Fluorine in PDB 1lin: Calmodulin Complexed with Trifluoperazine (1:4 Complex)

The structure of Calmodulin Complexed with Trifluoperazine (1:4 Complex), PDB code: 1lin was solved by M.Vandonselaar, R.A.Hickie, J.W.Quail, L.T.J.Delbaere, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	10.00 / 2.00
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	40.660, 40.660, 177.400, 90.00, 90.00, 120.00
R / Rfree (%)	22 / n/a

The structure of Calmodulin Complexed with Trifluoperazine (1:4 Complex) also contains other interesting chemical elements:

Calcium

(Ca)

4 atoms

Pages:

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

Binding sites:

The binding sites of Fluorine atom in the Calmodulin Complexed with Trifluoperazine (1:4 Complex) (pdb code 1lin). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 12 binding sites of Fluorine where determined in the Calmodulin Complexed with Trifluoperazine (1:4 Complex), PDB code: 1lin:
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 Calmodulin Complexed with Trifluoperazine (1:4 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 (1:4 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:F153 b:26.5 occ:0.88 F1 A:TFP153 0.0 26.5 0.9 C21 A:TFP153 1.3 23.8 0.9 F3 A:TFP153 2.0 23.1 0.9 F2 A:TFP153 2.0 25.6 0.9 C1 A:TFP153 2.3 20.1 0.9 C2 A:TFP153 2.8 17.3 0.9 C6 A:TFP153 3.5 18.1 0.9 CD1 A:ILE100 3.7 13.6 1.0 CG2 A:ILE100 3.8 8.0 1.0 CD2 A:LEU105 4.0 4.7 0.5 C3 A:TFP153 4.1 18.2 0.9 CD1 A:PHE92 4.3 14.2 1.0 CE1 A:PHE92 4.4 15.8 1.0 CG A:LEU105 4.4 7.3 0.5 CB A:ILE100 4.5 11.2 1.0 CG A:PHE92 4.5 13.0 1.0 CG2 A:VAL136 4.7 15.1 1.0 CG1 A:ILE100 4.7 10.4 1.0 C5 A:TFP153 4.7 18.1 0.9 CE1 A:PHE141 4.7 18.3 1.0 CZ A:PHE92 4.7 16.3 1.0 CD1 A:PHE141 4.8 16.3 1.0 CB A:LEU105 4.8 8.3 0.5 CD2 A:PHE92 4.8 15.1 1.0 CB A:VAL136 4.9 14.5 1.0 C4 A:TFP153 4.9 17.5 0.9 CE2 A:PHE92 5.0 17.4 1.0

Fluorine binding site 2 out of 12 in the Calmodulin Complexed with Trifluoperazine (1:4 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 (1:4 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:F153 b:25.6 occ:0.88 F2 A:TFP153 0.0 25.6 0.9 C21 A:TFP153 1.3 23.8 0.9 F3 A:TFP153 1.9 23.1 0.9 F1 A:TFP153 2.0 26.5 0.9 C1 A:TFP153 2.4 20.1 0.9 C6 A:TFP153 3.1 18.1 0.9 C2 A:TFP153 3.4 17.3 0.9 SD A:MET144 3.7 38.0 1.0 CG1 A:VAL136 3.7 10.9 1.0 CG2 A:VAL136 3.8 15.1 1.0 CD1 A:PHE141 4.0 16.3 1.0 CB A:ALA128 4.0 14.3 1.0 CB A:VAL136 4.0 14.5 1.0 CD1 A:ILE100 4.2 13.6 1.0 CE A:MET144 4.2 38.1 1.0 CE1 A:PHE141 4.3 18.3 1.0 C5 A:TFP153 4.4 18.1 0.9 C3 A:TFP153 4.6 18.2 0.9 C4 A:TFP153 5.0 17.5 0.9

Fluorine binding site 3 out of 12 in the Calmodulin Complexed with Trifluoperazine (1:4 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 (1:4 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:F153 b:23.1 occ:0.88 F3 A:TFP153 0.0 23.1 0.9 C21 A:TFP153 1.3 23.8 0.9 F2 A:TFP153 1.9 25.6 0.9 F1 A:TFP153 2.0 26.5 0.9 C1 A:TFP153 2.4 20.1 0.9 C6 A:TFP153 2.9 18.1 0.9 CG2 A:VAL136 3.5 15.1 1.0 C2 A:TFP153 3.5 17.3 0.9 CD1 A:ILE125 4.0 17.9 1.0 CB A:ALA128 4.1 14.3 1.0 O A:MET124 4.2 13.9 1.0 C5 A:TFP153 4.2 18.1 0.9 CB A:VAL136 4.3 14.5 1.0 CA A:ILE125 4.4 18.3 1.0 C A:MET124 4.6 13.8 1.0 CG1 A:VAL136 4.6 10.9 1.0 CG A:LEU105 4.6 7.3 0.5 CG2 A:ILE100 4.7 8.0 1.0 C3 A:TFP153 4.7 18.2 0.9 N A:ILE125 4.7 13.9 1.0 CD2 A:LEU105 4.7 4.7 0.5 CG1 A:ILE125 4.8 20.6 1.0 SD A:MET144 5.0 38.0 1.0 C4 A:TFP153 5.0 17.5 0.9

Fluorine binding site 4 out of 12 in the Calmodulin Complexed with Trifluoperazine (1:4 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 (1:4 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:F154 b:45.8 occ:0.85 F1 A:TFP154 0.0 45.8 0.8 C21 A:TFP154 1.3 44.8 0.8 F3 A:TFP154 2.1 49.9 0.8 F2 A:TFP154 2.1 50.1 0.8 C1 A:TFP154 2.3 38.4 0.8 C6 A:TFP154 2.6 35.1 0.8 SD A:MET109 3.3 28.9 1.0 C2 A:TFP154 3.5 33.0 0.8 CE A:MET109 3.8 29.4 1.0 C5 A:TFP154 4.0 33.2 0.8 CE A:MET124 4.1 19.5 1.0 CD1 A:LEU18 4.2 31.0 1.0 C3 A:TFP154 4.6 32.2 0.8 S A:TFP153 4.7 21.2 0.9 C3 A:TFP155 4.7 35.2 0.7 C13 A:TFP154 4.8 37.9 0.8 C4 A:TFP154 4.8 32.0 0.8 CG A:GLU114 4.8 48.5 1.0 N1 A:TFP154 4.9 35.0 0.8 C8 A:TFP153 4.9 19.8 0.9 CG A:MET109 4.9 23.4 1.0

Fluorine binding site 5 out of 12 in the Calmodulin Complexed with Trifluoperazine (1:4 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 (1:4 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:F154 b:50.1 occ:0.85 F2 A:TFP154 0.0 50.1 0.8 C21 A:TFP154 1.3 44.8 0.8 F3 A:TFP154 2.1 49.9 0.8 F1 A:TFP154 2.1 45.8 0.8 C1 A:TFP154 2.1 38.4 0.8 C2 A:TFP154 2.9 33.0 0.8 C6 A:TFP154 2.9 35.1 0.8 CD1 A:LEU18 3.3 31.0 1.0 CG A:LEU18 3.6 31.2 1.0 CA A:ALA15 3.9 21.8 1.0 C3 A:TFP154 4.1 32.2 0.8 C5 A:TFP154 4.1 33.2 0.8 N A:ALA15 4.2 21.3 1.0 OE1 A:GLU114 4.2 51.0 1.0 CG A:GLU14 4.2 31.8 1.0 CB A:ALA15 4.4 19.0 1.0 O A:GLU14 4.4 23.3 1.0 CD A:GLU114 4.5 47.5 1.0 C A:GLU14 4.5 21.6 1.0 CD2 A:LEU18 4.6 34.1 1.0 C4 A:TFP154 4.6 32.0 0.8 CB A:LEU18 4.7 27.3 1.0 CG A:GLU114 4.8 48.5 1.0 SD A:MET109 4.9 28.9 1.0 OE2 A:GLU114 4.9 47.5 1.0

Fluorine binding site 6 out of 12 in the Calmodulin Complexed with Trifluoperazine (1:4 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 (1:4 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:F154 b:49.9 occ:0.85 F3 A:TFP154 0.0 49.9 0.8 C21 A:TFP154 1.3 44.8 0.8 F1 A:TFP154 2.1 45.8 0.8 F2 A:TFP154 2.1 50.1 0.8 C1 A:TFP154 2.4 38.4 0.8 C2 A:TFP154 2.8 33.0 0.8 C3 A:TFP155 3.2 35.2 0.7 C6 A:TFP154 3.5 35.1 0.8 C2 A:TFP155 3.9 36.4 0.7 C4 A:TFP155 3.9 34.4 0.7 S A:TFP155 4.0 31.9 0.7 CB A:ALA15 4.1 19.0 1.0 C3 A:TFP154 4.1 32.2 0.8 CA A:ALA15 4.3 21.8 1.0 S A:TFP153 4.4 21.2 0.9 C5 A:TFP154 4.6 33.2 0.8 CD1 A:LEU18 4.6 31.0 1.0 C8 A:TFP153 4.7 19.8 0.9 N A:ALA15 4.9 21.3 1.0 C4 A:TFP154 4.9 32.0 0.8 C7 A:TFP155 5.0 31.1 0.7

Fluorine binding site 7 out of 12 in the Calmodulin Complexed with Trifluoperazine (1:4 Complex)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Calmodulin Complexed with Trifluoperazine (1:4 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:F155 b:42.0 occ:0.68 F1 A:TFP155 0.0 42.0 0.7 C21 A:TFP155 1.3 40.7 0.7 F2 A:TFP155 2.0 42.5 0.7 F3 A:TFP155 2.1 43.2 0.7 C1 A:TFP155 2.4 37.3 0.7 C2 A:TFP155 2.7 36.4 0.7 CZ A:PHE92 3.5 16.3 1.0 C6 A:TFP155 3.6 33.1 0.7 CE2 A:PHE92 3.7 17.4 1.0 O A:HOH215 3.7 45.9 1.0 O A:HOH217 4.0 48.0 1.0 C3 A:TFP155 4.1 35.2 0.7 O A:HOH216 4.4 51.7 1.0 C3 A:TFP153 4.5 18.2 0.9 C5 A:TFP155 4.8 34.2 0.7 CE1 A:PHE92 4.8 15.8 1.0 C4 A:TFP155 5.0 34.4 0.7 C2 A:TFP153 5.0 17.3 0.9

Fluorine binding site 8 out of 12 in the Calmodulin Complexed with Trifluoperazine (1:4 Complex)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of Calmodulin Complexed with Trifluoperazine (1:4 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:F155 b:42.5 occ:0.68 F2 A:TFP155 0.0 42.5 0.7 C21 A:TFP155 1.3 40.7 0.7 F3 A:TFP155 2.0 43.2 0.7 F1 A:TFP155 2.0 42.0 0.7 C1 A:TFP155 2.3 37.3 0.7 C6 A:TFP155 2.9 33.1 0.7 CE A:MET145 3.3 42.6 1.0 C2 A:TFP155 3.4 36.4 0.7 SD A:MET145 3.9 40.9 1.0 C5 A:TFP155 4.2 34.2 0.7 CE A:MET144 4.2 38.1 1.0 O A:HOH215 4.3 45.9 1.0 CE2 A:PHE92 4.5 17.4 1.0 O A:HOH216 4.6 51.7 1.0 C3 A:TFP155 4.6 35.2 0.7 CZ A:PHE92 4.8 16.3 1.0 CZ A:PHE141 4.8 18.7 1.0 C4 A:TFP155 4.9 34.4 0.7 C3 A:TFP153 5.0 18.2 0.9

Fluorine binding site 9 out of 12 in the Calmodulin Complexed with Trifluoperazine (1:4 Complex)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of Calmodulin Complexed with Trifluoperazine (1:4 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:F155 b:43.2 occ:0.68 F3 A:TFP155 0.0 43.2 0.7 C21 A:TFP155 1.3 40.7 0.7 F2 A:TFP155 2.0 42.5 0.7 F1 A:TFP155 2.1 42.0 0.7 C1 A:TFP155 2.3 37.3 0.7 C6 A:TFP155 2.9 33.1 0.7 C3 A:TFP153 3.1 18.2 0.9 C2 A:TFP155 3.4 36.4 0.7 C2 A:TFP153 3.4 17.3 0.9 CE A:MET144 3.5 38.1 1.0 CZ A:PHE92 3.6 16.3 1.0 CE2 A:PHE92 3.7 17.4 1.0 C4 A:TFP153 4.1 17.5 0.9 C5 A:TFP155 4.2 34.2 0.7 C1 A:TFP153 4.5 20.1 0.9 C3 A:TFP155 4.5 35.2 0.7 CE1 A:PHE141 4.6 18.3 1.0 S A:TFP153 4.6 21.2 0.9 CE A:MET145 4.7 42.6 1.0 CE1 A:PHE92 4.8 15.8 1.0 SD A:MET145 4.8 40.9 1.0 CD2 A:PHE92 4.8 15.1 1.0 CZ A:PHE141 4.9 18.7 1.0 SD A:MET144 4.9 38.0 1.0 C4 A:TFP155 4.9 34.4 0.7

Fluorine binding site 10 out of 12 in the Calmodulin Complexed with Trifluoperazine (1:4 Complex)


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of Calmodulin Complexed with Trifluoperazine (1:4 Complex) within 5.0Å range: probe atom residue distance (Å) B Occ A:F156 b:56.0 occ:0.74 F1 A:TFP156 0.0 56.0 0.7 C21 A:TFP156 1.3 54.9 0.7 F3 A:TFP156 2.0 53.8 0.7 F2 A:TFP156 2.0 55.2 0.7 C1 A:TFP156 2.2 54.7 0.7 C2 A:TFP156 2.8 53.7 0.7 C6 A:TFP156 3.3 56.1 0.7 CD1 A:ILE52 3.7 31.6 1.0 CG2 A:ILE27 3.8 16.4 1.0 CD1 A:LEU32 3.9 20.6 1.0 CD2 A:LEU32 3.9 18.7 1.0 CG1 A:ILE63 4.0 18.6 1.0 C3 A:TFP156 4.1 55.2 0.7 CD1 A:ILE27 4.2 16.0 1.0 CB A:ILE27 4.3 17.6 1.0 CG A:LEU32 4.3 21.3 1.0 C5 A:TFP156 4.4 59.7 0.7 CB A:ILE63 4.5 19.2 1.0 CB A:LEU32 4.5 16.8 1.0 C4 A:TFP156 4.8 59.0 0.7 CG2 A:ILE63 4.9 19.1 1.0 CD2 A:PHE19 4.9 22.3 1.0 CG1 A:ILE27 4.9 15.9 1.0 CG1 A:ILE52 4.9 31.3 1.0

M.Vandonselaar, R.A.Hickie, J.W.Quail, L.T.Delbaere. Trifluoperazine-Induced Conformational Change in Ca(2+)-Calmodulin. Nat.Struct.Biol. V. 1 795 1994.
ISSN: ISSN 1072-8368
PubMed: 7634090
DOI: 10.1038/NSB1194-795