Calcium in PDB 4pcw: Crystal Structure of the N-Terminal Domain of Human Profilaggrin at 2.2 A Resolution

The structure of Crystal Structure of the N-Terminal Domain of Human Profilaggrin at 2.2 A Resolution, PDB code: 4pcw was solved by C.G.Bunick, T.A.Steitz, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.64 / 2.20
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	40.492, 85.285, 96.901, 90.00, 90.00, 90.00
R / Rfree (%)	19.6 / 24.2

The binding sites of Calcium atom in the Crystal Structure of the N-Terminal Domain of Human Profilaggrin at 2.2 A Resolution (pdb code 4pcw). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 8 binding sites of Calcium where determined in the Crystal Structure of the N-Terminal Domain of Human Profilaggrin at 2.2 A Resolution, PDB code: 4pcw:
Jump to Calcium binding site number: 1; 2; 3; 4; 5; 6; 7; 8;

Calcium binding site 1 out of 8 in the Crystal Structure of the N-Terminal Domain of Human Profilaggrin at 2.2 A Resolution


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 the N-Terminal Domain of Human Profilaggrin at 2.2 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca101 b:31.0 occ:1.00 O A:LYS67 2.3 34.1 1.0 OD1 A:ASP63 2.3 34.2 1.0 OD1 A:ASN65 2.4 30.6 1.0 OD1 A:ASP61 2.4 32.2 1.0 O A:HOH209 2.5 27.1 1.0 OE1 A:GLU72 2.5 30.8 1.0 OE2 A:GLU72 2.8 27.8 1.0 CD A:GLU72 3.0 25.9 1.0 CG A:ASP63 3.1 30.2 1.0 CG A:ASN65 3.2 33.6 1.0 OD2 A:ASP63 3.3 34.5 1.0 C A:LYS67 3.5 35.7 1.0 ND2 A:ASN65 3.6 44.5 1.0 CG A:ASP61 3.6 40.1 1.0 CA A:ASP61 4.2 31.6 1.0 N A:LYS67 4.3 39.3 1.0 N A:ASN65 4.3 37.3 1.0 N A:ILE68 4.4 33.4 1.0 CA A:ILE68 4.4 30.9 1.0 CA A:LYS67 4.4 33.1 1.0 CB A:ASP61 4.4 30.1 1.0 OD2 A:ASP61 4.5 42.0 1.0 CG A:GLU72 4.5 27.3 1.0 OD2 A:ASP69 4.5 39.6 1.0 CB A:ASN65 4.5 33.9 1.0 CB A:ASP63 4.5 33.9 1.0 N A:ASP63 4.6 37.2 1.0 N A:ASP69 4.6 30.7 1.0 N A:HIS64 4.6 37.2 1.0 C A:ASP61 4.7 31.7 1.0 N A:ILE62 4.8 33.5 1.0 CA A:ASN65 4.8 36.1 1.0 CD1 A:ILE68 4.9 35.9 1.0 CB A:LYS67 4.9 42.5 1.0 CA A:ASP63 4.9 32.0 1.0 CG A:ASP69 5.0 33.3 1.0 C A:ASP63 5.0 34.0 1.0

Calcium binding site 2 out of 8 in the Crystal Structure of the N-Terminal Domain of Human Profilaggrin at 2.2 A Resolution


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 the N-Terminal Domain of Human Profilaggrin at 2.2 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca102 b:52.6 occ:1.00 OE1 A:GLU31 2.3 38.2 1.0 OD1 A:ASP21 2.3 69.6 1.0 O A:ASN23 2.3 46.5 1.0 O A:THR26 2.4 36.6 1.0 O A:HOH220 2.6 41.0 1.0 O A:SER18 2.8 52.0 1.0 CG A:ASP21 2.9 57.5 1.0 CD A:GLU31 3.0 42.3 1.0 OE2 A:GLU31 3.0 57.3 1.0 OD2 A:ASP21 3.0 57.6 1.0 C A:ASN23 3.4 51.1 1.0 C A:THR26 3.5 37.2 1.0 CB A:ASN23 3.8 60.4 1.0 C A:SER18 3.8 52.0 1.0 N A:SER28 3.8 51.2 1.0 CA A:ASN23 4.1 63.0 1.0 CA A:LEU27 4.1 35.7 1.0 CA A:SER18 4.1 47.8 1.0 N A:LEU27 4.2 38.0 1.0 CB A:ASP21 4.2 64.7 1.0 C A:LEU27 4.3 45.9 1.0 OG1 A:THR26 4.3 41.6 1.0 CG A:GLU31 4.4 40.3 1.0 N A:ASN23 4.4 61.4 1.0 N A:THR24 4.5 53.2 1.0 CB A:SER28 4.5 45.5 1.0 CA A:THR26 4.6 43.8 1.0 OG A:SER28 4.7 54.2 1.0 CB A:SER18 4.7 42.9 1.0 N A:THR26 4.7 39.6 1.0 N A:ASP21 4.7 56.7 1.0 CA A:SER28 4.7 45.1 1.0 CA A:THR24 4.8 48.1 1.0 O A:TYR17 4.9 47.2 1.0 CA A:ASP21 4.9 56.6 1.0 CG A:ASN23 4.9 63.1 1.0 CB A:GLU31 5.0 43.0 1.0 N A:LYS19 5.0 47.4 1.0

Calcium binding site 3 out of 8 in the Crystal Structure of the N-Terminal Domain of Human Profilaggrin at 2.2 A Resolution


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 the N-Terminal Domain of Human Profilaggrin at 2.2 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca101 b:39.4 occ:1.00 OE1 B:GLU31 2.3 34.4 1.0 OD1 B:ASP21 2.3 47.4 1.0 O B:SER18 2.3 33.1 1.0 O B:THR26 2.4 29.8 1.0 O B:ASN23 2.5 42.9 1.0 O B:HOH216 2.5 35.6 1.0 OE2 B:GLU31 2.9 38.2 1.0 CD B:GLU31 2.9 36.0 1.0 CG B:ASP21 3.2 48.4 1.0 C B:SER18 3.4 35.5 1.0 OD2 B:ASP21 3.4 42.6 1.0 C B:THR26 3.5 38.9 1.0 C B:ASN23 3.6 46.1 1.0 CA B:SER18 3.8 41.9 1.0 CB B:ASN23 4.0 48.6 1.0 N B:SER28 4.1 30.6 1.0 CA B:ASN23 4.2 51.3 1.0 CA B:LEU27 4.2 35.2 1.0 N B:LEU27 4.3 31.4 1.0 OG1 B:THR26 4.3 46.8 1.0 CG B:GLU31 4.4 32.5 1.0 CB B:SER18 4.5 37.0 1.0 N B:ASN23 4.5 59.0 1.0 CB B:ASP21 4.5 38.6 1.0 N B:LYS19 4.5 41.5 1.0 N B:THR26 4.5 37.1 1.0 CA B:THR26 4.5 39.2 1.0 C B:LEU27 4.6 37.3 1.0 N B:ASP21 4.6 40.1 1.0 N B:THR24 4.6 50.4 1.0 O B:HOH203 4.6 40.7 1.0 O B:TYR17 4.7 36.8 1.0 CB B:SER28 4.9 40.7 1.0 CA B:THR24 4.9 46.3 1.0 N B:LYS20 4.9 41.8 1.0 CA B:LYS19 4.9 47.2 1.0 CA B:ASP21 5.0 42.5 1.0 C B:THR24 5.0 45.3 1.0

Calcium binding site 4 out of 8 in the Crystal Structure of the N-Terminal Domain of Human Profilaggrin at 2.2 A Resolution


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Crystal Structure of the N-Terminal Domain of Human Profilaggrin at 2.2 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ B:Ca102 b:37.4 occ:1.00 OD1 B:ASN65 2.3 33.3 1.0 O B:LYS67 2.3 34.8 1.0 OD1 B:ASP63 2.3 40.3 1.0 OD1 B:ASP61 2.4 35.8 1.0 O B:HOH217 2.4 37.3 1.0 OE1 B:GLU72 2.5 34.5 1.0 OE2 B:GLU72 2.5 37.7 1.0 CD B:GLU72 2.8 37.7 1.0 CG B:ASP63 3.1 35.7 1.0 CG B:ASN65 3.3 43.1 1.0 OD2 B:ASP63 3.3 41.7 1.0 C B:LYS67 3.5 41.8 1.0 CG B:ASP61 3.6 40.3 1.0 ND2 B:ASN65 3.8 40.8 1.0 OD2 B:ASP69 4.1 46.1 1.0 CA B:ASP61 4.2 39.7 1.0 N B:LYS67 4.2 39.0 1.0 N B:ASN65 4.4 39.5 1.0 CG B:GLU72 4.4 31.3 1.0 N B:ASP63 4.4 42.2 1.0 CB B:ASP61 4.4 41.8 1.0 CA B:LYS67 4.4 35.2 1.0 OD2 B:ASP61 4.4 42.9 1.0 N B:ILE68 4.4 35.4 1.0 CB B:ASN65 4.5 35.0 1.0 N B:ILE62 4.5 35.1 1.0 CA B:ILE68 4.5 29.7 1.0 C B:ASP61 4.5 44.3 1.0 CB B:ASP63 4.5 41.9 1.0 N B:ASP69 4.6 30.9 1.0 N B:HIS64 4.7 45.3 1.0 CA B:ASN65 4.8 33.2 1.0 CG B:ASP69 4.8 38.3 1.0 CA B:ASP63 4.9 40.0 1.0 CB B:LYS67 4.9 41.9 1.0 N B:LYS66 4.9 37.2 1.0 C B:ASN65 5.0 37.3 1.0

Calcium binding site 5 out of 8 in the Crystal Structure of the N-Terminal Domain of Human Profilaggrin at 2.2 A Resolution


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 5 of Crystal Structure of the N-Terminal Domain of Human Profilaggrin at 2.2 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca101 b:24.2 occ:1.00 O C:LYS67 2.3 30.9 1.0 OD1 C:ASP61 2.3 25.9 1.0 OE1 C:GLU72 2.4 28.9 1.0 OD1 C:ASP63 2.4 29.4 1.0 OD1 C:ASN65 2.4 26.1 1.0 O C:HOH202 2.5 22.8 1.0 OE2 C:GLU72 2.6 25.3 1.0 CD C:GLU72 2.8 28.2 1.0 CG C:ASP63 3.3 31.0 1.0 CG C:ASN65 3.4 31.2 1.0 C C:LYS67 3.5 25.1 1.0 OD2 C:ASP63 3.5 31.0 1.0 CG C:ASP61 3.5 26.1 1.0 ND2 C:ASN65 3.9 33.0 1.0 CA C:ASP61 4.1 29.1 1.0 N C:LYS67 4.3 28.3 1.0 CB C:ASP61 4.3 17.4 1.0 CG C:GLU72 4.3 24.5 1.0 N C:ILE68 4.4 25.6 1.0 CA C:LYS67 4.4 37.2 1.0 CA C:ILE68 4.4 23.1 1.0 OD2 C:ASP61 4.4 30.9 1.0 N C:ASN65 4.4 29.6 1.0 OD2 C:ASP69 4.4 41.4 1.0 N C:ASP69 4.5 25.6 1.0 C C:ASP61 4.5 33.5 1.0 N C:ASP63 4.5 29.6 1.0 O C:HOH222 4.6 25.0 1.0 CB C:ASP63 4.6 35.9 1.0 CB C:ASN65 4.6 36.5 1.0 N C:ILE62 4.7 24.1 1.0 N C:HIS64 4.8 29.9 1.0 CB C:LYS67 4.8 28.1 1.0 CG C:ASP69 4.9 23.1 1.0 CA C:ASN65 4.9 28.1 1.0 CD1 C:ILE68 4.9 24.3 1.0 CA C:ASP63 4.9 24.4 1.0 C C:ILE68 5.0 25.3 1.0 C C:ASP63 5.0 25.7 1.0

Calcium binding site 6 out of 8 in the Crystal Structure of the N-Terminal Domain of Human Profilaggrin at 2.2 A Resolution


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 6 of Crystal Structure of the N-Terminal Domain of Human Profilaggrin at 2.2 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca102 b:26.9 occ:1.00 OE1 C:GLU31 2.3 27.6 1.0 OD1 C:ASP21 2.4 31.4 1.0 O C:ASN23 2.4 36.0 1.0 O C:SER18 2.4 31.5 1.0 O C:HOH219 2.4 29.9 1.0 O C:THR26 2.5 23.5 1.0 OE2 C:GLU31 2.6 28.7 1.0 CD C:GLU31 2.8 27.6 1.0 CG C:ASP21 3.1 35.2 1.0 OD2 C:ASP21 3.2 41.2 1.0 C C:SER18 3.3 32.6 1.0 C C:ASN23 3.4 38.7 1.0 C C:THR26 3.7 28.3 1.0 CA C:SER18 3.9 29.2 1.0 CB C:ASN23 4.1 47.1 1.0 CA C:ASN23 4.2 42.9 1.0 N C:SER28 4.3 35.4 1.0 CB C:SER18 4.3 28.4 1.0 CG C:GLU31 4.3 29.8 1.0 N C:LYS19 4.4 33.9 1.0 CA C:LEU27 4.4 20.1 1.0 N C:ASN23 4.4 48.1 1.0 N C:THR24 4.4 38.2 1.0 N C:ASP21 4.4 27.7 1.0 CB C:ASP21 4.4 28.8 1.0 N C:LEU27 4.5 27.5 1.0 OG1 C:THR26 4.6 27.3 1.0 CA C:THR24 4.6 42.9 1.0 O C:ASP21 4.6 36.9 1.0 C C:LEU27 4.7 32.6 1.0 N C:THR26 4.7 37.0 1.0 CA C:LYS19 4.7 32.6 1.0 C C:ASP21 4.7 34.8 1.0 CA C:THR26 4.7 28.1 1.0 CA C:ASP21 4.8 30.5 1.0 N C:LYS20 4.8 37.7 1.0 CG C:ASN23 4.9 48.1 1.0 C C:THR24 5.0 41.2 1.0 O C:HOH226 5.0 35.9 1.0 OD1 C:ASN23 5.0 42.0 1.0

Calcium binding site 7 out of 8 in the Crystal Structure of the N-Terminal Domain of Human Profilaggrin at 2.2 A Resolution


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 7 of Crystal Structure of the N-Terminal Domain of Human Profilaggrin at 2.2 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca101 b:42.5 occ:1.00 OE1 D:GLU31 2.4 48.0 1.0 O D:THR26 2.4 34.1 1.0 O D:HOH216 2.4 33.6 1.0 O D:ASN23 2.5 53.7 1.0 O D:SER18 2.6 52.3 1.0 OE2 D:GLU31 2.9 47.0 1.0 CB D:ASP21 2.9 58.5 1.0 CD D:GLU31 3.0 51.8 1.0 C D:THR26 3.5 42.9 1.0 CG D:ASP21 3.6 65.9 1.0 C D:SER18 3.6 45.0 1.0 C D:ASN23 3.6 58.5 1.0 CA D:SER18 3.9 45.9 1.0 OD2 D:ASP21 3.9 67.1 1.0 CA D:ASP21 4.0 64.8 1.0 N D:ASP21 4.0 60.4 1.0 O D:HOH224 4.1 38.1 1.0 N D:SER28 4.2 38.4 1.0 CB D:ASN23 4.2 53.9 1.0 OD1 D:ASP21 4.3 73.8 1.0 OG1 D:THR26 4.3 41.2 1.0 CA D:LEU27 4.3 38.2 1.0 CA D:ASN23 4.3 66.3 1.0 N D:LEU27 4.3 31.9 1.0 CG D:GLU31 4.4 48.4 1.0 N D:THR26 4.5 36.7 1.0 CB D:SER18 4.5 42.6 1.0 N D:ASN23 4.5 79.7 1.0 CA D:THR26 4.5 39.4 1.0 C D:ASP21 4.5 65.7 1.0 C D:LEU27 4.6 34.2 1.0 N D:THR24 4.6 60.1 1.0 N D:LYS19 4.8 57.1 1.0 O D:TYR17 4.8 43.1 1.0 CA D:THR24 4.8 58.2 1.0 O D:ASP21 4.8 60.7 1.0 CB D:SER28 4.9 38.1 1.0 C D:THR24 5.0 53.3 1.0 CB D:THR26 5.0 38.0 1.0

Calcium binding site 8 out of 8 in the Crystal Structure of the N-Terminal Domain of Human Profilaggrin at 2.2 A Resolution


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 8 of Crystal Structure of the N-Terminal Domain of Human Profilaggrin at 2.2 A Resolution within 5.0Å range: probe atom residue distance (Å) B Occ D:Ca102 b:39.7 occ:1.00 OD1 D:ASP61 2.3 42.0 1.0 OD1 D:ASN65 2.4 42.4 1.0 OD1 D:ASP63 2.4 48.8 1.0 O D:LYS67 2.4 42.6 1.0 OE1 D:GLU72 2.5 38.6 1.0 O D:HOH217 2.7 45.9 1.0 OE2 D:GLU72 2.8 47.7 1.0 CD D:GLU72 3.0 33.9 1.0 CG D:ASP63 3.3 47.7 1.0 CG D:ASN65 3.3 44.9 1.0 CG D:ASP61 3.4 46.7 1.0 OD2 D:ASP63 3.4 38.3 1.0 C D:LYS67 3.6 32.1 1.0 OD2 D:ASP69 3.7 53.7 1.0 ND2 D:ASN65 3.7 40.4 1.0 OD2 D:ASP61 4.2 50.8 1.0 N D:LYS67 4.3 40.9 1.0 CA D:ASP61 4.3 49.1 1.0 CB D:ASP61 4.4 47.1 1.0 N D:ASN65 4.4 53.8 1.0 N D:ILE68 4.4 29.0 1.0 CA D:LYS67 4.5 39.1 1.0 CG D:GLU72 4.5 37.4 1.0 CA D:ILE68 4.5 36.4 1.0 CB D:ASN65 4.5 43.4 1.0 N D:ASP69 4.6 36.8 1.0 N D:ASP63 4.6 46.5 1.0 CB D:ASP63 4.7 55.7 1.0 N D:ILE62 4.7 43.2 1.0 C D:ASP61 4.7 41.6 1.0 CG D:ASP69 4.8 37.8 1.0 N D:HIS64 4.8 56.8 1.0 CA D:ASN65 4.9 42.0 1.0 CB D:LYS67 4.9 37.0 1.0

C.G.Bunick, R.B.Presland, O.T.Lawrence, D.J.Pearton, L.M.Milstone, T.A.Steitz. Crystal Structure of Human Profilaggrin S100 Domain and Identification of Target Proteins Annexin II, Stratifin and HSP27. J. Invest. Dermatol. 2015.
ISSN: ISSN 1523-1747
PubMed: 25760235
DOI: 10.1038/JID.2015.102