Fluorine in PDB 3ccw: 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: 3ccw 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 / 2.10
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	73.933, 174.378, 76.084, 90.00, 118.83, 90.00
R / Rfree (%)	21.7 / 25.2

The binding sites of Fluorine atom in the Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors (pdb code 3ccw). 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: 3ccw:
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 B:F1 b:45.0 occ:1.00 F1 B:4HI1 0.0 45.0 1.0 C30 B:4HI1 1.3 42.7 1.0 C15 B:4HI1 2.4 42.3 1.0 C24 B:4HI1 2.4 42.7 1.0 OG B:SER661 3.1 48.4 1.0 CB B:SER661 3.2 47.9 1.0 NH1 B:ARG590 3.3 42.5 1.0 CG1 B:VAL683 3.4 38.3 1.0 C18 B:4HI1 3.6 42.0 1.0 C21 B:4HI1 3.6 42.2 1.0 C27 B:4HI1 4.1 41.8 1.0 CD B:ARG590 4.2 41.1 1.0 CG2 B:VAL683 4.2 38.2 1.0 CZ B:ARG590 4.3 42.5 1.0 CB B:VAL683 4.4 37.7 1.0 CA B:SER661 4.5 47.9 1.0 NE B:ARG590 4.6 41.1 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:F2 b:46.4 occ:1.00 F1 B:4HI2 0.0 46.4 1.0 C30 B:4HI2 1.3 44.1 1.0 C15 B:4HI2 2.4 43.5 1.0 C24 B:4HI2 2.4 43.9 1.0 OG A:SER661 3.1 43.0 1.0 CB A:SER661 3.2 42.5 1.0 C18 B:4HI2 3.6 42.2 1.0 C21 B:4HI2 3.6 42.9 1.0 NH2 A:ARG590 3.9 40.4 1.0 CG1 A:VAL683 3.9 36.5 1.0 NE A:ARG590 4.0 38.5 1.0 C27 B:4HI2 4.1 40.6 1.0 O A:HOH398 4.1 0.1 1.0 CZ A:ARG590 4.3 39.0 1.0 CB A:VAL683 4.3 35.3 1.0 CA A:SER661 4.4 42.4 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:F4 b:51.2 occ:1.00 F1 C:4HI4 0.0 51.2 1.0 C30 C:4HI4 1.3 48.2 1.0 C24 C:4HI4 2.3 47.9 1.0 C15 C:4HI4 2.4 47.9 1.0 OG C:SER661 3.0 57.1 1.0 CG1 C:VAL683 3.3 42.9 1.0 NH2 C:ARG590 3.4 46.8 1.0 CB C:SER661 3.5 56.6 1.0 NE C:ARG590 3.6 46.5 1.0 C21 C:4HI4 3.6 47.1 1.0 C18 C:4HI4 3.6 47.7 1.0 CZ C:ARG590 3.8 46.9 1.0 C27 C:4HI4 4.1 46.4 1.0 CG2 C:VAL683 4.2 43.0 1.0 CB C:VAL683 4.3 42.4 1.0 CA C:SER661 4.7 56.7 1.0 CD C:ARG590 4.7 45.3 1.0 NH1 C:ARG590 4.9 47.0 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:F3 b:47.1 occ:1.00 F1 D:4HI3 0.0 47.1 1.0 C30 D:4HI3 1.3 45.0 1.0 C15 D:4HI3 2.4 44.7 1.0 C24 D:4HI3 2.4 45.3 1.0 OG D:SER661 2.7 44.5 1.0 CB D:SER661 3.1 44.5 1.0 CG1 D:VAL683 3.5 38.3 1.0 C18 D:4HI3 3.6 44.1 1.0 C21 D:4HI3 3.6 44.6 1.0 NH2 D:ARG590 4.0 42.3 1.0 CG2 D:VAL683 4.0 38.3 1.0 NE D:ARG590 4.0 39.1 1.0 C27 D:4HI3 4.1 42.8 1.0 CZ D:ARG590 4.3 40.1 1.0 CA D:SER661 4.3 44.3 1.0 CE D:MET657 4.4 52.6 1.0 CB D:VAL683 4.4 37.7 1.0 CD D:ARG590 4.9 38.3 1.0 C D:SER661 5.0 44.2 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