Chlorine in PDB 5hlv: Crystal Structure of Calcium and Zinc-Bound Human S100A8 in Space Group P212121

The structure of Crystal Structure of Calcium and Zinc-Bound Human S100A8 in Space Group P212121, PDB code: 5hlv was solved by H.Lin, G.R.Andersen, L.Yatime, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	40.26 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.930, 85.090, 197.200, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 21.7

The structure of Crystal Structure of Calcium and Zinc-Bound Human S100A8 in Space Group P212121 also contains other interesting chemical elements:

Calcium	(Ca)	16 atoms
Zinc	(Zn)	8 atoms

The binding sites of Chlorine atom in the Crystal Structure of Calcium and Zinc-Bound Human S100A8 in Space Group P212121 (pdb code 5hlv). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Calcium and Zinc-Bound Human S100A8 in Space Group P212121, PDB code: 5hlv:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Calcium and Zinc-Bound Human S100A8 in Space Group P212121


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Calcium and Zinc-Bound Human S100A8 in Space Group P212121 within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl105 b:49.5 occ:1.00 ZN F:ZN104 2.3 38.6 1.0 NE2 F:HIS87 3.0 77.7 1.0 ND1 G:HIS27 3.1 63.9 1.0 CB G:HIS27 3.3 50.8 1.0 NE2 F:HIS83 3.4 39.5 1.0 CA G:HIS27 3.5 44.4 1.0 CG G:HIS27 3.6 59.9 1.0 CE1 F:HIS83 3.7 35.9 1.0 CE1 F:HIS87 3.8 79.7 1.0 NE2 G:HIS17 3.8 35.9 1.0 CE2 G:TYR16 3.9 25.2 1.0 O G:PHE26 3.9 37.4 1.0 CD2 F:HIS87 4.0 81.7 1.0 CD2 G:HIS17 4.1 35.3 1.0 CE1 G:HIS27 4.2 69.4 1.0 N G:HIS27 4.4 40.7 1.0 CD2 G:TYR16 4.6 27.4 1.0 C G:PHE26 4.6 40.7 1.0 C G:HIS27 4.6 42.4 1.0 CD2 F:HIS83 4.7 38.4 1.0 O G:HIS27 4.8 41.7 1.0 CD2 G:HIS27 4.9 65.1 1.0 CZ G:TYR16 4.9 30.9 1.0 OG G:SER20 4.9 35.3 1.0 OH G:TYR16 4.9 30.0 1.0 CB G:PHE68 4.9 22.1 1.0 ND1 F:HIS87 5.0 77.8 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Calcium and Zinc-Bound Human S100A8 in Space Group P212121


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Calcium and Zinc-Bound Human S100A8 in Space Group P212121 within 5.0Å range: probe atom residue distance (Å) B Occ H:Cl103 b:34.5 occ:1.00 ZN B:ZN105 2.1 30.4 1.0 NE2 H:HIS83 3.3 38.0 1.0 O B:HOH213 3.4 23.6 1.0 NE2 H:HIS87 3.5 63.2 1.0 NE2 B:HIS17 3.5 34.2 1.0 ND1 B:HIS27 3.5 51.2 1.0 O B:HOH222 3.6 37.5 1.0 CE2 B:TYR16 3.7 21.4 1.0 CA B:HIS27 3.7 31.8 1.0 CE1 H:HIS83 3.7 38.3 1.0 CD2 B:HIS17 3.8 33.8 1.0 CB B:HIS27 3.8 38.5 1.0 CG B:HIS27 4.0 48.6 1.0 CE1 H:HIS87 4.0 65.8 1.0 O B:PHE26 4.3 40.1 1.0 CD2 H:HIS87 4.3 61.0 1.0 CD2 B:TYR16 4.3 22.4 1.0 O B:HIS27 4.4 32.4 1.0 C B:HIS27 4.4 29.5 1.0 CE1 B:HIS27 4.5 55.8 1.0 CD2 H:HIS83 4.5 36.8 1.0 CB B:PHE68 4.5 19.3 1.0 CE1 B:HIS17 4.7 39.4 1.0 CZ B:TYR16 4.7 23.8 1.0 N B:HIS27 4.8 33.6 1.0 OG B:SER20 4.8 21.8 1.0 OH B:TYR16 4.8 27.3 1.0 C B:PHE26 4.9 35.3 1.0 ND1 H:HIS87 5.0 63.6 1.0

H.Lin, G.R.Andersen, L.Yatime. Crystal Structure of Human S100A8 in Complex with Zinc and Calcium. Bmc Struct.Biol. V. 16 8 2016.
ISSN: ESSN 1472-6807
PubMed: 27251136
DOI: 10.1186/S12900-016-0058-4