Chlorine in PDB 4hld: Sulfonylpiperidines As Novel, Antibacterial Inhibitors of Gram- Positive Thymidylate Kinase (Tmk): Compound 11

All present enzymatic activity of Sulfonylpiperidines As Novel, Antibacterial Inhibitors of Gram- Positive Thymidylate Kinase (Tmk): Compound 11:
2.7.4.9;

The structure of Sulfonylpiperidines As Novel, Antibacterial Inhibitors of Gram- Positive Thymidylate Kinase (Tmk): Compound 11, PDB code: 4hld was solved by N.Olivier, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	17.92 / 2.00
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.490, 90.498, 47.803, 90.00, 104.05, 90.00
R / Rfree (%)	20.8 / 23.9

The binding sites of Chlorine atom in the Sulfonylpiperidines As Novel, Antibacterial Inhibitors of Gram- Positive Thymidylate Kinase (Tmk): Compound 11 (pdb code 4hld). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Sulfonylpiperidines As Novel, Antibacterial Inhibitors of Gram- Positive Thymidylate Kinase (Tmk): Compound 11, PDB code: 4hld:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Sulfonylpiperidines As Novel, Antibacterial Inhibitors of Gram- Positive Thymidylate Kinase (Tmk): Compound 11


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Sulfonylpiperidines As Novel, Antibacterial Inhibitors of Gram- Positive Thymidylate Kinase (Tmk): Compound 11 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:33.6 occ:1.00 CL1 A:16T301 0.0 33.6 1.0 C30 A:16T301 1.7 32.9 1.0 C31 A:16T301 2.7 35.1 1.0 C29 A:16T301 2.7 31.3 1.0 CB A:SER69 3.5 22.9 1.0 CA A:ARG48 3.7 27.6 1.0 OG A:SER69 3.7 32.4 1.0 CB A:ARG48 3.9 26.9 1.0 C26 A:16T301 4.0 34.9 1.0 N A:ARG48 4.0 27.1 1.0 CG2 A:VAL51 4.0 29.2 1.0 CD1 A:PHE66 4.0 25.4 1.0 C28 A:16T301 4.0 30.9 1.0 O A:LEU65 4.0 23.6 1.0 CA A:PHE66 4.2 19.2 1.0 CG2 A:ILE47 4.2 28.3 1.0 CE1 A:PHE66 4.3 25.0 1.0 O A:HOH401 4.3 24.4 1.0 C A:LEU65 4.4 23.9 1.0 C A:ILE47 4.5 28.2 1.0 N A:PHE66 4.5 19.0 1.0 C27 A:16T301 4.5 34.7 1.0 CG A:PHE66 4.6 23.3 1.0 CB A:VAL51 4.6 30.2 1.0 CG A:ARG48 4.7 32.0 1.0 O A:ILE47 4.7 26.2 1.0 O A:GLY44 4.9 28.7 1.0 CB A:ILE47 4.9 28.2 1.0 CB A:PHE66 5.0 21.7 1.0 O25 A:16T301 5.0 35.0 1.0 CA A:SER69 5.0 18.5 1.0

Chlorine binding site 2 out of 2 in the Sulfonylpiperidines As Novel, Antibacterial Inhibitors of Gram- Positive Thymidylate Kinase (Tmk): Compound 11


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Sulfonylpiperidines As Novel, Antibacterial Inhibitors of Gram- Positive Thymidylate Kinase (Tmk): Compound 11 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:31.2 occ:1.00 CL1 B:16T301 0.0 31.2 1.0 C30 B:16T301 1.7 29.3 1.0 C31 B:16T301 2.6 28.5 1.0 C29 B:16T301 2.7 26.1 1.0 CB B:SER69 3.6 24.2 1.0 CA B:ARG48 3.7 21.3 1.0 OG B:SER69 3.8 32.7 1.0 CD1 B:PHE66 3.9 26.2 1.0 CG2 B:VAL51 3.9 26.7 1.0 C26 B:16T301 3.9 30.6 1.0 O B:LEU65 4.0 23.1 1.0 C28 B:16T301 4.0 26.2 1.0 N B:ARG48 4.0 21.0 1.0 CB B:ARG48 4.0 19.2 1.0 CA B:PHE66 4.1 19.7 1.0 CE1 B:PHE66 4.2 26.1 1.0 CG2 B:ILE47 4.3 27.1 1.0 C B:LEU65 4.3 23.3 1.0 N B:PHE66 4.4 19.2 1.0 O B:HOH406 4.4 26.7 1.0 CG B:PHE66 4.4 22.0 1.0 C27 B:16T301 4.5 28.7 1.0 C B:ILE47 4.5 25.3 1.0 CB B:VAL51 4.5 28.2 1.0 CG B:ARG48 4.7 27.9 1.0 O B:ILE47 4.7 24.9 1.0 CB B:PHE66 4.9 21.3 1.0 CG1 B:VAL51 4.9 28.3 1.0 O25 B:16T301 4.9 34.9 1.0 CB B:ILE47 5.0 25.1 1.0 O B:GLY44 5.0 23.9 1.0

G.Martinez-Botella, J.T.Loch, O.M.Green, S.P.Kawatkar, N.B.Olivier, P.A.Boriack-Sjodin, T.A.Keating. Sulfonylpiperidines As Novel, Antibacterial Inhibitors of Gram-Positive Thymidylate Kinase (Tmk). Bioorg.Med.Chem.Lett. V. 23 169 2013.
ISSN: ISSN 0960-894X
PubMed: 23206863
DOI: 10.1016/J.BMCL.2012.10.128