Fluorine 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:

Calcium

(Ca)

4 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Drug Binding By Calmodulin: Crystal Structure of A Calmodulin-Trifluoperazine Complex, PDB code: 1ctr:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Drug Binding By Calmodulin: Crystal Structure of A Calmodulin-Trifluoperazine Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F153 b:26.4 occ:1.00 F1 A:TFP153 0.0 26.4 1.0 C21 A:TFP153 1.3 26.9 1.0 F3 A:TFP153 2.0 29.4 1.0 F2 A:TFP153 2.1 25.7 1.0 C1 A:TFP153 2.3 26.2 1.0 C2 A:TFP153 2.7 21.8 1.0 C6 A:TFP153 3.6 23.5 1.0 C3 A:TFP153 4.1 19.6 1.0 CD A:GLU11 4.5 17.9 1.0 OE2 A:GLU11 4.7 18.4 1.0 CG A:GLU11 4.7 16.4 1.0 C5 A:TFP153 4.7 23.9 1.0 CB A:GLU11 4.9 17.6 1.0 C4 A:TFP153 4.9 21.2 1.0 OE1 A:GLU11 4.9 18.9 1.0 OE2 A:GLU123 5.0 27.5 1.0

Fluorine binding site 2 out of 3 in the Drug Binding By Calmodulin: Crystal Structure of A Calmodulin-Trifluoperazine Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F153 b:25.7 occ:1.00 F2 A:TFP153 0.0 25.7 1.0 C21 A:TFP153 1.3 26.9 1.0 F3 A:TFP153 2.0 29.4 1.0 F1 A:TFP153 2.1 26.4 1.0 C1 A:TFP153 2.3 26.2 1.0 C6 A:TFP153 2.9 23.5 1.0 C2 A:TFP153 3.3 21.8 1.0 CG A:MET124 3.5 15.0 1.0 OE2 A:GLU123 3.6 27.5 1.0 OE1 A:GLU127 4.1 19.9 1.0 C5 A:TFP153 4.2 23.9 1.0 SD A:MET124 4.2 17.1 1.0 C3 A:TFP153 4.5 19.6 1.0 CB A:MET124 4.5 16.6 1.0 CE A:MET124 4.6 17.6 1.0 CD A:GLU123 4.6 25.8 1.0 CA A:MET124 4.7 16.7 1.0 C4 A:TFP153 4.8 21.2 1.0 OE2 A:GLU11 5.0 18.4 1.0 CD A:GLU127 5.0 20.4 1.0

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F153 b:29.4 occ:1.00 F3 A:TFP153 0.0 29.4 1.0 C21 A:TFP153 1.3 26.9 1.0 F2 A:TFP153 2.0 25.7 1.0 F1 A:TFP153 2.0 26.4 1.0 C1 A:TFP153 2.4 26.2 1.0 C6 A:TFP153 3.0 23.5 1.0 C2 A:TFP153 3.5 21.8 1.0 CD A:GLU11 3.9 17.9 1.0 OE2 A:GLU11 3.9 18.4 1.0 OE1 A:GLU11 4.0 18.9 1.0 OE1 A:GLU127 4.2 19.9 1.0 C5 A:TFP153 4.3 23.9 1.0 C3 A:TFP153 4.7 19.6 1.0 CG A:GLU11 4.7 16.4 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