Bromine in PDB 4gfd: Thymidylate Kinase (Tmk) From S. Aureus in Complex with Tk-666

All present enzymatic activity of Thymidylate Kinase (Tmk) From S. Aureus in Complex with Tk-666:
2.7.4.9;

The structure of Thymidylate Kinase (Tmk) From S. Aureus in Complex with Tk-666, PDB code: 4gfd was solved by N.B.Olivier, G.Martinez-Botella, T.Keating, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	27.88 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	46.100, 90.540, 48.200, 90.00, 103.08, 90.00
R / Rfree (%)	16.8 / 19.8

The binding sites of Bromine atom in the Thymidylate Kinase (Tmk) From S. Aureus in Complex with Tk-666 (pdb code 4gfd). This binding sites where shown within 5.0 Angstroms radius around Bromine atom.
In total 2 binding sites of Bromine where determined in the Thymidylate Kinase (Tmk) From S. Aureus in Complex with Tk-666, PDB code: 4gfd:
Jump to Bromine binding site number: 1; 2;

Bromine binding site 1 out of 2 in the Thymidylate Kinase (Tmk) From S. Aureus in Complex with Tk-666


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 1 of Thymidylate Kinase (Tmk) From S. Aureus in Complex with Tk-666 within 5.0Å range: probe atom residue distance (Å) B Occ A:Br301 b:21.3 occ:1.00 BR3 A:0YB301 0.0 21.3 1.0 C33 A:0YB301 1.9 23.1 1.0 C34 A:0YB301 2.8 19.6 1.0 C32 A:0YB301 2.9 19.6 1.0 CB A:SER69 3.6 17.2 1.0 CA A:ARG48 3.9 19.0 1.0 OG A:SER69 3.9 18.3 1.0 CG2 A:ILE47 4.0 19.4 1.0 CG2 A:VAL51 4.1 24.1 1.0 N A:ARG48 4.1 19.1 1.0 C29 A:0YB301 4.1 22.1 1.0 CD1 A:PHE66 4.1 18.7 1.0 C31 A:0YB301 4.2 20.7 1.0 O A:LEU65 4.2 16.6 1.0 CB A:ARG48 4.2 17.3 1.0 CA A:PHE66 4.2 12.7 1.0 O A:HOH402 4.4 16.5 1.0 C A:ILE47 4.4 20.1 1.0 CE1 A:PHE66 4.5 19.7 1.0 C A:LEU65 4.5 15.6 1.0 N A:PHE66 4.5 13.8 1.0 O A:ILE47 4.6 20.5 1.0 CB A:VAL51 4.6 24.7 1.0 CG A:PHE66 4.6 17.5 1.0 C30 A:0YB301 4.6 23.3 1.0 CB A:ILE47 4.8 19.6 1.0 CG A:ARG48 4.9 19.1 1.0 O A:GLY44 4.9 18.0 1.0

Bromine binding site 2 out of 2 in the Thymidylate Kinase (Tmk) From S. Aureus in Complex with Tk-666


Mono view


Stereo pair view

A full contact list of Bromine with other atoms in the Br binding site number 2 of Thymidylate Kinase (Tmk) From S. Aureus in Complex with Tk-666 within 5.0Å range: probe atom residue distance (Å) B Occ B:Br301 b:20.8 occ:1.00 BR3 B:0YB301 0.0 20.8 1.0 C33 B:0YB301 1.9 21.1 1.0 C34 B:0YB301 2.8 20.4 1.0 C32 B:0YB301 2.9 17.1 1.0 CB B:SER69 3.6 12.9 1.0 OG B:SER69 3.8 17.2 1.0 CA B:ARG48 3.8 15.0 1.0 CG2 B:ILE47 3.9 17.8 1.0 N B:ARG48 4.0 15.2 1.0 CD1 B:PHE66 4.0 15.5 1.0 CG2 B:VAL51 4.1 20.6 1.0 C29 B:0YB301 4.1 21.3 1.0 C31 B:0YB301 4.1 17.6 1.0 O B:LEU65 4.2 15.1 1.0 CB B:ARG48 4.3 13.4 1.0 CE1 B:PHE66 4.3 15.5 1.0 O B:HOH408 4.3 16.8 1.0 CA B:PHE66 4.3 12.1 1.0 C B:ILE47 4.4 19.6 1.0 O B:ILE47 4.5 19.0 1.0 C B:LEU65 4.5 15.4 1.0 N B:PHE66 4.6 13.3 1.0 CG B:PHE66 4.6 12.5 1.0 CB B:VAL51 4.6 21.1 1.0 C30 B:0YB301 4.7 18.1 1.0 O B:GLY44 4.7 19.8 1.0 CB B:ILE47 4.7 18.5 1.0

T.A.Keating, J.V.Newman, N.B.Olivier, L.G.Otterson, B.Andrews, P.A.Boriack-Sjodin, J.N.Breen, P.Doig, J.Dumas, E.Gangl, O.M.Green, S.Y.Guler, M.F.Hentemann, D.Joseph-Mccarthy, S.Kawatkar, A.Kutschke, J.T.Loch, A.R.Mckenzie, S.Pradeepan, S.Prasad, G.Martinez-Botella. In Vivo Validation of Thymidylate Kinase (Tmk) with A Rationally Designed, Selective Antibacterial Compound. Acs Chem.Biol. V. 7 1866 2012.
ISSN: ISSN 1554-8929
PubMed: 22908966
DOI: 10.1021/CB300316N