Calcium in PDB 4jwq: Crystal Structure of the Calcium Binding Domain of CDPK3 From Plasmodium Berghei, PB000947.00

The structure of Crystal Structure of the Calcium Binding Domain of CDPK3 From Plasmodium Berghei, PB000947.00, PDB code: 4jwq was solved by A.K.Wernimont, P.Loppnau, Y.H.Lin, C.H.Arrowsmith, C.Bountra, A.M.Edwards, R.Hui, K.Mottaghi, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.01 / 2.15
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	24.564, 69.741, 90.581, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 23.6

The binding sites of Calcium atom in the Crystal Structure of the Calcium Binding Domain of CDPK3 From Plasmodium Berghei, PB000947.00 (pdb code 4jwq). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Crystal Structure of the Calcium Binding Domain of CDPK3 From Plasmodium Berghei, PB000947.00, PDB code: 4jwq:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Crystal Structure of the Calcium Binding Domain of CDPK3 From Plasmodium Berghei, PB000947.00


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 Calcium Binding Domain of CDPK3 From Plasmodium Berghei, PB000947.00 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca201 b:30.1 occ:1.00 OD1 A:ASP142 2.3 34.3 1.0 OD1 A:ASP138 2.3 27.1 1.0 O A:GLU144 2.3 27.8 1.0 OE1 A:GLU149 2.4 26.4 1.0 OD1 A:ASP140 2.4 39.6 1.0 OE2 A:GLU149 2.5 30.1 1.0 O A:HOH303 2.6 35.5 1.0 CD A:GLU149 2.8 30.5 1.0 CG A:ASP142 3.3 40.9 1.0 CG A:ASP140 3.4 40.0 1.0 CG A:ASP138 3.5 33.1 1.0 C A:GLU144 3.5 28.3 1.0 OD2 A:ASP142 3.8 42.4 1.0 OD2 A:ASP140 3.8 38.6 1.0 N A:ASP142 4.1 38.3 1.0 N A:GLU144 4.1 28.9 1.0 CA A:ASP138 4.2 35.1 1.0 N A:ASP140 4.2 42.1 1.0 OD2 A:ASP138 4.3 30.5 1.0 CG A:GLU149 4.3 30.5 1.0 CA A:GLU144 4.3 29.5 1.0 C A:ASP138 4.3 35.2 1.0 CB A:ASP142 4.4 39.0 1.0 CB A:ASP138 4.4 32.3 1.0 N A:ILE145 4.4 27.5 1.0 CA A:ILE145 4.5 26.9 1.0 N A:VAL139 4.5 38.5 1.0 N A:ASN141 4.5 40.4 1.0 CB A:GLU144 4.6 31.0 1.0 CB A:ASP140 4.6 39.2 1.0 CA A:ASP142 4.7 37.6 1.0 N A:GLY143 4.8 33.3 1.0 C A:ASP140 4.8 42.9 1.0 N A:THR146 4.8 27.3 1.0 CA A:ASP140 4.8 41.5 1.0 O A:ASP138 4.8 35.7 1.0 CG2 A:THR146 4.9 28.3 1.0

Calcium binding site 2 out of 4 in the Crystal Structure of the Calcium Binding Domain of CDPK3 From Plasmodium Berghei, PB000947.00


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 Calcium Binding Domain of CDPK3 From Plasmodium Berghei, PB000947.00 within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca202 b:32.2 occ:1.00 O A:HOH301 2.3 31.9 1.0 O A:LYS185 2.4 32.5 1.0 OE2 A:GLU190 2.4 30.5 1.0 OD1 A:ASP183 2.4 31.8 1.0 OD1 A:ASP179 2.4 35.2 1.0 OD1 A:ASN181 2.4 43.6 1.0 OE1 A:GLU190 2.5 28.1 1.0 CD A:GLU190 2.8 30.9 1.0 CG A:ASP183 3.3 34.7 1.0 C A:LYS185 3.4 31.1 1.0 CG A:ASN181 3.4 45.2 1.0 CG A:ASP179 3.5 35.7 1.0 OD2 A:ASP183 3.7 34.0 1.0 ND2 A:ASN181 3.9 41.8 1.0 N A:LYS185 4.2 33.9 1.0 N A:ILE186 4.2 28.8 1.0 OD2 A:ASP179 4.3 34.9 1.0 CG A:GLU190 4.3 30.8 1.0 CA A:LYS185 4.3 32.6 1.0 CA A:ILE186 4.3 29.5 1.0 N A:ASN181 4.4 45.3 1.0 N A:ASP187 4.4 28.5 1.0 CA A:ASP179 4.4 35.3 1.0 N A:ASP183 4.4 38.3 1.0 N A:LYS180 4.5 41.7 1.0 CB A:ASP179 4.5 35.0 1.0 CB A:LYS185 4.6 32.7 1.0 CB A:ASP183 4.7 37.9 1.0 OE1 A:GLU144 4.7 35.1 1.0 CB A:ASN181 4.7 44.8 1.0 C A:ASP179 4.7 39.2 1.0 C A:ILE186 4.8 28.6 1.0 N A:ASN182 4.8 46.8 1.0 CA A:ASN181 4.9 46.3 1.0 C A:ASN181 4.9 46.8 1.0 CA A:ASP183 5.0 38.0 1.0

Calcium binding site 3 out of 4 in the Crystal Structure of the Calcium Binding Domain of CDPK3 From Plasmodium Berghei, PB000947.00


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 Calcium Binding Domain of CDPK3 From Plasmodium Berghei, PB000947.00 within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca201 b:31.9 occ:1.00 OD1 C:ASP138 2.3 29.2 1.0 O C:GLU144 2.3 33.1 1.0 OD1 C:ASP142 2.3 34.9 1.0 OE1 C:GLU149 2.3 33.0 1.0 O C:HOH301 2.4 47.5 1.0 OD1 C:ASP140 2.4 38.5 1.0 OE2 C:GLU149 2.5 36.9 1.0 CD C:GLU149 2.8 32.9 1.0 CG C:ASP142 3.3 38.2 1.0 CG C:ASP138 3.4 31.4 1.0 CG C:ASP140 3.4 46.0 1.0 C C:GLU144 3.5 32.2 1.0 OD2 C:ASP142 3.8 42.1 1.0 OD2 C:ASP140 3.8 45.5 1.0 N C:ASP142 4.1 42.3 1.0 N C:GLU144 4.1 32.9 1.0 CA C:ASP138 4.1 32.2 1.0 OD2 C:ASP138 4.2 31.7 1.0 CB C:ASP138 4.3 29.7 1.0 C C:ASP138 4.3 34.8 1.0 CG C:GLU149 4.3 31.0 1.0 N C:ASP140 4.3 43.8 1.0 CA C:GLU144 4.4 32.5 1.0 CB C:ASP142 4.4 40.6 1.0 N C:ILE145 4.4 28.5 1.0 N C:VAL139 4.4 35.5 1.0 CA C:ILE145 4.4 28.3 1.0 N C:ASN141 4.5 46.7 1.0 CB C:ASP140 4.6 43.8 1.0 CB C:GLU144 4.7 35.9 1.0 CA C:ASP142 4.7 39.6 1.0 N C:GLY143 4.7 37.0 1.0 N C:THR146 4.7 30.1 1.0 CG2 C:THR146 4.8 35.0 1.0 O C:ASP138 4.8 37.3 1.0 CA C:ASP140 4.8 45.0 1.0 C C:ASP140 4.8 46.4 1.0 O C:HOH307 4.9 43.6 1.0 C C:ASP142 5.0 38.7 1.0

Calcium binding site 4 out of 4 in the Crystal Structure of the Calcium Binding Domain of CDPK3 From Plasmodium Berghei, PB000947.00


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 Calcium Binding Domain of CDPK3 From Plasmodium Berghei, PB000947.00 within 5.0Å range: probe atom residue distance (Å) B Occ C:Ca202 b:38.9 occ:1.00 O C:HOH303 2.3 39.1 1.0 O C:LYS185 2.3 34.0 1.0 OD1 C:ASP183 2.4 40.2 1.0 OD1 C:ASP179 2.4 47.0 1.0 OE2 C:GLU190 2.4 42.3 1.0 OE1 C:GLU190 2.5 38.0 1.0 OD1 C:ASN181 2.5 50.8 1.0 CD C:GLU190 2.8 37.7 1.0 CG C:ASP183 3.4 43.2 1.0 C C:LYS185 3.4 31.9 1.0 CG C:ASP179 3.4 49.7 1.0 CG C:ASN181 3.5 52.2 1.0 OD2 C:ASP183 3.7 43.3 1.0 OD2 C:ASP179 4.0 53.6 1.0 ND2 C:ASN181 4.0 52.2 1.0 N C:LYS185 4.1 36.2 1.0 N C:ILE186 4.2 30.1 1.0 CA C:LYS185 4.2 34.5 1.0 CA C:ILE186 4.3 27.7 1.0 N C:ASN181 4.3 52.3 1.0 CA C:ASP179 4.4 47.7 1.0 CB C:ASP179 4.4 47.8 1.0 CG C:GLU190 4.4 35.2 1.0 N C:LYS180 4.4 49.9 1.0 N C:ASP187 4.4 29.3 1.0 N C:ASP183 4.4 47.4 1.0 CB C:LYS185 4.6 36.9 1.0 CB C:ASP183 4.7 46.0 1.0 OE1 C:GLU144 4.7 38.9 1.0 CB C:ASN181 4.8 53.4 1.0 C C:ILE186 4.8 28.3 1.0 N C:ASN182 4.8 53.8 1.0 C C:ASP179 4.8 50.0 1.0 N C:GLY184 4.9 41.9 1.0 CA C:ASN181 4.9 54.9 1.0 C C:ASN181 4.9 54.9 1.0 CA C:ASP183 4.9 46.6 1.0

A.K.Wernimont, P.Loppnau, Y.H.Lin, C.H.Arrowsmith, C.Bountra, A.M.Edwards, R.Hui, K.Mottaghi. Crystal Structure of the Calcium Binding Domain of CDPK3 From Plasmodium Berghei, PB000947.00 To Be Published.