Fluorine in PDB 2q6b: 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: 2q6b 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)	30.00 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	78.724, 133.186, 82.673, 90.00, 92.63, 90.00
R / Rfree (%)	22.4 / 25.6

The binding sites of Fluorine atom in the Design and Synthesis of Novel, Conformationally Restricted Hmg-Coa Reductase Inhibitors (pdb code 2q6b). 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: 2q6b:
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:F3001 b:39.0 occ:1.00 F1 A:HR23001 0.0 39.0 1.0 C7 A:HR23001 1.3 37.7 1.0 C15 A:HR23001 2.4 37.5 1.0 C18 A:HR23001 2.4 37.4 1.0 CG1 A:VAL683 3.1 23.8 1.0 OG A:SER661 3.2 27.7 1.0 CB A:SER661 3.3 27.6 1.0 NH2 A:ARG590 3.4 26.2 1.0 C8 A:HR23001 3.6 36.8 1.0 C14 A:HR23001 3.6 36.7 1.0 CG2 A:VAL683 3.7 23.6 1.0 CD A:ARG590 3.8 23.8 1.0 CB A:VAL683 4.0 23.3 1.0 C9 A:HR23001 4.1 35.9 1.0 CZ A:ARG590 4.2 25.3 1.0 NE A:ARG590 4.3 24.5 1.0 CA A:SER661 4.5 27.5 1.0 CG B:LEU862 4.6 33.6 1.0 CD2 B:LEU862 4.7 33.9 1.0 O B:HOH2086 4.9 44.8 1.0 O A:HOH3041 5.0 39.0 1.0 C A:VAL683 5.0 22.9 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 A:F3002 b:37.5 occ:1.00 F1 A:HR23002 0.0 37.5 1.0 C7 A:HR23002 1.3 35.7 1.0 C18 A:HR23002 2.4 35.1 1.0 C15 A:HR23002 2.4 35.3 1.0 CG1 B:VAL683 3.0 25.8 1.0 OG B:SER661 3.2 31.9 1.0 CG2 B:VAL683 3.5 25.5 1.0 CB B:SER661 3.6 31.4 1.0 C14 A:HR23002 3.6 34.4 1.0 C8 A:HR23002 3.7 34.6 1.0 NE B:ARG590 3.8 26.2 1.0 CB B:VAL683 3.9 25.2 1.0 NH1 B:ARG590 3.9 28.2 1.0 CZ B:ARG590 4.1 26.8 1.0 C9 A:HR23002 4.1 33.6 1.0 CD1 A:LEU862 4.6 32.4 1.0 CA B:SER661 4.6 31.4 1.0 O B:HOH2085 4.6 40.4 1.0 CD B:ARG590 4.6 25.1 1.0 CD2 A:LEU862 4.6 32.0 1.0 C B:VAL683 4.9 24.7 1.0 CG A:LEU862 5.0 32.2 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:F3003 b:42.2 occ:1.00 F1 C:HR23003 0.0 42.2 1.0 C7 C:HR23003 1.3 40.5 1.0 C18 C:HR23003 2.4 40.2 1.0 C15 C:HR23003 2.4 40.3 1.0 CG1 D:VAL683 3.1 26.0 1.0 OG D:SER661 3.2 33.8 1.0 NH2 D:ARG590 3.4 27.2 1.0 CD D:ARG590 3.5 25.9 1.0 CG2 D:VAL683 3.6 25.8 1.0 C14 C:HR23003 3.6 39.6 1.0 C8 C:HR23003 3.6 39.6 1.0 CB D:SER661 3.7 33.2 1.0 CZ D:ARG590 3.9 27.0 1.0 NE D:ARG590 3.9 26.3 1.0 CB D:VAL683 4.0 25.7 1.0 C9 C:HR23003 4.1 38.9 1.0 CG D:ARG590 4.7 24.8 1.0 O D:HOH3020 4.7 38.7 1.0 C D:VAL683 4.7 25.2 1.0 CA D:SER661 4.7 33.2 1.0 O D:VAL683 4.8 25.0 1.0 N D:SER684 4.9 24.6 1.0 NH1 D:ARG590 4.9 26.8 1.0 CG C:LEU862 5.0 40.1 1.0 CD2 C:LEU862 5.0 40.3 1.0 CA D:VAL683 5.0 25.7 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:F3004 b:36.8 occ:1.00 F1 D:HR23004 0.0 36.8 1.0 C7 D:HR23004 1.3 35.0 1.0 C18 D:HR23004 2.4 34.4 1.0 C15 D:HR23004 2.4 34.7 1.0 CG1 C:VAL683 3.0 23.3 1.0 OG C:SER661 3.4 30.6 1.0 CG2 C:VAL683 3.5 23.3 1.0 C14 D:HR23004 3.6 33.6 1.0 C8 D:HR23004 3.6 34.0 1.0 CB C:SER661 3.7 30.6 1.0 NH2 C:ARG590 3.7 25.7 1.0 CB C:VAL683 3.9 22.8 1.0 CD C:ARG590 4.0 23.6 1.0 C9 D:HR23004 4.1 33.0 1.0 CZ C:ARG590 4.3 24.8 1.0 O C:HOH3282 4.3 50.3 1.0 NE C:ARG590 4.4 24.1 1.0 CD1 D:LEU862 4.5 33.4 1.0 O C:HOH3194 4.6 47.0 1.0 CD2 D:LEU862 4.6 33.2 1.0 CA C:SER661 4.8 30.5 1.0 C C:VAL683 4.9 22.2 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