Fluorine in PDB 3cda: 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: 3cda 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 / 2.07
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	72.611, 172.249, 75.620, 90.00, 118.04, 90.00
R / Rfree (%)	21.3 / 25.7

The binding sites of Fluorine atom in the Thermodynamic and Structure Guided Design of Statin Hmg-Coa Reductase Inhibitors (pdb code 3cda). 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: 3cda:
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:F2 b:36.3 occ:1.00 F A:8HI2 0.0 36.3 1.0 C A:8HI2 1.3 35.3 1.0 C1 A:8HI2 2.4 34.9 1.0 C5 A:8HI2 2.4 35.3 1.0 NE A:ARG590 2.7 32.7 1.0 OG A:SER661 2.8 41.7 1.0 CZ A:ARG590 3.1 31.8 1.0 NH2 A:ARG590 3.2 31.9 1.0 CD A:ARG590 3.5 31.9 1.0 CG1 A:VAL683 3.5 31.4 1.0 C2 A:8HI2 3.6 34.5 1.0 C4 A:8HI2 3.7 34.3 1.0 CG2 A:VAL683 3.8 31.8 1.0 CB A:SER661 3.9 40.9 1.0 NH1 A:ARG590 4.0 30.9 1.0 CG A:ARG590 4.0 31.1 1.0 C3 A:8HI2 4.1 33.1 1.0 O A:VAL683 4.3 29.8 1.0 CB A:VAL683 4.3 30.7 1.0 O A:HOH907 4.3 31.0 1.0 C A:VAL683 4.3 29.8 1.0 CB A:SER684 4.4 28.3 1.0 N A:SER684 4.5 28.9 1.0 CA A:SER661 4.8 40.9 1.0 CA A:SER684 5.0 28.3 1.0 CA A:VAL683 5.0 30.5 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:F1 b:36.9 occ:1.00 F B:8HI1 0.0 36.9 1.0 C B:8HI1 1.3 36.4 1.0 C1 B:8HI1 2.3 36.1 1.0 C5 B:8HI1 2.4 36.2 1.0 NH1 B:ARG590 2.9 36.9 1.0 CD B:ARG590 3.1 35.1 1.0 CZ B:ARG590 3.2 36.2 1.0 NE B:ARG590 3.3 36.0 1.0 CG1 B:VAL683 3.3 31.2 1.0 OG B:SER661 3.4 44.5 1.0 C2 B:8HI1 3.6 36.0 1.0 C4 B:8HI1 3.7 36.5 1.0 CG2 B:VAL683 3.8 31.2 1.0 CB B:VAL683 4.1 30.6 1.0 CB B:SER661 4.1 43.1 1.0 C3 B:8HI1 4.1 35.6 1.0 NH2 B:ARG590 4.2 36.0 1.0 CG B:ARG590 4.3 32.7 1.0 C B:VAL683 4.3 29.6 1.0 O B:VAL683 4.3 29.6 1.0 CB B:SER684 4.3 27.8 1.0 N B:SER684 4.4 28.6 1.0 CA B:VAL683 4.8 30.4 1.0 CD2 A:LEU857 4.8 32.1 1.0 CA B:SER684 4.9 27.9 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:37.7 occ:1.00 F C:8HI4 0.0 37.7 1.0 C C:8HI4 1.3 36.4 1.0 C1 C:8HI4 2.3 36.1 1.0 C5 C:8HI4 2.4 36.2 1.0 NE C:ARG590 2.8 34.5 1.0 OG C:SER661 2.9 44.0 1.0 CZ C:ARG590 3.3 35.7 1.0 CG1 C:VAL683 3.3 33.6 1.0 NH2 C:ARG590 3.4 35.7 1.0 CD C:ARG590 3.5 34.4 1.0 C2 C:8HI4 3.6 35.2 1.0 C4 C:8HI4 3.7 36.1 1.0 CG2 C:VAL683 3.7 33.5 1.0 CB C:SER661 4.0 43.4 1.0 CB C:VAL683 4.1 33.0 1.0 C3 C:8HI4 4.1 34.2 1.0 NH1 C:ARG590 4.2 34.2 1.0 CG C:ARG590 4.2 32.9 1.0 O C:VAL683 4.3 32.3 1.0 C C:VAL683 4.3 31.8 1.0 N C:SER684 4.5 30.4 1.0 CB C:SER684 4.5 29.6 1.0 CA C:VAL683 4.9 32.7 1.0 CA C:SER661 4.9 43.4 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:36.5 occ:1.00 F D:8HI3 0.0 36.5 1.0 C D:8HI3 1.3 34.9 1.0 C1 D:8HI3 2.4 34.3 1.0 C5 D:8HI3 2.4 34.5 1.0 NE D:ARG590 2.8 28.8 1.0 OG D:SER661 3.0 41.2 1.0 CZ D:ARG590 3.2 28.7 1.0 CG1 D:VAL683 3.2 29.8 1.0 CD D:ARG590 3.4 28.4 1.0 NH2 D:ARG590 3.4 29.1 1.0 C2 D:8HI3 3.6 34.3 1.0 C4 D:8HI3 3.6 34.5 1.0 CG2 D:VAL683 3.7 30.6 1.0 NH1 D:ARG590 4.0 29.0 1.0 CB D:VAL683 4.0 29.7 1.0 CB D:SER661 4.1 39.3 1.0 C3 D:8HI3 4.1 32.9 1.0 CG D:ARG590 4.1 28.6 1.0 C D:VAL683 4.3 28.9 1.0 O D:VAL683 4.3 29.1 1.0 CB D:SER684 4.4 27.3 1.0 N D:SER684 4.4 28.1 1.0 CA D:VAL683 4.8 29.6 1.0 CA D:SER661 4.8 39.3 1.0 CE D:MET657 4.9 45.3 1.0 CA D:SER684 4.9 27.3 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