Fluorine 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:

Chlorine	(Cl)	2 atoms
Calcium	(Ca)	4 atoms

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 12;

Binding sites:

The binding sites of Fluorine 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 Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains, PDB code: 4rjd:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 12 in the Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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:F203 b:44.0 occ:1.00 F1 A:TFP203 0.0 44.0 1.0 C21 A:TFP203 1.4 34.9 1.0 F2 A:TFP203 2.2 34.9 1.0 F3 A:TFP203 2.2 34.9 1.0 C1 A:TFP203 2.4 31.2 1.0 C2 A:TFP203 2.7 29.5 1.0 CG2 A:VAL136 3.4 24.9 1.0 C6 A:TFP203 3.6 28.3 1.0 CD2 A:LEU105 3.8 17.5 1.0 CB A:VAL136 3.8 19.1 1.0 CG2 A:ILE100 3.9 12.4 1.0 CD1 A:ILE125 4.0 27.6 1.0 CD1 A:ILE100 4.0 15.9 1.0 C3 A:TFP203 4.1 31.6 1.0 CG1 A:VAL136 4.1 19.0 1.0 CB A:ILE100 4.3 10.5 1.0 CD1 A:LEU105 4.5 22.5 1.0 CG A:LEU105 4.6 16.9 1.0 C5 A:TFP203 4.7 27.6 1.0 CD1 A:PHE141 4.8 26.6 1.0 CG1 A:ILE100 4.8 14.4 1.0 C4 A:TFP203 4.9 32.4 1.0 CG1 A:ILE125 5.0 23.0 1.0

Fluorine binding site 2 out of 12 in the Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F 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 A:F203 b:34.9 occ:1.00 F2 A:TFP203 0.0 34.9 1.0 C21 A:TFP203 1.4 34.9 1.0 F1 A:TFP203 2.2 44.0 1.0 F3 A:TFP203 2.2 34.9 1.0 C1 A:TFP203 2.4 31.2 1.0 SD A:MET144 3.0 90.1 1.0 C6 A:TFP203 3.2 28.3 1.0 C2 A:TFP203 3.2 29.5 1.0 CG2 A:VAL136 3.5 24.9 1.0 CB A:ALA128 3.5 23.2 1.0 CG1 A:VAL136 3.6 19.0 1.0 CB A:VAL136 4.0 19.1 1.0 CE A:MET144 4.2 76.0 1.0 CD1 A:PHE141 4.3 26.6 1.0 C5 A:TFP203 4.4 27.6 1.0 CG A:MET144 4.4 51.8 1.0 C3 A:TFP203 4.4 31.6 1.0 O A:MET124 4.8 25.4 1.0 CE1 A:PHE141 4.8 28.3 1.0 CB A:MET144 4.8 44.2 1.0 C4 A:TFP203 4.9 32.4 1.0

Fluorine binding site 3 out of 12 in the Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains within 5.0Å range: probe atom residue distance (Å) B Occ A:F203 b:34.9 occ:1.00 F3 A:TFP203 0.0 34.9 1.0 C21 A:TFP203 1.4 34.9 1.0 F2 A:TFP203 2.2 34.9 1.0 F1 A:TFP203 2.2 44.0 1.0 C1 A:TFP203 2.4 31.2 1.0 C6 A:TFP203 2.8 28.3 1.0 O A:MET124 3.4 25.4 1.0 C2 A:TFP203 3.6 29.5 1.0 C A:MET124 3.6 22.4 1.0 CD2 A:LEU105 3.6 17.5 1.0 N A:ILE125 3.8 19.3 1.0 CG2 A:VAL136 3.9 24.9 1.0 CA A:ILE125 3.9 23.3 1.0 SD A:MET144 4.0 90.1 1.0 CB A:MET124 4.0 19.4 1.0 CD1 A:ILE125 4.2 27.6 1.0 C5 A:TFP203 4.2 27.6 1.0 CB A:ALA128 4.2 23.2 1.0 CA A:MET124 4.4 19.1 1.0 CE A:MET144 4.5 76.0 1.0 CG1 A:ILE125 4.5 23.0 1.0 C3 A:TFP203 4.7 31.6 1.0 CB A:ILE125 4.8 19.2 1.0 CG A:LEU105 4.9 16.9 1.0 CE A:MET124 5.0 23.0 1.0 CB A:VAL136 5.0 19.1 1.0 C4 A:TFP203 5.0 32.4 1.0 C A:ILE125 5.0 22.5 1.0

Fluorine binding site 4 out of 12 in the Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains within 5.0Å range: probe atom residue distance (Å) B Occ A:F204 b:73.7 occ:1.00 F1 A:TFP204 0.0 73.7 1.0 C21 A:TFP204 1.4 73.0 1.0 F3 A:TFP204 2.2 75.6 1.0 F2 A:TFP204 2.2 74.1 1.0 C1 A:TFP204 2.4 69.3 1.0 C2 A:TFP204 2.8 66.2 1.0 C6 B:TFP204 3.0 22.1 1.0 F2 B:TFP204 3.0 50.2 1.0 O A:LEU112 3.4 45.1 1.0 C1 B:TFP204 3.4 32.7 1.0 C5 B:TFP204 3.6 26.1 1.0 C6 A:TFP204 3.6 65.1 1.0 CB A:LEU112 3.6 26.0 1.0 C21 B:TFP204 3.7 38.9 1.0 C15 B:TFP204 3.8 39.2 1.0 C13 B:TFP204 3.8 36.4 1.0 C A:LEU112 4.0 30.5 1.0 N1 B:TFP204 4.1 32.5 1.0 F3 B:TFP204 4.2 39.4 1.0 C3 A:TFP204 4.2 60.8 1.0 C14 B:TFP204 4.2 37.0 1.0 C2 B:TFP204 4.3 29.4 1.0 CA A:LEU112 4.4 26.6 1.0 C4 B:TFP204 4.5 25.5 1.0 CB A:GLU114 4.6 47.8 1.0 C5 A:TFP204 4.7 63.2 1.0 CD1 A:LEU112 4.7 32.6 1.0 CG A:LEU112 4.8 34.5 1.0 C3 B:TFP204 4.8 27.9 1.0 F1 B:TFP204 4.9 41.0 1.0 N A:GLY113 4.9 35.5 1.0 N A:GLU114 4.9 30.3 1.0 C4 A:TFP204 5.0 61.9 1.0

Fluorine binding site 5 out of 12 in the Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains within 5.0Å range: probe atom residue distance (Å) B Occ A:F204 b:74.1 occ:1.00 F2 A:TFP204 0.0 74.1 1.0 C21 A:TFP204 1.4 73.0 1.0 F1 A:TFP204 2.2 73.7 1.0 F3 A:TFP204 2.2 75.6 1.0 C1 A:TFP204 2.4 69.3 1.0 C6 A:TFP204 3.1 65.1 1.0 C2 A:TFP204 3.3 66.2 1.0 F2 B:TFP204 3.4 50.2 1.0 CD1 A:LEU112 3.8 32.6 1.0 CB A:LEU112 4.1 26.0 1.0 C9 A:TFP203 4.2 51.4 1.0 C5 A:TFP204 4.4 63.2 1.0 C8 A:TFP203 4.5 55.5 1.0 C3 A:TFP204 4.5 60.8 1.0 CG A:LEU112 4.6 34.5 1.0 C21 B:TFP204 4.6 38.9 1.0 C1 B:TFP204 4.7 32.7 1.0 C6 B:TFP204 4.8 22.1 1.0 C17 A:TFP204 4.8 77.2 1.0 SD A:MET109 4.8 39.2 1.0 C4 A:TFP204 4.9 61.9 1.0

Fluorine binding site 6 out of 12 in the Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains within 5.0Å range: probe atom residue distance (Å) B Occ A:F204 b:75.6 occ:1.00 F3 A:TFP204 0.0 75.6 1.0 C21 A:TFP204 1.4 73.0 1.0 F1 A:TFP204 2.2 73.7 1.0 F2 A:TFP204 2.2 74.1 1.0 C1 A:TFP204 2.3 69.3 1.0 C6 A:TFP204 2.7 65.1 1.0 CB A:GLU114 3.1 47.8 1.0 C2 A:TFP204 3.6 66.2 1.0 CG A:GLU114 3.7 54.5 1.0 C5 A:TFP204 4.0 63.2 1.0 OE1 A:GLU114 4.1 72.1 1.0 C15 B:TFP204 4.1 39.2 1.0 CD A:GLU114 4.1 67.0 1.0 CA A:GLU114 4.3 35.2 1.0 CB A:LEU112 4.4 26.0 1.0 N A:GLU114 4.5 30.3 1.0 C9 A:TFP203 4.6 51.4 1.0 C3 A:TFP204 4.7 60.8 1.0 OH7 A:1PE205 4.7 40.9 1.0 SD A:MET109 4.7 39.2 1.0 O A:LEU112 4.8 45.1 1.0 C14 B:TFP204 4.8 37.0 1.0 C19 B:TFP204 4.8 31.1 1.0 F2 B:TFP204 4.8 50.2 1.0 C4 A:TFP204 4.9 61.9 1.0

Fluorine binding site 7 out of 12 in the Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains within 5.0Å range: probe atom residue distance (Å) B Occ B:F203 b:69.8 occ:1.00 F1 B:TFP203 0.0 69.8 1.0 C21 B:TFP203 1.4 62.9 1.0 F2 B:TFP203 2.2 57.5 1.0 F3 B:TFP203 2.3 56.6 1.0 C1 B:TFP203 2.4 59.1 1.0 C2 B:TFP203 3.0 57.0 1.0 SD B:MET109 3.4 63.4 1.0 C6 B:TFP203 3.5 55.0 1.0 C3 B:TFP203 4.3 50.2 1.0 CG B:MET109 4.4 29.1 1.0 C5 B:TFP203 4.7 52.1 1.0 CE B:MET109 4.7 38.7 1.0 CD1 B:LEU116 4.9 21.4 1.0 F1 B:TFP204 4.9 41.0 1.0

Fluorine binding site 8 out of 12 in the Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains within 5.0Å range: probe atom residue distance (Å) B Occ B:F203 b:57.5 occ:1.00 F2 B:TFP203 0.0 57.5 1.0 C21 B:TFP203 1.4 62.9 1.0 F1 B:TFP203 2.2 69.8 1.0 F3 B:TFP203 2.2 56.6 1.0 C1 B:TFP203 2.3 59.1 1.0 C6 B:TFP203 2.6 55.0 1.0 C2 B:TFP204 3.1 29.4 1.0 F1 B:TFP204 3.6 41.0 1.0 C3 B:TFP204 3.6 27.9 1.0 C2 B:TFP203 3.7 57.0 1.0 CE B:MET124 3.8 41.4 1.0 C5 B:TFP203 3.9 52.1 1.0 C1 B:TFP204 4.1 32.7 1.0 SD B:MET124 4.1 26.3 1.0 C21 B:TFP204 4.5 38.9 1.0 C3 B:TFP203 4.7 50.2 1.0 C14 B:TFP203 4.7 43.5 1.0 C4 B:TFP204 4.8 25.5 1.0 N1 B:TFP203 4.8 33.8 1.0 C4 B:TFP203 4.9 46.0 1.0

Fluorine binding site 9 out of 12 in the Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains within 5.0Å range: probe atom residue distance (Å) B Occ B:F203 b:56.6 occ:1.00 F3 B:TFP203 0.0 56.6 1.0 C21 B:TFP203 1.4 62.9 1.0 F2 B:TFP203 2.2 57.5 1.0 F1 B:TFP203 2.3 69.8 1.0 C1 B:TFP203 2.4 59.1 1.0 C6 B:TFP203 3.2 55.0 1.0 F1 B:TFP204 3.2 41.0 1.0 C2 B:TFP203 3.3 57.0 1.0 C21 B:TFP204 4.3 38.9 1.0 C2 B:TFP204 4.3 29.4 1.0 C5 B:TFP203 4.4 52.1 1.0 C3 B:TFP203 4.5 50.2 1.0 F3 B:TFP204 4.6 39.4 1.0 C1 B:TFP204 4.6 32.7 1.0 C4 B:TFP203 5.0 46.0 1.0

Fluorine binding site 10 out of 12 in the Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Tfp Bound in Alternate Orientations to Calcium-Saturated Calmodulin C- Domains within 5.0Å range: probe atom residue distance (Å) B Occ B:F204 b:41.0 occ:1.00 F1 B:TFP204 0.0 41.0 1.0 C21 B:TFP204 1.4 38.9 1.0 F2 B:TFP204 2.2 50.2 1.0 F3 B:TFP204 2.2 39.4 1.0 C1 B:TFP204 2.3 32.7 1.0 C2 B:TFP204 2.7 29.4 1.0 F3 B:TFP203 3.2 56.6 1.0 C6 B:TFP204 3.6 22.1 1.0 F2 B:TFP203 3.6 57.5 1.0 C21 B:TFP203 4.0 62.9 1.0 C3 B:TFP204 4.1 27.9 1.0 C5 B:TFP204 4.7 26.1 1.0 CD2 A:LEU112 4.7 40.8 1.0 F1 B:TFP203 4.9 69.8 1.0 F1 A:TFP204 4.9 73.7 1.0 C4 B:TFP204 4.9 25.5 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