Fluorine in PDB 4f2a: Crystal Structure of Cholestryl Esters Transfer Protein in Complex with Inhibitors

The structure of Crystal Structure of Cholestryl Esters Transfer Protein in Complex with Inhibitors, PDB code: 4f2a was solved by S.Liu, X.Qiu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.88 / 3.11
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.772, 69.915, 187.145, 90.00, 90.00, 90.00
R / Rfree (%)	18.3 / 23.9

The structure of Crystal Structure of Cholestryl Esters Transfer Protein in Complex with Inhibitors also contains other interesting chemical elements:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of Cholestryl Esters Transfer Protein in Complex with Inhibitors (pdb code 4f2a). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 7 binding sites of Fluorine where determined in the Crystal Structure of Cholestryl Esters Transfer Protein in Complex with Inhibitors, PDB code: 4f2a:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Fluorine binding site 1 out of 7 in the Crystal Structure of Cholestryl Esters Transfer Protein in Complex with Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Cholestryl Esters Transfer Protein in Complex with Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F610 b:0.0 occ:1.00 F1 A:0SF610 0.0 0.0 1.0 C21 A:0SF610 1.3 0.5 1.0 H18 A:0SF610 2.0 0.7 0.0 F2 A:0SF610 2.1 0.7 1.0 C20 A:0SF610 2.4 0.7 1.0 F3 A:0SF610 2.5 0.5 1.0 F4 A:0SF610 3.3 0.5 1.0 O2 A:0SF610 3.4 0.2 1.0 CG1 A:VAL198 4.1 81.9 1.0 CA A:VAL198 4.1 80.2 1.0 O A:VAL198 4.1 86.2 1.0 C18 A:0SF610 4.1 0.6 1.0 CG2 A:VAL198 4.2 83.0 1.0 H16 A:0SF610 4.2 0.7 0.0 CB A:VAL198 4.3 82.7 1.0 CB A:ARG201 4.4 83.5 1.0 CE2 A:PHE197 4.4 93.8 1.0 C17 A:0SF610 4.5 0.7 1.0 C A:VAL198 4.6 85.8 1.0 CG A:ARG201 4.6 99.7 1.0 C2 A:2OB605 4.6 92.7 1.0 CZ A:PHE441 4.8 0.2 1.0 CZ A:PHE197 4.8 93.0 1.0

Fluorine binding site 2 out of 7 in the Crystal Structure of Cholestryl Esters Transfer Protein in Complex with Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Cholestryl Esters Transfer Protein in Complex with Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F610 b:0.7 occ:1.00 F2 A:0SF610 0.0 0.7 1.0 C21 A:0SF610 1.3 0.5 1.0 H18 A:0SF610 2.0 0.7 0.0 F1 A:0SF610 2.1 0.0 1.0 C20 A:0SF610 2.4 0.7 1.0 F4 A:0SF610 2.6 0.5 1.0 H16 A:0SF610 2.6 0.7 0.0 C17 A:0SF610 3.3 0.7 1.0 F3 A:0SF610 3.3 0.5 1.0 CZ A:PHE441 3.4 0.2 1.0 O2 A:0SF610 3.4 0.2 1.0 CE2 A:PHE441 3.5 0.4 1.0 C2 A:2OB605 3.6 92.7 1.0 C18 A:0SF610 3.7 0.6 1.0 C46 A:2OB605 4.2 79.6 1.0 O1 A:2OB605 4.3 93.8 1.0 C48 A:2OB605 4.4 92.2 1.0 C16 A:0SF610 4.4 0.9 1.0 CE1 A:PHE441 4.5 0.6 1.0 O2 A:2OB605 4.6 95.9 1.0 C3 A:2OB605 4.6 91.8 1.0 C1 A:2OB605 4.6 98.2 1.0 CD2 A:PHE441 4.7 0.9 1.0 H15 A:0SF610 4.7 0.9 0.0 C47 A:2OB605 4.9 84.7 1.0 C19 A:0SF610 4.9 0.4 1.0

Fluorine binding site 3 out of 7 in the Crystal Structure of Cholestryl Esters Transfer Protein in Complex with Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Cholestryl Esters Transfer Protein in Complex with Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F610 b:0.5 occ:1.00 F3 A:0SF610 0.0 0.5 1.0 C20 A:0SF610 1.3 0.7 1.0 F4 A:0SF610 2.1 0.5 1.0 O2 A:0SF610 2.1 0.2 1.0 C21 A:0SF610 2.4 0.5 1.0 F1 A:0SF610 2.5 0.0 1.0 H18 A:0SF610 3.2 0.7 0.0 O A:VAL198 3.2 86.2 1.0 N A:ALA202 3.2 80.0 1.0 F2 A:0SF610 3.3 0.7 1.0 CA A:ALA202 3.4 79.7 1.0 C18 A:0SF610 3.4 0.6 1.0 C A:ARG201 3.5 84.1 1.0 CB A:ALA202 3.6 80.0 1.0 CB A:ARG201 3.8 83.5 1.0 O A:ARG201 3.9 82.6 1.0 H16 A:0SF610 4.1 0.7 0.0 C17 A:0SF610 4.2 0.7 1.0 CG A:ARG201 4.2 99.7 1.0 H2 A:0SF610 4.2 0.0 0.0 CA A:ARG201 4.2 83.4 1.0 CD1 A:ILE205 4.2 94.1 1.0 C A:VAL198 4.2 85.8 1.0 H6 A:0SF610 4.3 0.5 0.0 H17 A:0SF610 4.3 0.5 0.0 C19 A:0SF610 4.4 0.4 1.0 H3 A:0SF610 4.5 0.0 0.0 CG1 A:VAL198 4.5 81.9 1.0 CA A:VAL198 4.6 80.2 1.0 H7 A:0SF610 4.7 0.9 0.0 C1 A:0SF610 4.8 0.1 1.0 CG1 A:ILE205 4.9 87.5 1.0 N A:ARG201 4.9 84.4 1.0 C A:ALA202 4.9 83.8 1.0

Fluorine binding site 4 out of 7 in the Crystal Structure of Cholestryl Esters Transfer Protein in Complex with Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Cholestryl Esters Transfer Protein in Complex with Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F610 b:0.5 occ:1.00 F4 A:0SF610 0.0 0.5 1.0 C20 A:0SF610 1.3 0.7 1.0 F3 A:0SF610 2.1 0.5 1.0 O2 A:0SF610 2.2 0.2 1.0 C21 A:0SF610 2.5 0.5 1.0 H16 A:0SF610 2.5 0.7 0.0 F2 A:0SF610 2.6 0.7 1.0 C18 A:0SF610 2.9 0.6 1.0 C17 A:0SF610 3.0 0.7 1.0 H18 A:0SF610 3.2 0.7 0.0 F1 A:0SF610 3.3 0.0 1.0 H3 A:0SF610 3.3 0.0 0.0 H6 A:0SF610 3.4 0.5 0.0 CD1 A:ILE205 3.5 94.1 1.0 H2 A:0SF610 3.9 0.0 0.0 C1 A:0SF610 3.9 0.1 1.0 C2 A:0SF610 4.1 0.5 1.0 C19 A:0SF610 4.2 0.4 1.0 CZ A:PHE441 4.3 0.2 1.0 C16 A:0SF610 4.4 0.9 1.0 C44 A:2OB605 4.4 70.4 1.0 H5 A:0SF610 4.5 0.5 0.0 H17 A:0SF610 4.6 0.5 0.0 CA A:ALA202 4.7 79.7 1.0 C46 A:2OB605 4.7 79.6 1.0 CG1 A:ILE205 4.7 87.5 1.0 CB A:ALA202 4.7 80.0 1.0 CE1 A:PHE441 4.8 0.6 1.0 H15 A:0SF610 4.9 0.9 0.0 H7 A:0SF610 4.9 0.9 0.0 H4 A:0SF610 5.0 0.0 0.0 N A:ALA202 5.0 80.0 1.0

Fluorine binding site 5 out of 7 in the Crystal Structure of Cholestryl Esters Transfer Protein in Complex with Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Cholestryl Esters Transfer Protein in Complex with Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F610 b:0.4 occ:1.00 F5 A:0SF610 0.0 0.4 1.0 C24 A:0SF610 1.3 0.7 1.0 F7 A:0SF610 2.1 0.1 1.0 F6 A:0SF610 2.1 0.7 1.0 C23 A:0SF610 2.5 99.8 1.0 H19 A:0SF610 2.6 98.1 0.0 O3 A:0SF610 2.9 99.2 1.0 C22 A:0SF610 2.9 98.2 1.0 H20 A:0SF610 3.1 98.1 0.0 C18 A:2OB605 3.3 87.7 1.0 H21 A:0SF610 3.3 99.0 0.0 H1 A:0SF610 3.4 99.7 0.0 CD1 A:LEU228 3.7 70.9 1.0 C8 A:2OB605 3.7 99.8 1.0 CD2 A:LEU228 4.0 72.9 1.0 CG2 A:ILE15 4.1 63.8 1.0 CG A:LEU228 4.2 70.7 1.0 C14 A:2OB605 4.2 97.2 1.0 C15 A:2OB605 4.2 97.8 1.0 N3 A:0SF610 4.3 97.7 1.0 C13 A:2OB605 4.3 93.6 1.0 C7 A:2OB605 4.4 0.9 1.0 CD2 A:LEU129 4.4 85.0 1.0 H12 A:0SF610 4.5 0.7 0.0 C19 A:2OB605 4.7 0.1 1.0 C9 A:2OB605 4.8 0.9 1.0 C11 A:2OB605 5.0 98.9 1.0 C13 A:0SF610 5.0 0.7 1.0

Fluorine binding site 6 out of 7 in the Crystal Structure of Cholestryl Esters Transfer Protein in Complex with Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Cholestryl Esters Transfer Protein in Complex with Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F610 b:0.7 occ:1.00 F6 A:0SF610 0.0 0.7 1.0 C24 A:0SF610 1.3 0.7 1.0 F5 A:0SF610 2.1 0.4 1.0 F7 A:0SF610 2.1 0.1 1.0 C23 A:0SF610 2.4 99.8 1.0 H21 A:0SF610 2.6 99.0 0.0 H1 A:0SF610 2.7 99.7 0.0 O3 A:0SF610 2.8 99.2 1.0 CD1 A:LEU228 3.3 70.9 1.0 CD2 A:LEU129 3.4 85.0 1.0 C22 A:0SF610 3.7 98.2 1.0 H20 A:0SF610 4.0 98.1 0.0 H19 A:0SF610 4.0 98.1 0.0 CG2 A:VAL136 4.2 82.8 1.0 CB A:PRO221 4.3 80.8 1.0 CG A:PRO221 4.3 85.0 1.0 CG A:LEU228 4.4 70.7 1.0 CB A:SER230 4.4 71.5 1.0 C18 A:2OB605 4.5 87.7 1.0 OG A:SER230 4.6 75.2 1.0 CG A:LEU129 4.8 81.2 1.0 CD2 A:LEU228 4.8 72.9 1.0 N3 A:0SF610 4.9 97.7 1.0 CG1 A:VAL136 4.9 81.3 1.0

Fluorine binding site 7 out of 7 in the Crystal Structure of Cholestryl Esters Transfer Protein in Complex with Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of Cholestryl Esters Transfer Protein in Complex with Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F610 b:0.1 occ:1.00 F7 A:0SF610 0.0 0.1 1.0 C24 A:0SF610 1.3 0.7 1.0 F5 A:0SF610 2.1 0.4 1.0 F6 A:0SF610 2.1 0.7 1.0 C23 A:0SF610 2.4 99.8 1.0 H20 A:0SF610 2.6 98.1 0.0 H1 A:0SF610 2.7 99.7 0.0 C22 A:0SF610 3.0 98.2 1.0 C18 A:2OB605 3.1 87.7 1.0 H19 A:0SF610 3.4 98.1 0.0 O3 A:0SF610 3.6 99.2 1.0 CG1 A:VAL136 3.8 81.3 1.0 H21 A:0SF610 3.9 99.0 0.0 CG2 A:VAL136 3.9 82.8 1.0 CD2 A:LEU129 4.0 85.0 1.0 N1 A:0SF610 4.0 92.2 1.0 N3 A:0SF610 4.3 97.7 1.0 CB A:VAL136 4.4 82.7 1.0 C13 A:2OB605 4.6 93.6 1.0 C12 A:0SF610 4.7 92.9 1.0 C8 A:2OB605 5.0 99.8 1.0 H11 A:0SF610 5.0 94.2 0.0 CD1 A:LEU228 5.0 70.9 1.0

S.Liu, A.Mistry, J.M.Reynolds, D.B.Lloyd, M.C.Griffor, D.A.Perry, R.B.Ruggeri, R.W.Clark, X.Qiu. Crystal Structures of Cholesteryl Ester Transfer Protein in Complex with Inhibitors. J.Biol.Chem. V. 287 37321 2012.
ISSN: ISSN 0021-9258
PubMed: 22961980
DOI: 10.1074/JBC.M112.380063