Fluorine in PDB 1a29: Calmodulin Complexed with Trifluoperazine (1:2 Complex)

The structure of Calmodulin Complexed with Trifluoperazine (1:2 Complex), PDB code: 1a29 was solved by Zs.Bocskei, V.Harmat, B.G.Vertessy, J.Ovadi, G.Naray-Szabo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	59.19 / 2.74
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	40.750, 40.750, 177.570, 90.00, 90.00, 120.00
R / Rfree (%)	19.7 / 26.5

The structure of Calmodulin Complexed with Trifluoperazine (1:2 Complex) also contains other interesting chemical elements:

Calcium

(Ca)

4 atoms

The binding sites of Fluorine atom in the Calmodulin Complexed with Trifluoperazine (1:2 Complex) (pdb code 1a29). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Calmodulin Complexed with Trifluoperazine (1:2 Complex), PDB code: 1a29:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in the Calmodulin Complexed with Trifluoperazine (1:2 Complex)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Calmodulin Complexed with Trifluoperazine (1:2 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:F153 b:32.2 occ:0.85 F1 A:TFP153 0.0 32.2 0.8 C21 A:TFP153 1.3 32.2 0.8 F2 A:TFP153 2.0 32.2 0.8 F3 A:TFP153 2.1 32.2 0.8 C1 A:TFP153 2.3 32.2 0.8 C2 A:TFP153 2.9 32.2 0.8 CG A:LEU105 3.4 26.7 1.0 C6 A:TFP153 3.5 32.2 0.8 CD1 A:LEU105 3.7 26.7 1.0 CG2 A:ILE100 3.8 2.0 1.0 CD1 A:ILE100 4.0 2.0 1.0 CD2 A:LEU105 4.2 26.7 1.0 C3 A:TFP153 4.2 32.2 0.8 CB A:LEU105 4.4 26.7 1.0 CD1 A:ILE125 4.5 27.1 1.0 CB A:ILE100 4.5 2.0 1.0 CD1 A:PHE92 4.5 20.1 1.0 CE1 A:PHE92 4.6 20.1 1.0 C5 A:TFP153 4.7 32.2 0.8 CG2 A:VAL136 4.8 21.9 1.0 CG A:PHE92 4.8 20.1 1.0 CG1 A:ILE100 4.9 2.0 1.0 C4 A:TFP153 4.9 32.2 0.8

Fluorine binding site 2 out of 6 in the Calmodulin Complexed with Trifluoperazine (1:2 Complex)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Calmodulin Complexed with Trifluoperazine (1:2 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:F153 b:32.2 occ:0.85 F2 A:TFP153 0.0 32.2 0.8 C21 A:TFP153 1.3 32.2 0.8 F1 A:TFP153 2.0 32.2 0.8 F3 A:TFP153 2.0 32.2 0.8 C1 A:TFP153 2.3 32.2 0.8 C2 A:TFP153 3.0 32.2 0.8 C6 A:TFP153 3.3 32.2 0.8 CE1 A:PHE141 3.4 24.4 1.0 CD1 A:PHE141 3.4 24.4 1.0 CD1 A:ILE100 3.6 2.0 1.0 CE A:MET144 3.7 53.4 1.0 SD A:MET144 4.0 53.4 1.0 C3 A:TFP153 4.2 32.2 0.8 C5 A:TFP153 4.5 32.2 0.8 CG1 A:VAL136 4.5 21.9 1.0 CZ A:PHE141 4.7 24.4 1.0 CG A:PHE141 4.7 24.4 1.0 CG2 A:VAL136 4.7 21.9 1.0 CB A:VAL136 4.8 21.9 1.0 C4 A:TFP153 4.8 32.2 0.8 CG2 A:ILE100 4.8 2.0 1.0 CG1 A:ILE100 4.9 2.0 1.0

Fluorine binding site 3 out of 6 in the Calmodulin Complexed with Trifluoperazine (1:2 Complex)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Calmodulin Complexed with Trifluoperazine (1:2 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:F153 b:32.2 occ:0.85 F3 A:TFP153 0.0 32.2 0.8 C21 A:TFP153 1.3 32.2 0.8 F2 A:TFP153 2.0 32.2 0.8 F1 A:TFP153 2.1 32.2 0.8 C1 A:TFP153 2.3 32.2 0.8 C6 A:TFP153 2.7 32.2 0.8 CG2 A:VAL136 3.5 21.9 1.0 C2 A:TFP153 3.6 32.2 0.8 CB A:ALA128 3.8 22.8 1.0 C5 A:TFP153 4.1 32.2 0.8 CB A:VAL136 4.2 21.9 1.0 SD A:MET144 4.2 53.4 1.0 O A:MET124 4.2 26.1 1.0 CD1 A:ILE125 4.3 27.1 1.0 CG1 A:VAL136 4.4 21.9 1.0 CD1 A:LEU105 4.6 26.7 1.0 C3 A:TFP153 4.7 32.2 0.8 CE A:MET144 4.7 53.4 1.0 CD1 A:ILE100 4.8 2.0 1.0 CA A:ILE125 4.8 27.6 1.0 C13 A:TFP153 4.8 82.4 0.8 C A:MET124 4.9 28.2 1.0 CG A:LEU105 4.9 26.7 1.0 C4 A:TFP153 4.9 32.2 0.8

Fluorine binding site 4 out of 6 in the Calmodulin Complexed with Trifluoperazine (1:2 Complex)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Calmodulin Complexed with Trifluoperazine (1:2 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:F154 b:50.3 occ:0.58 F1 A:TFP154 0.0 50.3 0.6 C21 A:TFP154 1.3 50.3 0.6 F2 A:TFP154 2.0 50.3 0.6 F3 A:TFP154 2.0 50.3 0.6 C1 A:TFP154 2.3 50.3 0.6 C2 A:TFP154 2.9 50.3 0.6 C6 A:TFP154 3.5 50.3 0.6 CB A:ALA15 3.7 25.7 1.0 CA A:ALA15 3.7 23.2 1.0 CD1 A:LEU18 3.9 37.9 1.0 N A:ALA15 4.1 23.2 1.0 C3 A:TFP154 4.2 50.3 0.6 C A:GLU14 4.7 29.6 1.0 C5 A:TFP154 4.7 50.3 0.6 CG A:LEU18 4.7 37.9 1.0 O A:GLU14 4.8 67.5 1.0 CG A:GLU14 4.9 67.5 1.0 C4 A:TFP154 5.0 50.3 0.6

Fluorine binding site 5 out of 6 in the Calmodulin Complexed with Trifluoperazine (1:2 Complex)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Calmodulin Complexed with Trifluoperazine (1:2 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:F154 b:50.3 occ:0.58 F2 A:TFP154 0.0 50.3 0.6 C21 A:TFP154 1.3 50.3 0.6 F1 A:TFP154 2.0 50.3 0.6 F3 A:TFP154 2.0 50.3 0.6 C1 A:TFP154 2.3 50.3 0.6 C2 A:TFP154 3.1 50.3 0.6 S A:TFP153 3.2 32.2 0.8 C6 A:TFP154 3.3 50.3 0.6 C8 A:TFP153 3.3 32.2 0.8 C7 A:TFP153 3.8 32.2 0.8 C3 A:TFP154 4.2 50.3 0.6 CE A:MET124 4.4 26.1 1.0 C5 A:TFP154 4.4 50.3 0.6 C9 A:TFP153 4.5 32.2 0.8 C4 A:TFP153 4.7 32.2 0.8 C4 A:TFP154 4.7 50.3 0.6 CB A:ALA15 4.8 25.7 1.0

Fluorine binding site 6 out of 6 in the Calmodulin Complexed with Trifluoperazine (1:2 Complex)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Calmodulin Complexed with Trifluoperazine (1:2 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:F154 b:50.3 occ:0.58 F3 A:TFP154 0.0 50.3 0.6 C21 A:TFP154 1.3 50.3 0.6 F2 A:TFP154 2.0 50.3 0.6 F1 A:TFP154 2.0 50.3 0.6 C1 A:TFP154 2.3 50.3 0.6 C6 A:TFP154 2.7 50.3 0.6 SD A:MET109 3.6 39.7 1.0 C2 A:TFP154 3.6 50.3 0.6 CE A:MET124 4.1 26.1 1.0 C5 A:TFP154 4.2 50.3 0.6 CD1 A:LEU18 4.4 37.9 1.0 CE A:MET109 4.4 39.7 1.0 S A:TFP153 4.5 32.2 0.8 C8 A:TFP153 4.6 32.2 0.8 C3 A:TFP154 4.7 50.3 0.6 C4 A:TFP154 4.9 50.3 0.6 OE1 A:GLU114 5.0 41.1 1.0 CD A:GLU114 5.0 41.1 1.0

B.G.Vertessy, V.Harmat, Z.Bocskei, G.Naray-Szabo, F.Orosz, J.Ovadi. Simultaneous Binding of Drugs with Different Chemical Structures to CA2+-Calmodulin: Crystallographic and Spectroscopic Studies. Biochemistry V. 37 15300 1998.
ISSN: ISSN 0006-2960
PubMed: 9799490
DOI: 10.1021/BI980795A