS240 4.4 18.3 1.0 CA B:ASP242 4.4 20.3 1.0 O B:PHE238 4.4 17.8 1.0 CA B:LEU241 4.5 19.8 1.0 O B:HOH784 4.5 24.2 1.0 N B:ASN243 4.5 20.5 1.0 CA B:CYS240 4.5 18.3 1.0 OD1 B:ASN243 4.6 19.4 1.0 O A:CYS240 4.6 19.8 1.0 CD1 A:ILE352 4.6 18.9 1.0 CB A:ASP242 4.7 22.1 1.0 CG B:ASN243 4.7 19.1 1.0 OH B:TYR366 4.7 21.1 1.0 ND2 B:ASN243 4.8 17.9 1.0 N A:ASP242 4.8 21.2 1.0 CA A:ASP242 4.8 21.4 1.0 C B:ASP242 4.9 20.5 1.0 NH2 B:ARG373 4.9 22.6 1.0 C A:LEU241 5.0 20.8 1.0 O A:LEU241 5.0 21.1 1.0

T.Umeda, N.Tanaka, Y.Kusakabe, M.Nakanishi, Y.Kitade, K.T.Nakamura. Molecular Basis of Fosmidomycin'S Action on the Human Malaria Parasite Plasmodium Falciparum Sci Rep V. 1 9 2011.
ISSN: ESSN 2045-2322
PubMed: 22355528
DOI: 10.1038/SREP00009