Chlorine in PDB 4rjd: Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains

The structure of Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains, PDB code: 4rjd was solved by M.D.Feldkamp, L.Gakhar, N.Pandey, M.A.Shea, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.23 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	24.606, 85.637, 35.341, 90.00, 93.00, 90.00
R / Rfree (%)	17.7 / 25.3

The structure of Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains also contains other interesting chemical elements:

Fluorine	(F)	12 atoms
Calcium	(Ca)	4 atoms

The binding sites of Chlorine atom in the Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains (pdb code 4rjd). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains, PDB code: 4rjd:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl206 b:28.8 occ:1.00 O A:HOH337 2.7 23.5 1.0 NH1 A:ARG106 3.5 29.4 1.0 OD2 A:ASP118 3.6 41.2 1.0 NH2 A:ARG106 4.1 23.0 1.0 CG A:ASP118 4.2 29.5 1.0 CZ A:ARG106 4.2 25.1 1.0 OD1 A:ASP118 4.6 24.4 1.0 CB A:ASP118 4.9 24.3 1.0

Chlorine binding site 2 out of 2 in the Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl206 b:43.8 occ:1.00 O B:HOH334 3.5 44.7 1.0 N B:GLU119 3.9 20.2 1.0 CB B:GLU119 4.0 31.2 1.0 CB B:THR117 4.0 28.0 1.0 N B:ASP118 4.2 23.4 1.0 OG1 B:THR117 4.5 27.3 1.0 CB B:ASP118 4.5 34.9 1.0 CA B:GLU119 4.6 23.1 1.0 CG2 B:THR117 4.7 39.0 1.0 CA B:ASP118 4.8 24.5 1.0 C B:ASP118 4.8 27.6 1.0 C B:THR117 4.9 22.3 1.0 CA B:THR117 4.9 24.8 1.0

M.D.Feldkamp, L.Gakhar, N.Pandey, M.A.Shea. Opposing Orientations of the Anti-Psychotic Drug Trifluoperazine Selected By Alternate Conformations of M144 in Calmodulin. Proteins V. 83 989 2015.
ISSN: ISSN 0887-3585
PubMed: 25694384
DOI: 10.1002/PROT.24781