Fluorine in PDB 4hej: Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (Tmk): Compund 16

All present enzymatic activity of Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (Tmk): Compund 16:
2.7.4.9;

The structure of Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (Tmk): Compund 16, PDB code: 4hej was solved by G.Martinez-Botella, J.Breen, J.Duffy, J.Dumas, B.Geng, I.Gowers, O.Green, S.Guler, M.Hentemann, F.Hernandez-Juan, D.Joseph-Mccarthy, S.Kawatkar, N.Larsen, O.Lazari, J.Loch, J.Macritchie, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.68 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.348, 90.308, 50.070, 90.00, 100.69, 90.00
R / Rfree (%)	19.3 / 23.5

The binding sites of Fluorine atom in the Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (Tmk): Compund 16 (pdb code 4hej). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (Tmk): Compund 16, PDB code: 4hej:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (Tmk): Compund 16


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (Tmk): Compund 16 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:30.2 occ:1.00 F1 A:14D301 0.0 30.2 1.0 C24 A:14D301 1.4 30.1 1.0 F3 A:14D301 2.1 31.1 1.0 F2 A:14D301 2.2 28.3 1.0 C22 A:14D301 2.4 30.4 1.0 C21 A:14D301 2.9 29.2 1.0 CB A:SER69 3.1 14.6 1.0 CA A:PHE66 3.2 16.4 1.0 OG A:SER69 3.4 24.2 1.0 CD1 A:PHE66 3.5 22.3 1.0 C23 A:14D301 3.5 30.1 1.0 O A:LEU65 3.5 20.4 1.0 O A:HOH403 3.6 18.3 1.0 N A:PHE66 3.8 17.0 1.0 C A:LEU65 3.9 20.1 1.0 CG A:PHE66 3.9 19.2 1.0 CB A:PHE66 4.0 17.8 1.0 CG2 A:ILE47 4.1 23.3 1.0 C A:PHE66 4.2 20.3 1.0 O A:PHE66 4.2 18.5 1.0 C20 A:14D301 4.2 31.2 1.0 CE1 A:PHE66 4.2 23.5 1.0 CA A:SER69 4.5 15.0 1.0 C18 A:14D301 4.6 31.9 1.0 CG2 A:VAL51 4.8 25.3 1.0 N A:SER69 4.8 16.4 1.0 C19 A:14D301 4.9 32.7 1.0 N A:ARG48 4.9 27.2 1.0 CA A:ARG48 5.0 28.2 1.0 CD2 A:PHE66 5.0 20.4 1.0

Fluorine binding site 2 out of 3 in the Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (Tmk): Compund 16


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (Tmk): Compund 16 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:28.3 occ:1.00 F2 A:14D301 0.0 28.3 1.0 C24 A:14D301 1.4 30.1 1.0 F3 A:14D301 2.2 31.1 1.0 F1 A:14D301 2.2 30.2 1.0 C22 A:14D301 2.3 30.4 1.0 OG A:SER69 2.9 24.2 1.0 C21 A:14D301 3.0 29.2 1.0 CB A:SER69 3.2 14.6 1.0 C23 A:14D301 3.3 30.1 1.0 N A:ARG48 3.3 27.2 1.0 CB A:ARG48 3.3 28.9 1.0 CA A:ARG48 3.3 28.2 1.0 O A:GLY44 3.5 26.9 1.0 CG2 A:ILE47 3.9 23.3 1.0 C A:ILE47 4.1 29.8 1.0 CG A:ARG48 4.2 33.5 1.0 C20 A:14D301 4.3 31.2 1.0 CB A:ILE47 4.3 24.2 1.0 CD A:PRO38 4.4 22.7 1.0 CG A:PRO38 4.4 27.4 1.0 C18 A:14D301 4.5 31.9 1.0 CB A:PRO38 4.5 22.6 1.0 C A:GLY44 4.6 26.2 1.0 CA A:SER69 4.6 15.0 1.0 O A:HOH403 4.7 18.3 1.0 O A:ILE47 4.7 29.3 1.0 CA A:ILE47 4.8 22.7 1.0 O A:LEU65 4.8 20.4 1.0 C A:ARG48 4.8 34.8 1.0 CD A:ARG48 4.8 31.5 1.0 C19 A:14D301 4.9 32.7 1.0 N A:PRO38 4.9 20.5 1.0

Fluorine binding site 3 out of 3 in the Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (Tmk): Compund 16


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (Tmk): Compund 16 within 5.0Å range: probe atom residue distance (Å) B Occ A:F301 b:31.1 occ:1.00 F3 A:14D301 0.0 31.1 1.0 C24 A:14D301 1.4 30.1 1.0 F1 A:14D301 2.1 30.2 1.0 F2 A:14D301 2.2 28.3 1.0 C22 A:14D301 2.4 30.4 1.0 C23 A:14D301 2.7 30.1 1.0 CA A:ARG48 3.2 28.2 1.0 CG2 A:VAL51 3.3 25.3 1.0 N A:ARG48 3.5 27.2 1.0 CB A:VAL51 3.6 26.2 1.0 C21 A:14D301 3.7 29.2 1.0 CG2 A:ILE47 3.7 23.3 1.0 C A:ILE47 3.7 29.8 1.0 O A:ILE47 3.8 29.3 1.0 CB A:ARG48 3.9 28.9 1.0 C18 A:14D301 4.1 31.9 1.0 CG1 A:VAL51 4.1 25.9 1.0 C A:ARG48 4.3 34.8 1.0 O A:ARG48 4.4 35.9 1.0 O A:LEU65 4.5 20.4 1.0 CG A:ARG48 4.5 33.5 1.0 CB A:SER69 4.5 14.6 1.0 CB A:ILE47 4.6 24.2 1.0 CD1 A:PHE66 4.6 22.3 1.0 C A:LEU65 4.7 20.1 1.0 OG A:SER69 4.8 24.2 1.0 C20 A:14D301 4.8 31.2 1.0 CA A:ILE47 4.8 22.7 1.0 N A:PHE66 4.8 17.0 1.0 CA A:PHE66 4.8 16.4 1.0 CE1 A:PHE66 4.8 23.5 1.0 O3 A:14D301 4.8 34.1 1.0 CB A:LEU65 4.9 14.8 1.0 CA A:VAL51 4.9 24.3 1.0 C19 A:14D301 5.0 32.7 1.0

G.Martinez-Botella, J.N.Breen, J.E.Duffy, J.Dumas, B.Geng, I.K.Gowers, O.M.Green, S.Guler, M.F.Hentemann, F.A.Hernandez-Juan, D.Joseph-Mccarthy, S.Kawatkar, N.A.Larsen, O.Lazari, J.T.Loch, J.A.Macritchie, A.R.Mckenzie, J.V.Newman, N.B.Olivier, L.G.Otterson, A.P.Owens, J.Read, D.W.Sheppard, T.A.Keating. Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (Tmk). J.Med.Chem. V. 55 10010 2012.
ISSN: ISSN 0022-2623
PubMed: 23043329
DOI: 10.1021/JM3011806