Chlorine in PDB 4xwa: Tmk From S.Aureus in Complex with the Piperidinyl Thymine Class Inhibitor with A C5 Ethyl-Amine

All present enzymatic activity of Tmk From S.Aureus in Complex with the Piperidinyl Thymine Class Inhibitor with A C5 Ethyl-Amine:
2.7.4.9;

The structure of Tmk From S.Aureus in Complex with the Piperidinyl Thymine Class Inhibitor with A C5 Ethyl-Amine, PDB code: 4xwa 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)	33.83 / 1.89
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	45.483, 89.806, 50.875, 90.00, 99.29, 90.00
R / Rfree (%)	19.3 / 22.9

The binding sites of Chlorine atom in the Tmk From S.Aureus in Complex with the Piperidinyl Thymine Class Inhibitor with A C5 Ethyl-Amine (pdb code 4xwa). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Tmk From S.Aureus in Complex with the Piperidinyl Thymine Class Inhibitor with A C5 Ethyl-Amine, PDB code: 4xwa:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Tmk From S.Aureus in Complex with the Piperidinyl Thymine Class Inhibitor with A C5 Ethyl-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Tmk From S.Aureus in Complex with the Piperidinyl Thymine Class Inhibitor with A C5 Ethyl-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl301 b:21.2 occ:1.00 CL A:43N301 0.0 21.2 1.0 C18 A:43N301 1.7 20.1 1.0 C19 A:43N301 2.6 20.8 1.0 C17 A:43N301 2.7 18.4 1.0 CB A:SER69 3.6 14.7 1.0 CA A:ARG48 3.8 18.1 1.0 OG A:SER69 3.9 19.8 1.0 C14 A:43N301 3.9 19.2 1.0 C16 A:43N301 4.0 18.9 1.0 CD1 A:PHE66 4.0 18.0 1.0 CG2 A:VAL51 4.0 24.3 1.0 N A:ARG48 4.0 18.2 1.0 CG2 A:ILE47 4.0 17.3 1.0 CE1 A:PHE66 4.1 18.6 1.0 CB A:ARG48 4.2 17.6 1.0 O A:LEU65 4.3 14.9 1.0 C A:ILE47 4.4 21.7 1.0 CA A:PHE66 4.4 13.6 1.0 C15 A:43N301 4.5 19.4 1.0 O A:HOH465 4.5 12.3 1.0 CB A:VAL51 4.5 25.4 1.0 O A:ILE47 4.5 22.4 1.0 C A:LEU65 4.6 16.1 1.0 CG A:PHE66 4.7 15.7 1.0 N A:PHE66 4.7 14.1 1.0 CG A:ARG48 4.8 24.1 1.0 O A:GLY44 4.9 17.2 1.0 CB A:ILE47 4.9 17.1 1.0 CZ A:PHE66 5.0 18.5 1.0 CG1 A:VAL51 5.0 25.2 1.0 O13 A:43N301 5.0 20.3 1.0

Chlorine binding site 2 out of 2 in the Tmk From S.Aureus in Complex with the Piperidinyl Thymine Class Inhibitor with A C5 Ethyl-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Tmk From S.Aureus in Complex with the Piperidinyl Thymine Class Inhibitor with A C5 Ethyl-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl301 b:21.2 occ:1.00 CL B:43N301 0.0 21.2 1.0 C18 B:43N301 1.7 19.9 1.0 C19 B:43N301 2.7 17.2 1.0 C17 B:43N301 2.7 18.8 1.0 CB B:SER69 3.6 16.6 1.0 CA B:ARG48 3.8 16.0 1.0 OG B:SER69 3.8 19.0 1.0 C14 B:43N301 4.0 17.7 1.0 CG2 B:ILE47 4.0 19.6 1.0 N B:ARG48 4.0 16.2 1.0 C16 B:43N301 4.0 17.1 1.0 CD1 B:PHE66 4.0 15.9 1.0 CG2 B:VAL51 4.1 23.9 1.0 CB B:ARG48 4.2 14.4 1.0 CE1 B:PHE66 4.2 16.0 1.0 O B:LEU65 4.3 13.4 1.0 C B:ILE47 4.4 20.4 1.0 CA B:PHE66 4.4 11.8 1.0 C15 B:43N301 4.5 18.8 1.0 O B:HOH443 4.5 15.0 1.0 O B:ILE47 4.6 20.8 1.0 CB B:VAL51 4.6 23.8 1.0 CG B:PHE66 4.7 13.6 1.0 C B:LEU65 4.7 14.9 1.0 N B:PHE66 4.7 12.2 1.0 O B:GLY44 4.8 18.3 1.0 CG B:ARG48 4.8 22.2 1.0 CB B:ILE47 4.8 18.0 1.0 O13 B:43N301 5.0 18.3 1.0

S.Y.Guler, G.Martinez-Botella, J.Breen, S.Kawatkar, J.Loch, N.B.Olivier, H.Wang, T.Keating, L.Otterson. A Highly Potent Antibacterial Inhibitor of Gram-Positive Bacterial Thymidylate Kinase (Tmk): Sar of Piperidinyl Thymines at Position C5 and L1 Bioorg Med Chem Lett 2015.
ISSN: ESSN 1464-3405