Chlorine in PDB 4hdc: Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (Tmk: Compound 41)

All present enzymatic activity of Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (Tmk: Compound 41):
2.7.4.9;

The structure of Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (Tmk: Compound 41), PDB code: 4hdc was solved by N.B.Olivier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.34 / 2.05
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.530, 90.736, 48.346, 90.00, 101.44, 90.00
R / Rfree (%)	21.4 / 25.1

The binding sites of Chlorine atom in the Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (Tmk: Compound 41) (pdb code 4hdc). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (Tmk: Compound 41), PDB code: 4hdc:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (Tmk: Compound 41)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (Tmk: Compound 41) within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:27.3 occ:1.00 CL1 A:13Y301 0.0 27.3 1.0 C2 A:13Y301 1.7 27.6 1.0 C7 A:13Y301 2.7 27.1 1.0 C3 A:13Y301 2.7 26.5 1.0 CB A:SER69 3.5 25.5 1.0 OG A:SER69 3.7 29.4 1.0 CA A:ARG48 3.8 28.5 1.0 CG2 A:ILE47 3.9 26.3 1.0 CG2 A:VAL51 3.9 35.2 1.0 C6 A:13Y301 4.0 25.8 1.0 C4 A:13Y301 4.0 28.5 1.0 N A:ARG48 4.0 28.5 1.0 CD1 A:PHE66 4.0 23.5 1.0 CB A:ARG48 4.2 28.7 1.0 O A:LEU65 4.2 24.7 1.0 CE1 A:PHE66 4.3 22.3 1.0 C A:ILE47 4.3 32.6 1.0 CA A:PHE66 4.4 19.4 1.0 O A:HOH401 4.4 16.3 1.0 C5 A:13Y301 4.5 29.0 1.0 CB A:VAL51 4.5 36.3 1.0 O A:ILE47 4.5 31.2 1.0 C A:LEU65 4.6 25.2 1.0 CG A:PHE66 4.6 22.8 1.0 N A:PHE66 4.7 20.3 1.0 CG A:ARG48 4.8 28.5 1.0 CB A:ILE47 4.8 27.5 1.0 O A:GLY44 4.8 25.7 1.0 CG1 A:VAL51 4.9 35.9 1.0

Chlorine binding site 2 out of 2 in the Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (Tmk: Compound 41)


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Discovery of Selective and Potent Inhibitors of Gram-Positive Bacterial Thymidylate Kinase (Tmk: Compound 41) within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:29.1 occ:1.00 CL1 B:13Y301 0.0 29.1 1.0 C2 B:13Y301 1.7 29.6 1.0 C7 B:13Y301 2.7 31.4 1.0 C3 B:13Y301 2.7 31.7 1.0 CB B:SER69 3.5 25.7 1.0 OG B:SER69 3.7 25.9 1.0 CA B:ARG48 3.7 24.0 1.0 CG2 B:ILE47 3.9 27.3 1.0 N B:ARG48 4.0 25.3 1.0 C6 B:13Y301 4.0 32.7 1.0 C4 B:13Y301 4.0 32.3 1.0 CD1 B:PHE66 4.0 23.5 1.0 CG2 B:VAL51 4.1 33.2 1.0 CB B:ARG48 4.1 23.3 1.0 CE1 B:PHE66 4.3 24.0 1.0 O B:LEU65 4.3 23.1 1.0 O B:HOH406 4.4 24.4 1.0 C B:ILE47 4.4 28.3 1.0 CA B:PHE66 4.4 17.9 1.0 C5 B:13Y301 4.5 35.0 1.0 CB B:VAL51 4.6 33.8 1.0 O B:ILE47 4.6 28.6 1.0 CG B:PHE66 4.7 19.9 1.0 C B:LEU65 4.7 22.9 1.0 CG B:ARG48 4.7 29.5 1.0 O B:GLY44 4.7 30.2 1.0 N B:PHE66 4.8 17.8 1.0 CB B:ILE47 4.8 25.1 1.0 C B:ARG48 5.0 27.5 1.0 CA B:SER69 5.0 21.3 1.0 CG1 B:VAL51 5.0 33.6 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