Calcium in PDB 2y31: Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr

The structure of Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr, PDB code: 2y31 was solved by T.B.K.Le, C.E.M.Stevenson, H.-P.Fiedler, A.Maxwell, D.M.Lawson, M.J.Buttner, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	74.97 / 2.30
Space group	P 65 2 2
Cell size a, b, c (Å), α, β, γ (°)	86.570, 86.570, 349.861, 90.00, 90.00, 120.00
R / Rfree (%)	19.8 / 24.6

The structure of Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr also contains other interesting chemical elements:

Chlorine

(Cl)

8 atoms

The binding sites of Calcium atom in the Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr (pdb code 2y31). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total only one binding site of Calcium was determined in the Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr, PDB code: 2y31:

Calcium binding site 1 out of 1 in the Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Simocyclinone C4 Bound Form of Tetr-Like Repressor Simr within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1247 b:24.2 occ:1.00 O B:HOH2040 2.3 31.8 1.0 OD2 B:ASP235 2.4 21.8 1.0 O B:HOH2041 2.6 17.4 1.0 OD1 B:ASP235 2.8 17.1 1.0 CG B:ASP235 2.9 17.4 1.0 NH2 B:ARG97 3.7 20.4 0.5 CB B:ASP235 4.4 14.6 1.0 NH1 B:ARG97 4.5 13.4 0.5 O B:GLU231 4.6 12.3 1.0 CZ B:ARG97 4.8 20.6 0.5 NH2 A:ARG243 4.8 29.5 1.0 OE1 B:GLU231 4.9 32.4 1.0 O A:HOH2164 4.9 22.4 1.0

T.B.K.Le, C.E.M.Stevenson, H.-P.Fiedler, A.Maxwell, D.M.Lawson, M.J.Buttner. Structures of the Tetr-Like Simocyclinone Efflux Pump Repressor, Simr, and the Mechanism of Ligand-Mediated Derepression. J.Mol.Biol. V. 408 40 2011.
ISSN: ISSN 0022-2836
PubMed: 21354180
DOI: 10.1016/J.JMB.2011.02.035