Chlorine in PDB 5x86: Crystal Structure of Tmp Bound Thymidylate Kinase From Thermus Thermophilus HB8

All present enzymatic activity of Crystal Structure of Tmp Bound Thymidylate Kinase From Thermus Thermophilus HB8:
2.7.4.9;

The structure of Crystal Structure of Tmp Bound Thymidylate Kinase From Thermus Thermophilus HB8, PDB code: 5x86 was solved by S.K.Chaudhary, J.Jeyakanthan, K.Sekar, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.01 / 1.19
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	46.901, 47.435, 152.062, 90.00, 90.00, 90.00
R / Rfree (%)	14.1 / 16.8

The structure of Crystal Structure of Tmp Bound Thymidylate Kinase From Thermus Thermophilus HB8 also contains other interesting chemical elements:

Magnesium

(Mg)

8 atoms

The binding sites of Chlorine atom in the Crystal Structure of Tmp Bound Thymidylate Kinase From Thermus Thermophilus HB8 (pdb code 5x86). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Tmp Bound Thymidylate Kinase From Thermus Thermophilus HB8, PDB code: 5x86:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Tmp Bound Thymidylate Kinase From Thermus Thermophilus HB8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Tmp Bound Thymidylate Kinase From Thermus Thermophilus HB8 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl201 b:19.2 occ:1.00 NZ B:LYS16 3.2 20.0 0.5 N B:GLY13 3.3 10.6 1.0 N B:LYS16 3.4 19.3 1.0 NZ B:LYS16 3.5 8.7 0.5 OG1 B:THR17 3.5 19.7 1.0 N B:GLY15 3.5 10.4 1.0 N B:SER14 3.6 9.9 1.0 CG B:LYS16 3.7 13.0 0.5 N B:THR17 3.7 19.8 1.0 CB B:LYS16 3.7 18.6 0.5 O B:HOH388 3.7 25.2 1.0 CE B:LYS16 3.8 16.9 0.5 CA B:GLY13 3.9 10.7 1.0 CB B:THR17 3.9 18.2 1.0 CE B:LYS16 4.0 9.9 0.5 C B:GLY15 4.1 13.5 1.0 O B:LEU11 4.1 9.6 1.0 C B:GLY13 4.1 10.0 1.0 OG B:SER14 4.1 9.4 1.0 CA B:LYS16 4.1 18.0 0.5 CA B:GLY15 4.1 11.8 1.0 OD1 B:ASP12 4.3 13.4 0.5 C B:ASP12 4.3 10.9 1.0 O B:HOH301 4.3 20.9 1.0 CA B:ASP12 4.3 10.4 0.5 CA B:LYS16 4.3 17.6 0.5 C B:SER14 4.4 9.4 1.0 CG B:LYS16 4.4 20.1 0.5 CA B:SER14 4.4 9.0 1.0 CA B:ASP12 4.4 11.1 0.5 CA B:THR17 4.5 19.5 1.0 C B:LYS16 4.5 17.4 1.0 CD B:LYS16 4.5 11.7 0.5 CB B:LYS16 4.6 14.5 0.5 CD B:LYS16 4.7 18.3 0.5 CB B:SER14 4.9 8.9 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Tmp Bound Thymidylate Kinase From Thermus Thermophilus HB8


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Tmp Bound Thymidylate Kinase From Thermus Thermophilus HB8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl201 b:16.8 occ:1.00 O A:HOH377 3.3 17.9 1.0 CD A:LYS16 3.5 10.3 0.5 NZ A:LYS16 3.5 14.6 0.5 N A:GLY13 3.6 15.0 1.0 N A:LYS16 3.6 10.6 1.0 N A:THR17 3.6 10.5 1.0 N A:GLY15 3.6 11.1 1.0 NZ A:LYS16 3.6 5.3 0.5 OG1 A:THR17 3.8 12.3 1.0 N A:SER14 3.8 10.9 1.0 CE A:LYS16 3.9 7.9 0.5 CB A:LYS16 3.9 10.6 0.5 CB A:THR17 4.0 11.2 1.0 CE A:LYS16 4.0 14.0 0.5 C A:GLY15 4.1 9.9 1.0 CA A:GLY15 4.2 10.6 1.0 CA A:GLY13 4.2 15.8 1.0 O A:LEU11 4.2 11.1 1.0 O A:HOH441 4.2 30.2 1.0 OG A:SER14 4.2 10.3 1.0 CA A:LYS16 4.2 10.9 0.5 C A:GLY13 4.3 14.3 1.0 CA A:ASP12 4.4 15.2 0.5 CA A:LYS16 4.4 10.8 0.5 C A:LYS16 4.5 9.7 1.0 CA A:THR17 4.5 9.5 1.0 C A:ASP12 4.5 15.4 0.5 CG A:LYS16 4.5 11.7 0.5 C A:SER14 4.5 9.5 1.0 C A:ASP12 4.6 15.1 0.5 CA A:SER14 4.6 9.9 1.0 OD1 A:ASP12 4.7 14.3 0.5 CG A:LYS16 4.8 11.1 0.5 CB A:LYS16 4.8 10.7 0.5 CA A:ASP12 4.8 15.2 0.5 CD A:LYS16 5.0 11.9 0.5

S.K.Chaudhary, J.Jeyakanthan, K.Sekar. Structural and Functional Roles of Dynamically Correlated Residues in Thymidylate Kinase. Acta Crystallogr D Struct V. 74 341 2018BIOL.
ISSN: ISSN 2059-7983
PubMed: 29652261
DOI: 10.1107/S2059798318002267