Calcium in PDB 5vbj: Sulfur As A Bromine Biomolecular Halogen-Bond Acceptor

The structure of Sulfur As A Bromine Biomolecular Halogen-Bond Acceptor, PDB code: 5vbj was solved by M.C.Ford, P.S.Ho, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.98 / 1.94
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	64.165, 23.981, 37.815, 90.00, 112.32, 90.00
R / Rfree (%)	21.8 / 27.6

The structure of Sulfur As A Bromine Biomolecular Halogen-Bond Acceptor also contains other interesting chemical elements:

Bromine

(Br)

2 atoms

The binding sites of Calcium atom in the Sulfur As A Bromine Biomolecular Halogen-Bond Acceptor (pdb code 5vbj). 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 Sulfur As A Bromine Biomolecular Halogen-Bond Acceptor, PDB code: 5vbj:

Calcium binding site 1 out of 1 in the Sulfur As A Bromine Biomolecular Halogen-Bond Acceptor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Sulfur As A Bromine Biomolecular Halogen-Bond Acceptor within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca101 b:48.9 occ:1.00 O B:HOH206 2.6 39.1 1.0 O B:HOH202 2.6 35.0 1.0 O4' B:DG13 4.2 34.0 1.0 O B:HOH208 4.4 30.8 1.0 O4' B:DA14 4.6 36.6 1.0 O B:HOH207 4.6 37.0 1.0 N3 B:DG13 4.6 27.4 1.0 C5' B:DA14 4.7 31.5 1.0 C4' B:DG13 4.7 34.3 1.0 C4' B:DA14 4.8 31.2 1.0 O2 B:DC12 5.0 36.1 1.0 N2 B:DG13 5.0 28.4 1.0

M.C.Ford, M.Saxton, P.S.Ho. Sulfur As An Acceptor to Bromine in Biomolecular Halogen Bonds. J Phys Chem Lett V. 8 4246 2017.
ISSN: ESSN 1948-7185
PubMed: 28796521
DOI: 10.1021/ACS.JPCLETT.7B01725