Arsenic in PDB 5hlo: Crystal Structure of Calcium and Zinc-Bound Human S100A8 in Space Group C2221

The structure of Crystal Structure of Calcium and Zinc-Bound Human S100A8 in Space Group C2221, PDB code: 5hlo 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)	49.20 / 2.10
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	55.980, 90.030, 196.800, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 19.7

The structure of Crystal Structure of Calcium and Zinc-Bound Human S100A8 in Space Group C2221 also contains other interesting chemical elements:

Zinc	(Zn)	8 atoms
Calcium	(Ca)	8 atoms
Chlorine	(Cl)	8 atoms

The binding sites of Arsenic atom in the Crystal Structure of Calcium and Zinc-Bound Human S100A8 in Space Group C2221 (pdb code 5hlo). This binding sites where shown within 5.0 Angstroms radius around Arsenic atom.
In total 2 binding sites of Arsenic where determined in the Crystal Structure of Calcium and Zinc-Bound Human S100A8 in Space Group C2221, PDB code: 5hlo:
Jump to Arsenic binding site number: 1; 2;

Arsenic binding site 1 out of 2 in the Crystal Structure of Calcium and Zinc-Bound Human S100A8 in Space Group C2221


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 1 of Crystal Structure of Calcium and Zinc-Bound Human S100A8 in Space Group C2221 within 5.0Å range: probe atom residue distance (Å) B Occ A:As105 b:56.0 occ:0.92 AS A:CAC105 0.0 56.0 0.9 O1 A:CAC105 1.7 0.6 1.0 O2 A:CAC105 1.7 83.1 0.9 C1 A:CAC105 2.0 30.5 1.0 C2 A:CAC105 2.0 0.3 1.0 ZN A:ZN103 3.2 36.5 1.0 ZN A:ZN104 3.3 62.3 0.9 ND1 C:HIS87 3.8 51.9 1.0 NE2 A:HIS17 3.9 43.3 1.0 CL A:CL108 3.9 64.9 1.0 CD2 A:HIS27 4.0 51.4 1.0 CE1 A:HIS17 4.1 44.6 1.0 NE2 A:HIS27 4.1 58.3 1.0 CL C:CL104 4.3 33.8 1.0 O A:HOH252 4.4 65.7 1.0 CA C:HIS87 4.4 53.1 1.0 CB C:HIS87 4.5 48.8 1.0 CG C:HIS87 4.6 53.2 1.0 NE2 C:HIS91 4.6 78.0 1.0 CD2 A:HIS17 4.6 36.4 1.0 CE1 C:HIS87 4.8 58.8 1.0 ND1 A:HIS17 4.8 40.9 1.0 NE2 C:HIS83 4.9 40.4 1.0 CD2 C:HIS91 5.0 78.3 1.0

Arsenic binding site 2 out of 2 in the Crystal Structure of Calcium and Zinc-Bound Human S100A8 in Space Group C2221


Mono view


Stereo pair view

A full contact list of Arsenic with other atoms in the As binding site number 2 of Crystal Structure of Calcium and Zinc-Bound Human S100A8 in Space Group C2221 within 5.0Å range: probe atom residue distance (Å) B Occ B:As110 b:41.1 occ:0.92 AS B:CAC110 0.0 41.1 0.9 O1 B:CAC110 1.7 39.3 0.9 O2 B:CAC110 1.7 75.1 0.9 C1 B:CAC110 2.0 34.0 1.0 C2 B:CAC110 2.0 40.4 1.0 ZN B:ZN104 3.2 40.8 0.9 ZN B:ZN103 3.2 32.0 1.0 NE2 B:HIS17 3.9 33.2 1.0 ND1 D:HIS87 3.9 45.9 1.0 CE1 B:HIS17 4.0 30.1 1.0 CD2 B:HIS27 4.0 39.5 1.0 CL B:CL107 4.1 83.2 1.0 CL D:CL104 4.2 28.6 1.0 NE2 B:HIS27 4.3 43.9 1.0 NE2 D:HIS91 4.3 65.0 1.0 CA D:HIS87 4.4 42.0 1.0 CB D:HIS87 4.5 42.9 1.0 CD2 B:HIS17 4.6 30.8 1.0 CG D:HIS87 4.7 46.5 1.0 CD2 D:HIS91 4.7 64.8 1.0 ND1 B:HIS17 4.7 32.5 1.0 OG D:SER90 4.9 73.3 1.0 NE2 D:HIS83 4.9 42.6 1.0 CB D:SER90 4.9 65.8 1.0 CE1 D:HIS87 4.9 49.5 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