Chlorine in PDB 1xk4: Crystal Structure of Human Calprotectin(S100A8/S100A9)

The structure of Crystal Structure of Human Calprotectin(S100A8/S100A9), PDB code: 1xk4 was solved by I.P.Korndoerfer, F.Brueckner, A.Skerra, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	48.509, 78.697, 177.411, 90.00, 94.94, 90.00
R / Rfree (%)	15.8 / 20.5

The structure of Crystal Structure of Human Calprotectin(S100A8/S100A9) also contains other interesting chemical elements:

Calcium

(Ca)

24 atoms

The binding sites of Chlorine atom in the Crystal Structure of Human Calprotectin(S100A8/S100A9) (pdb code 1xk4). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Human Calprotectin(S100A8/S100A9), PDB code: 1xk4:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Human Calprotectin(S100A8/S100A9)


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 Human Calprotectin(S100A8/S100A9) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl2004 b:75.2 occ:1.00 CZ A:TYR30 4.2 20.8 1.0 OH A:TYR30 4.3 18.9 1.0 CE2 A:TYR30 4.4 19.8 1.0 CE1 A:TYR30 4.5 19.6 1.0 CA A:GLY24 4.6 18.4 1.0 O D:ASN69 4.7 24.3 1.0 CD2 A:TYR30 4.9 19.6 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Human Calprotectin(S100A8/S100A9)


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 Human Calprotectin(S100A8/S100A9) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl2005 b:74.5 occ:1.00 CZ B:TYR30 4.8 17.6 1.0 CA B:GLY24 4.9 18.6 1.0 O B:HOH2530 4.9 34.9 1.0 CE1 B:TYR30 4.9 17.6 1.0 CE2 B:TYR30 4.9 17.3 1.0 O B:HOH2557 5.0 39.1 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Human Calprotectin(S100A8/S100A9)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Human Calprotectin(S100A8/S100A9) within 5.0Å range: probe atom residue distance (Å) B Occ F:Cl2006 b:74.8 occ:1.00 CZ F:TYR30 4.2 18.2 1.0 OH F:TYR30 4.2 17.2 1.0 CE1 F:TYR30 4.4 17.9 1.0 CE2 F:TYR30 4.5 17.9 1.0 O G:ASN69 4.5 22.8 1.0 O G:HOH3518 4.7 45.7 1.0 O F:HOH2564 4.7 45.2 1.0 CA F:GLY24 4.8 19.4 1.0 C G:ASN69 5.0 23.5 1.0 CD1 F:TYR30 5.0 16.0 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Human Calprotectin(S100A8/S100A9)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Human Calprotectin(S100A8/S100A9) within 5.0Å range: probe atom residue distance (Å) B Occ J:Cl2007 b:66.8 occ:1.00 O J:HOH2528 2.9 62.1 1.0 CZ J:TYR30 4.4 17.1 1.0 O J:HOH2544 4.4 41.9 1.0 CA J:GLY24 4.6 16.3 1.0 OH J:TYR30 4.6 18.1 1.0 CE1 J:TYR30 4.6 19.8 1.0 CE2 J:TYR30 4.6 14.9 1.0 O J:HOH2534 4.6 45.3 1.0 O K:ASN69 5.0 23.4 1.0

I.P.Korndoerfer, F.Brueckner, A.Skerra. The Crystal Structure of the Human (S100A8/S100A9)2 Heterotetramer, Calprotectin, Illustrates How Conformational Changes of Interacting Alpha-Helices Can Determine Specific Association of Two Ef-Hand Proteins J.Mol.Biol. V. 370 887 2007.
ISSN: ISSN 0022-2836
PubMed: 17553524
DOI: 10.1016/J.JMB.2007.04.065