Fluorine in PDB 3cct: 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: 3cct 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)	30.00 / 2.12
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	73.940, 173.510, 76.400, 90.00, 119.18, 90.00
R / Rfree (%)	19.6 / 23.6

The binding sites of Fluorine atom in the Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors (pdb code 3cct). 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: 3cct:
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:40.7 occ:1.00 F1 B:3HI1 0.0 40.7 1.0 C30 B:3HI1 1.3 39.1 1.0 C24 B:3HI1 2.3 38.8 1.0 C15 B:3HI1 2.4 39.4 1.0 NH1 B:ARG590 3.0 34.0 1.0 CZ B:ARG590 3.3 36.8 1.0 OG B:SER661 3.4 43.8 1.0 CD B:ARG590 3.5 37.0 1.0 NE B:ARG590 3.5 36.8 1.0 CG1 B:VAL683 3.5 31.9 1.0 C21 B:3HI1 3.6 38.4 1.0 C18 B:3HI1 3.6 39.7 1.0 CG2 B:VAL683 3.8 32.4 1.0 CB B:SER661 3.9 42.3 1.0 NH2 B:ARG590 4.1 36.6 1.0 C27 B:3HI1 4.1 38.7 1.0 CB B:VAL683 4.2 31.3 1.0 CG B:ARG590 4.3 34.6 1.0 O B:VAL683 4.4 29.8 1.0 C B:VAL683 4.4 30.3 1.0 CB B:SER684 4.5 28.4 1.0 N B:SER684 4.6 29.4 1.0 CA B:SER661 5.0 42.2 1.0 CA B:VAL683 5.0 31.3 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:F2 b:36.1 occ:1.00 F1 B:3HI2 0.0 36.1 1.0 C30 B:3HI2 1.3 33.8 1.0 C24 B:3HI2 2.3 33.7 1.0 C15 B:3HI2 2.4 33.7 1.0 NE A:ARG590 3.0 25.1 1.0 CZ A:ARG590 3.1 23.4 1.0 NH2 A:ARG590 3.3 24.3 1.0 CG1 A:VAL683 3.3 28.5 1.0 CD A:ARG590 3.5 25.4 1.0 OG A:SER661 3.5 36.9 1.0 C21 B:3HI2 3.6 33.3 1.0 C18 B:3HI2 3.6 33.6 1.0 NH1 A:ARG590 3.7 22.4 1.0 CG2 A:VAL683 3.9 29.3 1.0 CB A:SER684 4.0 23.4 1.0 C27 B:3HI2 4.1 32.8 1.0 C A:VAL683 4.1 25.6 1.0 N A:SER684 4.2 24.3 1.0 CB A:VAL683 4.2 27.3 1.0 O A:VAL683 4.2 25.9 1.0 CG A:ARG590 4.2 26.2 1.0 CB A:SER661 4.3 35.3 1.0 O A:HOH126 4.5 28.6 1.0 CA A:SER684 4.6 23.1 1.0 CA A:VAL683 4.8 26.7 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:44.9 occ:1.00 F1 C:3HI4 0.0 44.9 1.0 C30 C:3HI4 1.3 43.3 1.0 C24 C:3HI4 2.3 42.7 1.0 C15 C:3HI4 2.4 42.5 1.0 NE C:ARG590 3.0 36.6 1.0 CG1 C:VAL683 3.2 32.1 1.0 CZ C:ARG590 3.3 37.3 1.0 CD C:ARG590 3.4 34.7 1.0 OG C:SER661 3.5 52.0 1.0 C21 C:3HI4 3.6 41.2 1.0 NH2 C:ARG590 3.6 38.2 1.0 C18 C:3HI4 3.7 41.9 1.0 CG2 C:VAL683 3.8 32.5 1.0 NH1 C:ARG590 3.9 37.5 1.0 CB C:VAL683 4.0 30.9 1.0 C27 C:3HI4 4.1 40.8 1.0 CB C:SER661 4.1 50.7 1.0 C C:VAL683 4.2 29.5 1.0 CG C:ARG590 4.2 33.0 1.0 N C:SER684 4.2 28.5 1.0 CB C:SER684 4.2 27.6 1.0 O C:VAL683 4.3 29.2 1.0 CA C:SER684 4.7 27.5 1.0 CA C:VAL683 4.7 30.6 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:42.3 occ:1.00 F1 D:3HI3 0.0 42.3 1.0 C30 D:3HI3 1.3 40.1 1.0 C24 D:3HI3 2.4 38.7 1.0 C15 D:3HI3 2.4 39.7 1.0 NE D:ARG590 2.8 27.8 1.0 OG D:SER661 2.8 36.8 1.0 CZ D:ARG590 3.1 28.3 1.0 NH2 D:ARG590 3.3 28.3 1.0 CG1 D:VAL683 3.3 30.7 1.0 CD D:ARG590 3.5 26.6 1.0 C21 D:3HI3 3.6 39.1 1.0 C18 D:3HI3 3.6 39.0 1.0 CB D:SER661 3.8 35.3 1.0 CG2 D:VAL683 3.9 30.7 1.0 NH1 D:ARG590 4.0 29.1 1.0 CG D:ARG590 4.1 26.1 1.0 C27 D:3HI3 4.1 36.7 1.0 CB D:VAL683 4.2 30.2 1.0 C D:VAL683 4.5 28.8 1.0 O D:VAL683 4.5 28.9 1.0 CB D:SER684 4.5 27.0 1.0 N D:SER684 4.6 27.5 1.0 CA D:SER661 4.7 35.3 1.0 CA D:VAL683 5.0 29.9 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