Calcium in PDB 1e8a: The Three-Dimensional Structure of Human S100A12

The structure of The Three-Dimensional Structure of Human S100A12, PDB code: 1e8a was solved by O.V.Moroz, A.A.Antson, G.N.Murshudov, N.J.Maitland, G.G.Dodson, K.S.Wilson, I.Skibshoj, E.M.Lukanidin, I.B.Bronstein, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 1.95
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	99.600, 99.600, 64.200, 90.00, 90.00, 120.00
R / Rfree (%)	18 / 22

The binding sites of Calcium atom in the The Three-Dimensional Structure of Human S100A12 (pdb code 1e8a). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the The Three-Dimensional Structure of Human S100A12, PDB code: 1e8a:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the The Three-Dimensional Structure of Human S100A12


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of The Three-Dimensional Structure of Human S100A12 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1089 b:18.2 occ:1.00 O A:SER18 2.3 16.9 1.0 O A:HOH2087 2.4 25.3 1.0 O A:LYS21 2.4 20.7 1.0 O A:THR26 2.4 19.3 1.0 OE1 A:GLU31 2.4 20.3 1.0 O A:HIS23 2.4 20.5 1.0 OE2 A:GLU31 2.6 20.2 1.0 CD A:GLU31 2.8 19.1 1.0 C A:SER18 3.4 17.2 1.0 C A:LYS21 3.6 21.0 1.0 C A:THR26 3.6 19.7 1.0 C A:HIS23 3.6 21.2 1.0 CA A:SER18 3.9 17.3 1.0 N A:LYS21 4.1 20.2 1.0 N A:HIS23 4.1 21.3 1.0 C A:GLY22 4.1 21.6 1.0 CG A:GLU31 4.3 19.7 1.0 N A:SER28 4.4 19.9 1.0 CA A:LEU27 4.4 19.7 1.0 CA A:HIS23 4.4 22.1 1.0 N A:LEU27 4.4 19.8 1.0 O A:GLY22 4.4 22.3 1.0 CA A:LYS21 4.4 21.0 1.0 CB A:SER18 4.5 17.5 1.0 N A:VAL19 4.5 16.9 1.0 N A:THR26 4.5 20.3 1.0 N A:GLY22 4.5 21.4 1.0 CA A:GLY22 4.6 21.6 1.0 N A:PHE24 4.6 21.1 1.0 CA A:THR26 4.6 19.8 1.0 OG1 A:THR26 4.7 20.1 1.0 OE1 A:GLN67 4.7 21.7 1.0 N A:ARG20 4.7 19.3 1.0 O A:TYR17 4.7 16.9 1.0 CA A:PHE24 4.8 21.6 1.0 C A:VAL19 4.8 18.0 1.0 C A:LEU27 4.8 19.8 1.0 CA A:VAL19 4.8 17.7 1.0 C A:PHE24 4.9 21.6 1.0 CB A:HIS23 5.0 22.3 1.0

Calcium binding site 2 out of 4 in the The Three-Dimensional Structure of Human S100A12


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of The Three-Dimensional Structure of Human S100A12 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca1090 b:19.8 occ:1.00 O A:HOH2084 2.3 29.6 1.0 OD1 A:ASN63 2.3 18.6 1.0 O A:GLN67 2.3 20.3 1.0 OD1 A:ASP61 2.4 19.3 1.0 OD1 A:ASP65 2.4 18.2 1.0 OE1 A:GLU72 2.5 21.3 1.0 OE2 A:GLU72 2.6 19.9 1.0 CD A:GLU72 2.9 20.2 1.0 CG A:ASP65 3.3 20.3 1.0 CG A:ASN63 3.5 19.4 1.0 CG A:ASP61 3.5 19.3 1.0 C A:GLN67 3.6 20.3 1.0 OD2 A:ASP65 3.6 21.1 1.0 ND2 A:ASN63 4.1 22.8 1.0 CA A:ASP61 4.1 18.7 1.0 N A:ASP65 4.2 19.7 1.0 N A:GLN67 4.2 20.5 1.0 OD2 A:ASP61 4.3 18.3 1.0 CB A:ASP61 4.3 18.7 1.0 N A:ASN63 4.3 18.7 1.0 CG A:GLU72 4.4 20.2 1.0 CA A:GLN67 4.4 20.7 1.0 CB A:ASP65 4.4 20.2 1.0 C A:ASP61 4.4 18.4 1.0 N A:VAL68 4.5 20.2 1.0 CA A:VAL68 4.5 20.2 1.0 N A:GLN64 4.6 19.1 1.0 N A:ASP69 4.6 21.1 1.0 N A:ALA62 4.6 18.6 1.0 CB A:ASN63 4.6 19.2 1.0 CB A:GLN67 4.6 21.0 1.0 O A:HOH2092 4.7 33.2 1.0 CA A:ASP65 4.7 20.4 1.0 OD2 A:ASP69 4.7 26.7 1.0 CA A:ASN63 4.8 18.9 1.0 C A:ASN63 4.8 19.0 1.0 N A:GLU66 4.9 20.8 1.0 C A:ASP65 4.9 20.5 1.0 O A:ASP61 5.0 17.8 1.0

Calcium binding site 3 out of 4 in the The Three-Dimensional Structure of Human S100A12


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of The Three-Dimensional Structure of Human S100A12 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1089 b:19.8 occ:1.00 O B:SER18 2.3 19.3 1.0 O B:LYS21 2.3 20.2 1.0 O B:HIS23 2.4 19.4 1.0 O B:THR26 2.5 18.1 1.0 OE1 B:GLU31 2.5 22.0 1.0 O B:HOH2064 2.6 30.3 1.0 OE2 B:GLU31 2.6 19.7 1.0 CD B:GLU31 2.9 20.4 1.0 C B:SER18 3.4 19.0 1.0 C B:LYS21 3.6 21.1 1.0 C B:HIS23 3.6 20.0 1.0 C B:THR26 3.7 19.0 1.0 CA B:SER18 3.8 18.1 1.0 N B:HIS23 4.1 20.0 1.0 C B:GLY22 4.2 20.2 1.0 N B:LYS21 4.2 21.7 1.0 CB B:SER18 4.3 17.6 1.0 O B:GLY22 4.4 20.3 1.0 CG B:GLU31 4.4 20.2 1.0 CA B:LYS21 4.4 21.6 1.0 CA B:HIS23 4.4 19.7 1.0 CA B:LEU27 4.4 18.4 1.0 N B:THR26 4.5 19.1 1.0 N B:LEU27 4.5 18.9 1.0 N B:VAL19 4.5 19.9 1.0 N B:GLY22 4.5 20.4 1.0 N B:PHE24 4.5 19.8 1.0 N B:SER28 4.5 18.0 1.0 CA B:GLY22 4.6 20.4 1.0 CA B:PHE24 4.6 19.9 1.0 OG1 B:THR26 4.7 20.6 1.0 CA B:THR26 4.7 19.5 1.0 C B:PHE24 4.7 19.9 1.0 N B:ARG20 4.8 20.6 1.0 OE1 B:GLN67 4.8 21.7 1.0 CA B:VAL19 4.9 20.8 1.0 C B:VAL19 4.9 20.7 1.0 C B:LEU27 4.9 18.2 1.0 CB B:HIS23 4.9 19.5 1.0 CB B:LYS21 5.0 22.1 1.0

Calcium binding site 4 out of 4 in the The Three-Dimensional Structure of Human S100A12


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of The Three-Dimensional Structure of Human S100A12 within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca1090 b:19.5 occ:1.00 OD1 B:ASP61 2.3 20.0 1.0 O B:GLN67 2.3 20.6 1.0 O B:HOH2061 2.3 38.4 1.0 OD1 B:ASP65 2.4 22.6 1.0 ND2 B:ASN63 2.4 24.0 1.0 OE2 B:GLU72 2.5 21.4 1.0 OE1 B:GLU72 2.5 22.1 1.0 CD B:GLU72 2.8 22.4 1.0 CG B:ASP65 3.4 23.9 1.0 CG B:ASP61 3.4 21.1 1.0 CG B:ASN63 3.4 24.1 1.0 C B:GLN67 3.5 21.6 1.0 OD2 B:ASP65 3.7 25.0 1.0 OD1 B:ASN63 3.8 23.9 1.0 CA B:ASP61 4.1 22.2 1.0 N B:ASP65 4.2 24.1 1.0 N B:GLN67 4.2 22.5 1.0 CB B:ASP61 4.2 22.2 1.0 OD2 B:ASP61 4.2 19.4 1.0 N B:ASN63 4.3 24.1 1.0 CG B:GLU72 4.3 22.4 1.0 CA B:GLN67 4.4 22.0 1.0 N B:VAL68 4.4 21.7 1.0 C B:ASP61 4.4 22.8 1.0 CA B:VAL68 4.4 21.7 1.0 CB B:ASP65 4.5 24.0 1.0 OD2 B:ASP69 4.5 22.6 1.0 N B:ASP69 4.6 21.9 1.0 N B:ALA62 4.6 23.3 1.0 CB B:ASN63 4.6 24.3 1.0 CB B:GLN67 4.7 21.9 1.0 N B:GLN64 4.7 24.6 1.0 O B:HOH2072 4.7 37.7 1.0 CA B:ASP65 4.8 23.9 1.0 CA B:ASN63 4.8 24.2 1.0 N B:GLU66 4.8 23.6 1.0 C B:ASN63 4.9 24.4 1.0 C B:ASP65 5.0 23.8 1.0 CG B:ASP69 5.0 21.9 1.0

O.V.Moroz, A.A.Antson, G.N.Murshudov, N.J.Maitland, G.G.Dodson, K.S.Wilson, I.Skibshoj, E.M.Lukanidin, I.B.Bronstein. The Three-Dimensional Structure of Human S100A12 Acta Crystallogr.,Sect.D V. 57 20 2001.
ISSN: ISSN 0907-4449
PubMed: 11134923
DOI: 10.1107/S090744490001458X