Calcium in PDB 7quv: Crystal Structure of Human Calprotectin (S100A8/S100A9) in Complex with Peptide 3

The structure of Crystal Structure of Human Calprotectin (S100A8/S100A9) in Complex with Peptide 3, PDB code: 7quv was solved by C.Diaz-Perlas, C.Heinis, F.Pojer, K.Lau, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	43.98 / 1.85
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	50.789, 50.789, 148.752, 90, 90, 120
R / Rfree (%)	22.1 / 27.5

The structure of Crystal Structure of Human Calprotectin (S100A8/S100A9) in Complex with Peptide 3 also contains other interesting chemical elements:

Sodium	(Na)	1 atom
Nickel	(Ni)	1 atom
Potassium	(K)	1 atom

The binding sites of Calcium atom in the Crystal Structure of Human Calprotectin (S100A8/S100A9) in Complex with Peptide 3 (pdb code 7quv). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 3 binding sites of Calcium where determined in the Crystal Structure of Human Calprotectin (S100A8/S100A9) in Complex with Peptide 3, PDB code: 7quv:
Jump to Calcium binding site number: 1; 2; 3;

Calcium binding site 1 out of 3 in the Crystal Structure of Human Calprotectin (S100A8/S100A9) in Complex with Peptide 3


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Crystal Structure of Human Calprotectin (S100A8/S100A9) in Complex with Peptide 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca201 b:28.9 occ:1.00 OD1 B:ASP69 2.2 28.2 1.0 O B:GLN75 2.3 30.6 1.0 OD1 B:ASN71 2.4 26.8 1.0 OD1 B:ASP73 2.4 28.3 1.0 OE2 B:GLU80 2.5 28.0 1.0 OE1 B:GLU80 2.5 30.8 1.0 O B:HOH335 2.5 25.2 1.0 CD B:GLU80 2.8 32.3 1.0 CG B:ASP73 3.3 27.4 1.0 CG B:ASN71 3.4 32.6 1.0 CG B:ASP69 3.4 29.3 1.0 C B:GLN75 3.5 29.6 1.0 OD2 B:ASP73 3.7 31.8 1.0 ND2 B:ASN71 4.0 26.8 1.0 CA B:ASP69 4.2 30.3 1.0 O B:HOH302 4.2 31.4 1.0 N B:GLN75 4.2 30.3 1.0 N B:ASP73 4.2 34.3 1.0 CB B:ASP69 4.2 30.0 1.0 OD2 B:ASP69 4.3 33.9 1.0 N B:ASN71 4.3 33.3 1.0 CG B:GLU80 4.3 24.9 1.0 C B:ASP69 4.4 28.3 1.0 CG B:GLN75 4.4 28.0 1.0 N B:SER77 4.4 26.9 1.0 CA B:LEU76 4.4 27.4 1.0 N B:LEU76 4.4 31.1 1.0 CA B:GLN75 4.5 32.2 1.0 CB B:ASP73 4.5 26.8 1.0 O C:HOH204 4.5 28.0 1.0 N B:ALA72 4.6 29.8 1.0 CB B:ASN71 4.6 35.4 1.0 N B:THR70 4.6 32.1 1.0 CA B:ASP73 4.7 34.6 1.0 N B:LYS74 4.7 32.1 1.0 CA B:ASN71 4.8 35.7 1.0 C B:ASP73 4.8 36.8 1.0 O B:ASP69 4.8 26.4 1.0 C B:ASN71 4.8 30.6 1.0 C B:LEU76 4.9 27.5 1.0

Calcium binding site 2 out of 3 in the Crystal Structure of Human Calprotectin (S100A8/S100A9) in Complex with Peptide 3


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Crystal Structure of Human Calprotectin (S100A8/S100A9) in Complex with Peptide 3 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca202 b:28.0 occ:1.00 O B:HIS30 2.2 30.3 1.0 O B:SER25 2.3 24.8 1.0 O B:THR33 2.4 26.0 1.0 O B:LEU28 2.4 29.2 1.0 OE2 B:GLU38 2.5 37.1 1.0 OE1 B:GLU38 2.5 37.5 1.0 CD B:GLU38 2.8 33.1 1.0 C B:SER25 3.4 26.8 1.0 C B:HIS30 3.4 24.6 1.0 C B:THR33 3.6 33.1 1.0 C B:LEU28 3.6 41.4 1.0 CA B:SER25 3.9 30.6 1.0 N B:HIS30 4.0 30.0 1.0 N B:LEU28 4.1 30.6 1.0 C B:GLY29 4.2 35.5 1.0 OG1 B:THR33 4.2 35.4 1.0 CA B:HIS30 4.3 31.4 1.0 N B:PRO31 4.3 24.1 1.0 CA B:PRO31 4.4 30.2 1.0 CG B:GLU38 4.4 26.8 1.0 N B:THR33 4.4 27.4 1.0 CA B:LEU28 4.4 30.1 1.0 N B:LEU34 4.4 24.6 1.0 N B:ASN35 4.5 29.9 1.0 ND2 B:ASN35 4.5 37.7 1.0 CA B:LEU34 4.5 29.4 1.0 O B:TYR24 4.5 29.6 1.0 N B:VAL26 4.5 26.6 1.0 CA B:THR33 4.5 28.3 1.0 N B:GLY29 4.5 31.5 1.0 O B:GLY29 4.6 29.6 1.0 CA B:GLY29 4.6 32.9 1.0 CB B:SER25 4.6 27.4 1.0 C B:PRO31 4.6 26.1 1.0 N B:LYS27 4.7 33.7 1.0 C B:LEU34 4.9 36.1 1.0 C B:VAL26 4.9 31.1 1.0 O B:PRO31 4.9 24.9 1.0 CB B:HIS30 4.9 30.1 1.0 CA B:VAL26 4.9 34.0 1.0 CG B:ASN35 4.9 37.7 1.0

Calcium binding site 3 out of 3 in the Crystal Structure of Human Calprotectin (S100A8/S100A9) in Complex with Peptide 3


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Crystal Structure of Human Calprotectin (S100A8/S100A9) in Complex with Peptide 3 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca101 b:24.7 occ:1.00 OD1 A:ASP61 2.1 24.6 1.0 O A:ALA67 2.2 22.6 1.0 O A:HOH203 2.2 22.1 1.0 OD1 A:ASN63 2.3 30.3 1.0 OE1 A:GLU72 2.4 26.9 1.0 OD1 A:ASP65 2.5 22.1 1.0 OE2 A:GLU72 2.5 23.1 1.0 CD A:GLU72 2.8 24.5 1.0 CG A:ASP65 3.2 28.1 1.0 CG A:ASP61 3.3 30.9 1.0 CG A:ASN63 3.4 27.1 1.0 OD2 A:ASP65 3.4 28.6 1.0 C A:ALA67 3.4 27.6 1.0 ND2 A:ASN63 3.8 29.1 1.0 CA A:ASP61 4.1 28.2 1.0 CB A:ASP61 4.2 25.6 1.0 OD2 A:ASP61 4.2 26.9 1.0 N A:ALA67 4.2 28.4 1.0 N A:VAL68 4.3 31.8 1.0 CG A:GLU72 4.3 20.3 1.0 CA A:ALA67 4.3 27.5 1.0 N A:ASP65 4.4 33.4 1.0 CA A:VAL68 4.4 24.4 1.0 CB A:ASP65 4.5 25.9 1.0 N A:ASN69 4.5 21.6 1.0 N A:ASN63 4.5 25.0 1.0 C A:ASP61 4.5 25.9 1.0 N A:ILE62 4.6 25.8 1.0 CB A:ASN63 4.7 22.4 1.0 CB A:ALA67 4.8 28.1 1.0 N A:THR64 4.8 31.9 1.0 CA A:ASP65 4.9 30.1 1.0 C A:VAL68 4.9 22.4 1.0 CA A:ASN63 5.0 26.1 1.0

C.Diaz-Perlas, C.Heinis, F.Pojer, K.Lau. Crystal Structure of Human Calprotectin (S100A8/S100A9) in Complex with Peptide 3 To Be Published.