Fluorine in PDB 3ccz: Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors

All present enzymatic activity of Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors:
1.1.1.34;

The structure of Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors, PDB code: 3ccz was solved by A.Pavlovsky, R.W.Sarver, 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 / 1.70
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	82.862, 135.655, 83.148, 90.00, 97.16, 90.00
R / Rfree (%)	23.2 / 25.7

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

Fluorine binding site 1 out of 4 in the Thermodynamic and Structure Guided Design of Statin 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 Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:F876 b:27.8 occ:1.00 F1 A:5HI876 0.0 27.8 1.0 C30 A:5HI876 1.3 27.6 1.0 C24 A:5HI876 2.4 27.7 1.0 C15 A:5HI876 2.4 27.6 1.0 OG A:SER661 2.9 25.3 1.0 CB A:SER661 3.2 25.3 1.0 NE A:ARG590 3.4 21.0 1.0 NH1 A:ARG590 3.5 22.3 1.0 CG1 A:VAL683 3.6 20.0 1.0 C21 A:5HI876 3.6 27.4 1.0 C18 A:5HI876 3.6 27.3 1.0 CZ A:ARG590 3.7 21.4 1.0 O A:HOH1175 3.9 53.5 1.0 O A:HOH917 4.0 51.2 1.0 C27 A:5HI876 4.1 26.8 1.0 CB A:VAL683 4.2 19.6 1.0 CA A:SER661 4.2 25.3 1.0 CD A:ARG590 4.4 19.7 1.0 NH2 A:ARG590 4.8 21.3 1.0 CG A:ARG590 4.8 18.4 1.0 C A:SER661 5.0 25.3 1.0

Fluorine binding site 2 out of 4 in the Thermodynamic and Structure Guided Design of Statin 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 Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:F876 b:30.3 occ:1.00 F1 B:5HI876 0.0 30.3 1.0 C30 B:5HI876 1.3 30.0 1.0 C24 B:5HI876 2.4 29.9 1.0 C15 B:5HI876 2.4 29.9 1.0 OG B:SER661 2.8 27.5 1.0 NH2 B:ARG590 3.2 22.1 1.0 CB B:SER661 3.3 27.4 1.0 CG1 B:VAL683 3.4 20.4 1.0 C21 B:5HI876 3.6 29.7 1.0 C18 B:5HI876 3.6 29.6 1.0 CD B:ARG590 3.7 20.2 1.0 CZ B:ARG590 3.9 21.4 1.0 CG2 B:VAL683 4.0 20.4 1.0 NE B:ARG590 4.1 21.0 1.0 C27 B:5HI876 4.1 29.3 1.0 CA B:SER661 4.3 27.3 1.0 CB B:VAL683 4.4 20.3 1.0 O B:HOH1181 4.4 42.6 1.0 CG B:ARG590 4.9 19.0 1.0 NH1 B:ARG590 5.0 21.2 1.0

Fluorine binding site 3 out of 4 in the Thermodynamic and Structure Guided Design of Statin 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 Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ C:F876 b:30.7 occ:1.00 F1 C:5HI876 0.0 30.7 1.0 C30 C:5HI876 1.3 30.0 1.0 C24 C:5HI876 2.4 29.8 1.0 C15 C:5HI876 2.4 29.8 1.0 OG C:SER661 2.9 28.4 1.0 CB C:SER661 3.3 28.2 1.0 CG1 C:VAL683 3.3 19.9 1.0 NH2 C:ARG590 3.4 23.4 1.0 CD C:ARG590 3.5 21.3 1.0 C21 C:5HI876 3.6 29.5 1.0 C18 C:5HI876 3.6 29.4 1.0 CZ C:ARG590 3.9 22.6 1.0 NE C:ARG590 4.0 22.2 1.0 O C:HOH1066 4.0 46.0 1.0 CG2 C:VAL683 4.0 19.6 1.0 C27 C:5HI876 4.1 28.8 1.0 CA C:SER661 4.3 28.2 1.0 CB C:VAL683 4.3 19.6 1.0 CG C:ARG590 4.8 20.1 1.0 NH1 C:ARG590 4.9 22.4 1.0 O C:HOH948 4.9 49.5 1.0

Fluorine binding site 4 out of 4 in the Thermodynamic and Structure Guided Design of Statin 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 Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ D:F876 b:29.4 occ:1.00 F1 D:5HI876 0.0 29.4 1.0 C30 D:5HI876 1.3 28.9 1.0 C15 D:5HI876 2.4 28.8 1.0 C24 D:5HI876 2.4 28.7 1.0 OG D:SER661 2.9 29.3 1.0 CB D:SER661 3.2 29.3 1.0 NE D:ARG590 3.3 22.1 1.0 CG1 D:VAL683 3.4 19.4 1.0 NH1 D:ARG590 3.4 23.2 1.0 CZ D:ARG590 3.6 22.4 1.0 C18 D:5HI876 3.6 28.5 1.0 C21 D:5HI876 3.6 28.4 1.0 CG2 D:VAL683 3.9 19.3 1.0 C27 D:5HI876 4.1 28.0 1.0 CB D:VAL683 4.2 19.0 1.0 CD D:ARG590 4.2 20.8 1.0 CA D:SER661 4.3 29.3 1.0 CG D:ARG590 4.7 19.6 1.0 NH2 D:ARG590 4.7 22.4 1.0 O D:HOH957 5.0 50.6 1.0 O D:VAL683 5.0 18.2 1.0

R.W.Sarver, E.Bills, G.Bolton, L.D.Bratton, N.L.Caspers, J.B.Dunbar, M.S.Harris, R.H.Hutchings, R.M.Kennedy, S.D.Larsen, A.Pavlovsky, J.A.Pfefferkorn, G.Bainbridge. Thermodynamic and Structure Guided Design of Statin Based Inhibitors of 3-Hydroxy-3-Methylglutaryl Coenzyme A Reductase. J.Med.Chem. V. 51 3804 2008.
ISSN: ISSN 0022-2623
PubMed: 18540668
DOI: 10.1021/JM7015057