Calcium in PDB 1ctr: Drug Binding By Calmodulin: Crystal Structure of A Calmodulin-Trifluoperazine Complex

The structure of Drug Binding By Calmodulin: Crystal Structure of A Calmodulin-Trifluoperazine Complex, PDB code: 1ctr was solved by W.J.Cook, L.J.Walter, M.R.Walter, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	6.00 / 2.45
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	41.000, 41.000, 178.900, 90.00, 90.00, 120.00
R / Rfree (%)	22.2 / n/a

The structure of Drug Binding By Calmodulin: Crystal Structure of A Calmodulin-Trifluoperazine Complex also contains other interesting chemical elements:

Fluorine

(F)

3 atoms

The binding sites of Calcium atom in the Drug Binding By Calmodulin: Crystal Structure of A Calmodulin-Trifluoperazine Complex (pdb code 1ctr). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 4 binding sites of Calcium where determined in the Drug Binding By Calmodulin: Crystal Structure of A Calmodulin-Trifluoperazine Complex, PDB code: 1ctr:
Jump to Calcium binding site number: 1; 2; 3; 4;

Calcium binding site 1 out of 4 in the Drug Binding By Calmodulin: Crystal Structure of A Calmodulin-Trifluoperazine Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Drug Binding By Calmodulin: Crystal Structure of A Calmodulin-Trifluoperazine Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca149 b:15.7 occ:1.00 OD1 A:ASP22 2.1 19.0 1.0 OE2 A:GLU31 2.1 19.1 1.0 OD1 A:ASP20 2.4 18.8 1.0 O A:THR26 2.5 17.2 1.0 OE1 A:GLU31 2.6 19.1 1.0 CD A:GLU31 2.7 17.8 1.0 CB A:ASP24 3.2 15.8 1.0 CG A:ASP22 3.3 17.9 1.0 CG A:ASP20 3.3 18.5 1.0 OD2 A:ASP24 3.3 20.5 1.0 CG A:ASP24 3.7 18.5 1.0 C A:THR26 3.7 16.0 1.0 OD2 A:ASP22 4.0 20.6 1.0 OD2 A:ASP20 4.0 20.2 1.0 N A:ASP22 4.1 15.6 1.0 CG A:GLU31 4.2 18.4 1.0 CA A:ASP20 4.2 10.1 1.0 CB A:ASP20 4.3 12.7 1.0 OD1 A:ASP24 4.4 23.6 1.0 CB A:ASP22 4.4 16.0 1.0 N A:THR26 4.4 17.4 1.0 CA A:ILE27 4.4 13.6 1.0 CA A:ASP24 4.5 14.6 1.0 N A:ILE27 4.6 13.9 1.0 CA A:ASP22 4.6 16.8 1.0 CA A:THR26 4.6 17.4 1.0 N A:GLY25 4.6 17.3 1.0 N A:GLY23 4.6 17.0 1.0 C A:ASP20 4.6 11.9 1.0 N A:ASP24 4.6 14.3 1.0 OG1 A:THR26 4.7 21.3 1.0 C A:GLY23 4.7 16.2 1.0 N A:LYS21 4.7 14.7 1.0 O A:ASP20 4.8 11.0 1.0 C A:ASP22 4.8 18.0 1.0 N A:THR28 4.8 15.4 1.0 OG1 A:THR28 5.0 13.6 1.0

Calcium binding site 2 out of 4 in the Drug Binding By Calmodulin: Crystal Structure of A Calmodulin-Trifluoperazine Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Drug Binding By Calmodulin: Crystal Structure of A Calmodulin-Trifluoperazine Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca150 b:20.6 occ:1.00 OE1 A:GLU67 2.2 15.2 1.0 OD1 A:ASN60 2.2 15.9 1.0 OE2 A:GLU67 2.2 16.7 1.0 OD1 A:ASP58 2.4 22.6 1.0 CD A:GLU67 2.5 14.7 1.0 O A:THR62 2.7 17.4 1.0 OD2 A:ASP56 3.1 17.7 1.0 CG A:ASN60 3.3 16.5 1.0 C A:THR62 3.4 17.7 1.0 CG A:ASP58 3.4 21.8 1.0 ND2 A:ASN60 3.7 20.6 1.0 OD2 A:ASP58 3.8 25.1 1.0 CA A:ILE63 3.8 15.8 1.0 CB A:ASP56 3.9 17.7 1.0 CG A:ASP56 3.9 17.2 1.0 N A:ILE63 4.0 18.4 1.0 CG A:GLU67 4.0 12.3 1.0 N A:ASP64 4.1 16.9 1.0 OD1 A:ASP64 4.3 17.9 1.0 CA A:ASP56 4.4 18.1 1.0 N A:ASP58 4.4 17.7 1.0 OD2 A:ASP64 4.5 16.2 1.0 C A:ILE63 4.5 15.6 1.0 C A:ASP56 4.5 18.9 1.0 N A:ASN60 4.5 18.1 1.0 CA A:THR62 4.5 19.2 1.0 CG A:ASP64 4.6 14.5 1.0 OG1 A:THR62 4.6 17.9 1.0 CB A:ASN60 4.6 16.7 1.0 N A:THR62 4.7 20.0 1.0 CB A:ASP58 4.7 19.4 1.0 N A:ALA57 4.8 19.9 1.0 C A:ASP58 4.8 19.9 1.0 CB A:GLU67 4.8 12.8 1.0 CA A:ASP58 4.9 18.4 1.0 CG1 A:ILE63 5.0 10.4 1.0

Calcium binding site 3 out of 4 in the Drug Binding By Calmodulin: Crystal Structure of A Calmodulin-Trifluoperazine Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 3 of Drug Binding By Calmodulin: Crystal Structure of A Calmodulin-Trifluoperazine Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca151 b:15.3 occ:1.00 OD1 A:ASN97 2.2 15.5 1.0 OD1 A:ASP93 2.6 12.1 1.0 OE1 A:GLU104 2.7 22.1 1.0 OE2 A:GLU104 2.7 16.7 1.0 O A:TYR99 2.7 10.3 1.0 OD2 A:ASP95 2.7 18.5 1.0 CG A:ASP95 3.0 16.9 1.0 OD1 A:ASP95 3.0 17.3 1.0 CD A:GLU104 3.1 18.5 1.0 CG A:ASN97 3.4 15.0 1.0 CG A:ASP93 3.6 13.9 1.0 C A:TYR99 3.9 9.1 1.0 N A:ASN97 4.2 15.2 1.0 CB A:ASP95 4.3 13.5 1.0 ND2 A:ASN97 4.3 15.0 1.0 CA A:ASP93 4.3 12.1 1.0 CB A:ASN97 4.4 13.6 1.0 C A:ASP95 4.5 12.9 1.0 CB A:ASP93 4.5 9.9 1.0 OD2 A:ASP93 4.5 15.0 1.0 N A:TYR99 4.5 12.6 1.0 N A:ASP95 4.5 16.0 1.0 CG A:GLU104 4.6 16.1 1.0 CA A:ASP95 4.6 14.1 1.0 CA A:ILE100 4.6 7.4 1.0 C A:ASP93 4.7 14.0 1.0 CA A:TYR99 4.7 9.4 1.0 CA A:ASN97 4.7 14.3 1.0 N A:ILE100 4.7 8.6 1.0 N A:GLY96 4.8 12.9 1.0 OG A:SER101 4.8 14.1 1.0 CB A:TYR99 4.9 11.8 1.0 N A:SER101 4.9 6.7 1.0

Calcium binding site 4 out of 4 in the Drug Binding By Calmodulin: Crystal Structure of A Calmodulin-Trifluoperazine Complex


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 4 of Drug Binding By Calmodulin: Crystal Structure of A Calmodulin-Trifluoperazine Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca152 b:12.7 occ:1.00 O A:GLN135 2.2 10.4 1.0 OD1 A:ASP131 2.5 10.2 1.0 OD1 A:ASP133 2.5 12.1 1.0 OE1 A:GLU140 2.6 9.9 1.0 OD1 A:ASP129 2.7 6.1 1.0 OE2 A:GLU140 2.7 14.4 1.0 CD A:GLU140 3.0 8.4 1.0 CG A:ASP129 3.3 7.0 1.0 C A:GLN135 3.4 11.7 1.0 CG A:ASP131 3.5 14.8 1.0 CG A:ASP133 3.6 14.7 1.0 OD2 A:ASP129 4.0 5.3 1.0 OD2 A:ASP131 4.0 14.9 1.0 OD2 A:ASP133 4.1 18.8 1.0 N A:GLN135 4.1 13.3 1.0 CB A:ASP129 4.1 7.7 1.0 N A:VAL136 4.3 10.9 1.0 CA A:GLN135 4.3 11.7 1.0 N A:ASP133 4.3 13.7 1.0 CA A:VAL136 4.3 10.9 1.0 N A:GLY132 4.4 9.6 1.0 CA A:ASP129 4.5 11.7 1.0 CG A:GLU140 4.5 5.9 1.0 N A:ASP131 4.5 13.9 1.0 N A:GLY134 4.5 8.4 1.0 N A:ASN137 4.7 14.2 1.0 N A:ILE130 4.7 15.1 1.0 CB A:GLN135 4.7 12.3 1.0 CB A:ASP131 4.8 12.0 1.0 CB A:ASP133 4.8 11.8 1.0 C A:ASP129 4.8 14.3 1.0 CA A:ASP133 4.9 11.9 1.0 CA A:ASP131 4.9 11.1 1.0

W.J.Cook, L.J.Walter, M.R.Walter. Drug Binding By Calmodulin: Crystal Structure of A Calmodulin-Trifluoperazine Complex. Biochemistry V. 33 15259 1994.
ISSN: ISSN 0006-2960
PubMed: 7803388
DOI: 10.1021/BI00255A006