Chlorine in PDB 4aqi: Structure of Human S100A15 Bound to Zinc and Calcium

The structure of Structure of Human S100A15 Bound to Zinc and Calcium, PDB code: 4aqi was solved by J.I.Murray, M.L.Tonkin, A.L.Whiting, F.Peng, B.Farnell, F.Hof, M.J.Boulanger, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.15 / 1.70
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	52.030, 33.470, 64.052, 90.00, 90.81, 90.00
R / Rfree (%)	19.808 / 23.045

The structure of Structure of Human S100A15 Bound to Zinc and Calcium also contains other interesting chemical elements:

Calcium	(Ca)	1 atom
Zinc	(Zn)	2 atoms

The binding sites of Chlorine atom in the Structure of Human S100A15 Bound to Zinc and Calcium (pdb code 4aqi). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Structure of Human S100A15 Bound to Zinc and Calcium, PDB code: 4aqi:

Chlorine binding site 1 out of 1 in the Structure of Human S100A15 Bound to Zinc and Calcium


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human S100A15 Bound to Zinc and Calcium within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1100 b:35.9 occ:1.00 ZN A:ZN1098 2.1 29.3 1.0 NE2 A:HIS90 3.4 26.0 1.0 NE2 A:HIS86 3.5 27.7 1.0 CE1 A:HIS86 4.0 22.8 1.0 CE1 A:HIS90 4.0 36.9 1.0 CD2 A:HIS90 4.6 28.0 1.0 CD2 A:HIS86 4.7 27.9 1.0

J.I.Murray, M.L.Tonkin, A.L.Whiting, F.Peng, B.Farnell, J.T.Cullen, F.Hof, M.J.Boulanger. Structural Characterization of S100A15 Reveals A Novel Zinc Coordination Site Among S100 Proteins and Altered Surface Chemistry with Functional Implications For Receptor Binding. Bmc Struct.Biol. V. 12 16 2012.
ISSN: ISSN 1472-6807
PubMed: 22747601
DOI: 10.1186/1472-6807-12-16