Calcium in PDB 4q5u: Structure of Calmodulin Bound to Its Recognition Site From Calcineurin

The structure of Structure of Calmodulin Bound to Its Recognition Site From Calcineurin, PDB code: 4q5u was solved by H.Guo, T.B.Dunlap, T.P.Creamer, C.W.Vander Kooi, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.12 / 1.95
Space group	C 2 2 21
Cell size a, b, c (Å), α, β, γ (°)	105.499, 111.033, 39.448, 90.00, 90.00, 90.00
R / Rfree (%)	21.5 / 24.8

The binding sites of Calcium atom in the Structure of Calmodulin Bound to Its Recognition Site From Calcineurin (pdb code 4q5u). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Structure of Calmodulin Bound to Its Recognition Site From Calcineurin, PDB code: 4q5u:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Structure of Calmodulin Bound to Its Recognition Site From Calcineurin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Structure of Calmodulin Bound to Its Recognition Site From Calcineurin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca201 b:63.1 occ:1.00 O A:HOH370 2.2 65.5 1.0 OD1 A:ASP24 2.3 86.2 1.0 OD1 A:ASP20 2.3 69.6 1.0 O A:THR26 2.3 62.4 1.0 OD1 A:ASP22 2.4 86.3 1.0 OE2 A:GLU31 2.4 63.1 1.0 OE1 A:GLU31 2.4 52.4 1.0 CD A:GLU31 2.8 60.2 1.0 CG A:ASP22 3.3 84.1 1.0 CG A:ASP24 3.3 85.1 1.0 CG A:ASP20 3.5 70.2 1.0 OD2 A:ASP22 3.5 80.3 1.0 C A:THR26 3.5 62.7 1.0 OD2 A:ASP24 3.8 90.3 1.0 OG1 A:THR26 3.8 88.4 1.0 N A:THR26 4.2 63.1 1.0 CG A:GLU31 4.2 57.7 1.0 CA A:ASP20 4.3 60.0 1.0 OD2 A:ASP20 4.3 67.0 1.0 N A:ASP24 4.3 85.4 1.0 CB A:ASP20 4.3 57.2 1.0 CA A:THR26 4.4 62.1 1.0 CB A:ASP24 4.5 79.0 1.0 N A:ILE27 4.5 53.0 1.0 CA A:ILE27 4.5 53.4 1.0 CB A:ASP22 4.6 89.7 1.0 C A:ASP20 4.6 70.5 1.0 N A:ASP22 4.6 83.6 1.0 O A:HOH353 4.7 73.2 1.0 O A:HOH352 4.7 89.0 1.0 CB A:THR26 4.7 72.2 1.0 CA A:ASP24 4.8 79.0 1.0 N A:GLY25 4.8 65.3 1.0 N A:GLY23 4.8 79.5 1.0 N A:THR28 4.8 56.2 1.0 N A:LYS21 4.9 75.8 1.0 CG2 A:THR28 4.9 54.1 1.0 C A:ASP24 5.0 70.3 1.0

Calcium binding site 2 out of 4 in the Structure of Calmodulin Bound to Its Recognition Site From Calcineurin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Structure of Calmodulin Bound to Its Recognition Site From Calcineurin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca202 b:59.3 occ:1.00 O A:TYR99 2.2 67.4 1.0 OD1 A:ASP95 2.4 70.6 1.0 OD1 A:ASN97 2.4 61.5 1.0 OD1 A:ASP93 2.4 56.9 1.0 OE1 A:GLU104 2.5 68.9 1.0 O A:HOH341 2.5 67.0 1.0 OE2 A:GLU104 2.5 66.0 1.0 CD A:GLU104 2.8 74.5 1.0 CG A:ASP95 3.3 76.8 1.0 CG A:ASN97 3.4 62.3 1.0 C A:TYR99 3.4 64.3 1.0 CG A:ASP93 3.5 58.8 1.0 OD2 A:ASP95 3.5 77.7 1.0 ND2 A:ASN97 4.0 65.5 1.0 N A:TYR99 4.1 59.9 1.0 N A:ASN97 4.2 62.2 1.0 OD2 A:ASP93 4.2 54.4 1.0 CA A:TYR99 4.3 66.2 1.0 CA A:ASP93 4.3 54.9 1.0 CG A:GLU104 4.3 76.2 1.0 N A:ILE100 4.3 62.3 1.0 CB A:ASP93 4.4 53.8 1.0 CA A:ILE100 4.4 65.6 1.0 N A:ASP95 4.4 63.2 1.0 N A:GLY96 4.5 62.4 1.0 C A:ASP93 4.5 54.7 1.0 CB A:ASN97 4.5 62.0 1.0 CB A:ASP95 4.6 67.2 1.0 N A:SER101 4.6 70.8 1.0 CB A:TYR99 4.7 63.1 1.0 N A:GLY98 4.8 58.6 1.0 CA A:ASN97 4.8 56.6 1.0 N A:LYS94 4.8 59.1 1.0 CA A:ASP95 4.8 65.1 1.0 O A:ASP93 4.9 61.9 1.0 C A:ILE100 4.9 68.2 1.0 C A:ASP95 4.9 68.9 1.0 O A:HOH371 5.0 79.5 1.0

Calcium binding site 3 out of 4 in the Structure of Calmodulin Bound to Its Recognition Site From Calcineurin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Structure of Calmodulin Bound to Its Recognition Site From Calcineurin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca203 b:65.7 occ:1.00 O A:GLN135 2.3 75.0 1.0 OD1 A:ASP131 2.3 85.1 1.0 OE2 A:GLU140 2.3 70.3 1.0 O A:HOH327 2.3 63.8 1.0 OD1 A:ASP133 2.4 95.8 1.0 OD1 A:ASP129 2.4 75.2 1.0 OE1 A:GLU140 2.4 67.0 1.0 CD A:GLU140 2.7 62.3 1.0 CG A:ASP131 3.2 91.7 1.0 CG A:ASP133 3.3 90.6 1.0 C A:GLN135 3.4 70.1 1.0 OD2 A:ASP131 3.5 96.6 1.0 CG A:ASP129 3.5 87.3 1.0 OD2 A:ASP133 3.9 85.4 1.0 N A:ASP133 4.0 88.0 1.0 CA A:ASP129 4.1 78.0 1.0 N A:GLN135 4.2 77.3 1.0 CG A:GLU140 4.2 54.6 1.0 CB A:ASP129 4.2 84.9 1.0 N A:ASP131 4.3 79.5 1.0 N A:VAL136 4.3 63.6 1.0 CA A:VAL136 4.3 58.0 1.0 N A:GLY132 4.4 91.8 1.0 CA A:GLN135 4.4 79.4 1.0 OD2 A:ASP129 4.4 85.2 1.0 CB A:ASP133 4.4 87.4 1.0 N A:ASN137 4.4 62.0 1.0 CB A:ASP131 4.5 87.7 1.0 C A:ASP129 4.5 77.2 1.0 CA A:ASP133 4.6 82.7 1.0 CA A:ASP131 4.7 83.9 1.0 N A:ILE130 4.7 82.8 1.0 N A:GLY134 4.7 92.1 1.0 C A:ASP131 4.7 85.3 1.0 C A:VAL136 4.9 59.6 1.0 CB A:GLN135 4.9 86.7 1.0 ND2 A:ASN137 4.9 63.9 1.0 C A:ASP133 5.0 89.6 1.0 CG A:ASN137 5.0 59.8 1.0

Calcium binding site 4 out of 4 in the Structure of Calmodulin Bound to Its Recognition Site From Calcineurin


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Structure of Calmodulin Bound to Its Recognition Site From Calcineurin within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca204 b:63.0 occ:1.00 OD1 A:ASP56 2.3 73.9 1.0 OD1 A:ASN60 2.4 69.0 1.0 O A:THR62 2.4 55.5 1.0 O A:HOH339 2.4 78.0 1.0 OE2 A:GLU67 2.5 62.3 1.0 O A:HOH369 2.5 91.5 1.0 OD1 A:ASP58 2.6 75.6 1.0 OE1 A:GLU67 2.7 68.8 1.0 CD A:GLU67 2.9 64.7 1.0 CG A:ASN60 3.3 81.4 1.0 CG A:ASP56 3.4 81.6 1.0 C A:THR62 3.5 69.2 1.0 CG A:ASP58 3.6 85.5 1.0 ND2 A:ASN60 3.9 84.9 1.0 OD2 A:ASP58 4.0 89.2 1.0 OD2 A:ASP56 4.1 80.3 1.0 OD2 A:ASP64 4.3 0.4 1.0 N A:THR62 4.3 74.2 1.0 CA A:ILE63 4.3 51.5 1.0 N A:ILE63 4.3 61.1 1.0 CB A:ASP56 4.3 76.3 1.0 N A:ASP64 4.4 60.9 1.0 CG A:GLU67 4.4 62.7 1.0 CA A:ASP56 4.4 72.9 1.0 N A:ASN60 4.4 79.5 1.0 CB A:ASN60 4.4 86.6 1.0 OG1 A:THR62 4.5 71.8 1.0 CA A:THR62 4.5 67.3 1.0 CG A:ASP64 4.6 84.1 1.0 N A:ASP58 4.6 77.0 1.0 C A:ILE63 4.8 60.5 1.0 C A:ASP56 4.8 73.5 1.0 CA A:ASN60 4.8 85.5 1.0 CB A:ASP58 4.8 80.7 1.0 N A:ALA57 4.8 68.2 1.0 N A:GLY59 4.9 86.2 1.0 OD1 A:ASP64 4.9 90.3 1.0 N A:GLY61 4.9 71.0 1.0

T.B.Dunlap, H.F.Guo, E.C.Cook, E.Holbrook, J.Rumi-Masante, T.E.Lester, C.L.Colbert, C.W.Vander Kooi, T.P.Creamer. Stoichiometry of the Calcineurin Regulatory Domain-Calmodulin Complex. Biochemistry V. 53 5779 2014.
ISSN: ISSN 0006-2960
PubMed: 25144868
DOI: 10.1021/BI5004734