Fluorine in PDB 2q6c: Design and Synthesis of Novel, Conformationally Restricted Hmg-Coa Reductase Inhibitors

All present enzymatic activity of Design and Synthesis of Novel, Conformationally Restricted Hmg-Coa Reductase Inhibitors:
1.1.1.34;

The structure of Design and Synthesis of Novel, Conformationally Restricted Hmg-Coa Reductase Inhibitors, PDB code: 2q6c was solved by A.Pavlovsky, J.A.Pfefferkorn, M.S.Harris, B.C.Finzel, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	82.816, 135.367, 83.121, 90.00, 97.02, 90.00
R / Rfree (%)	21.7 / 25.2

The binding sites of Fluorine atom in the Design and Synthesis of Novel, Conformationally Restricted Hmg-Coa Reductase Inhibitors (pdb code 2q6c). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 4 binding sites of Fluorine where determined in the Design and Synthesis of Novel, Conformationally Restricted Hmg-Coa Reductase Inhibitors, PDB code: 2q6c:
Jump to Fluorine binding site number: 1; 2; 3; 4;

Fluorine binding site 1 out of 4 in the Design and Synthesis of Novel, Conformationally Restricted Hmg-Coa Reductase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Design and Synthesis of Novel, Conformationally Restricted Hmg-Coa Reductase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F3002 b:37.1 occ:1.00 F1 A:HR13002 0.0 37.1 1.0 C30 A:HR13002 1.3 36.0 1.0 C24 A:HR13002 2.4 35.9 1.0 C15 A:HR13002 2.4 35.6 1.0 NE A:ARG590 2.8 21.2 1.0 CZ A:ARG590 2.9 21.7 1.0 NH2 A:ARG590 3.1 21.8 1.0 CG1 A:VAL683 3.3 22.1 1.0 OG A:SER661 3.5 29.1 1.0 CD A:ARG590 3.6 20.9 1.0 C21 A:HR13002 3.6 35.4 1.0 C18 A:HR13002 3.6 35.2 1.0 NH1 A:ARG590 3.7 21.4 1.0 CG2 A:VAL683 4.0 22.0 1.0 C27 A:HR13002 4.1 34.7 1.0 CB A:SER684 4.2 19.5 1.0 CB A:SER661 4.2 28.5 1.0 CB A:VAL683 4.2 21.6 1.0 CG A:ARG590 4.3 20.6 1.0 C A:VAL683 4.3 20.8 1.0 N A:SER684 4.4 20.1 1.0 O A:VAL683 4.4 20.4 1.0 CA A:SER684 4.8 19.6 1.0 O A:HOH3021 4.9 39.7 1.0 CA A:VAL683 4.9 21.4 1.0

Fluorine binding site 2 out of 4 in the Design and Synthesis of Novel, Conformationally Restricted Hmg-Coa Reductase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Design and Synthesis of Novel, Conformationally Restricted Hmg-Coa Reductase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:F3001 b:38.6 occ:1.00 F1 B:HR13001 0.0 38.6 1.0 C30 B:HR13001 1.3 37.6 1.0 C24 B:HR13001 2.4 37.4 1.0 C15 B:HR13001 2.4 37.5 1.0 NE B:ARG590 2.7 23.2 1.0 CZ B:ARG590 2.9 23.7 1.0 NH1 B:ARG590 2.9 23.9 1.0 CG1 B:VAL683 3.3 22.5 0.5 OG B:SER661 3.5 31.1 1.0 CD B:ARG590 3.5 22.6 1.0 C21 B:HR13001 3.6 36.8 1.0 C18 B:HR13001 3.7 36.9 1.0 NH2 B:ARG590 3.7 23.9 1.0 CG2 B:VAL683 4.0 22.6 0.5 C27 B:HR13001 4.1 36.3 1.0 CB B:SER661 4.2 30.6 1.0 CB B:VAL683 4.2 22.7 1.0 CG B:ARG590 4.3 22.2 1.0 CB B:SER684 4.3 21.1 1.0 C B:VAL683 4.4 22.1 1.0 O B:VAL683 4.4 22.1 1.0 N B:SER684 4.5 21.5 1.0 CA B:SER684 4.9 21.0 1.0 O B:HOH3082 4.9 48.1 1.0 CA B:VAL683 5.0 22.6 1.0

Fluorine binding site 3 out of 4 in the Design and Synthesis of Novel, Conformationally Restricted Hmg-Coa Reductase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Design and Synthesis of Novel, Conformationally Restricted Hmg-Coa Reductase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ C:F3004 b:33.6 occ:1.00 F1 C:HR13004 0.0 33.6 1.0 C30 C:HR13004 1.3 33.5 1.0 C15 C:HR13004 2.4 33.4 1.0 C24 C:HR13004 2.4 33.4 1.0 NE C:ARG590 2.7 22.8 1.0 CZ C:ARG590 2.9 23.1 1.0 CD C:ARG590 3.1 22.5 1.0 CG1 C:VAL683 3.3 20.6 1.0 NH2 C:ARG590 3.4 23.4 1.0 NH1 C:ARG590 3.4 23.1 1.0 C18 C:HR13004 3.6 33.2 1.0 C21 C:HR13004 3.6 33.3 1.0 CB C:SER684 3.7 18.7 1.0 OG C:SER661 3.9 30.7 1.0 CG2 C:VAL683 3.9 20.8 1.0 N C:SER684 4.0 19.3 1.0 C C:VAL683 4.0 20.0 1.0 O C:VAL683 4.0 19.8 1.0 CG C:ARG590 4.1 21.7 1.0 C27 C:HR13004 4.1 32.8 1.0 CB C:VAL683 4.1 20.6 1.0 CA C:SER684 4.3 18.8 1.0 CA C:VAL683 4.7 20.7 1.0 OG C:SER684 4.8 18.4 1.0 CB C:SER661 4.8 29.8 1.0 O3 C:HR13004 4.9 21.5 1.0 CD2 D:LEU857 5.0 25.9 1.0

Fluorine binding site 4 out of 4 in the Design and Synthesis of Novel, Conformationally Restricted Hmg-Coa Reductase Inhibitors


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Design and Synthesis of Novel, Conformationally Restricted Hmg-Coa Reductase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ D:F3003 b:30.0 occ:1.00 F1 D:HR13003 0.0 30.0 1.0 C30 D:HR13003 1.3 29.2 1.0 C24 D:HR13003 2.4 28.9 1.0 C15 D:HR13003 2.4 28.7 1.0 NE D:ARG590 2.6 21.7 1.0 CZ D:ARG590 2.9 21.9 1.0 CD D:ARG590 3.1 21.3 1.0 NH2 D:ARG590 3.3 22.6 1.0 CG1 D:VAL683 3.3 21.2 1.0 NH1 D:ARG590 3.5 21.9 1.0 C18 D:HR13003 3.6 28.7 1.0 C21 D:HR13003 3.6 28.5 1.0 CB D:SER684 3.7 19.4 1.0 OG D:SER661 3.9 31.6 1.0 N D:SER684 4.0 20.0 1.0 C D:VAL683 4.0 20.7 1.0 O D:VAL683 4.0 20.7 1.0 CG D:ARG590 4.1 20.4 1.0 CG2 D:VAL683 4.1 21.5 1.0 C27 D:HR13003 4.1 28.3 1.0 CB D:VAL683 4.2 21.2 1.0 CA D:SER684 4.3 19.5 1.0 CA D:VAL683 4.8 21.2 1.0 OG D:SER684 4.8 18.9 1.0 CB D:SER661 4.9 31.3 1.0

J.A.Pfefferkorn, C.Choi, Y.Song, B.K.Trivedi, S.D.Larsen, V.Askew, L.Dillon, J.C.Hanselman, Z.Lin, G.Lu, A.Robertson, C.Sekerke, B.Auerbach, A.Pavlovsky, M.S.Harris, G.Bainbridge, N.Caspers. Design and Synthesis of Novel, Conformationally Restricted Hmg-Coa Reductase Inhibitors. Bioorg.Med.Chem.Lett. V. 17 4531 2007.
ISSN: ISSN 0960-894X
PubMed: 17574411
DOI: 10.1016/J.BMCL.2007.05.097