Chlorine in PDB 2yog: Plasmodium Falciparum Thymidylate Kinase in Complex with A (Thio)Urea-Alpha-Deoxythymidine Inhibitor

All present enzymatic activity of Plasmodium Falciparum Thymidylate Kinase in Complex with A (Thio)Urea-Alpha-Deoxythymidine Inhibitor:
2.7.4.9;

The structure of Plasmodium Falciparum Thymidylate Kinase in Complex with A (Thio)Urea-Alpha-Deoxythymidine Inhibitor, PDB code: 2yog was solved by C.Huaqing, J.Carrero-Lerida, A.P.G.Silva, J.L.Whittingham, J.A.Brannigan, L.M.Ruiz-Perez, K.D.Read, K.S.Wilson, D.Gonzalez-Pacanowska, I.H.Gilbert, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	23.37 / 1.50
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	49.060, 58.790, 71.710, 90.00, 95.78, 90.00
R / Rfree (%)	18.233 / 23.262

The structure of Plasmodium Falciparum Thymidylate Kinase in Complex with A (Thio)Urea-Alpha-Deoxythymidine Inhibitor also contains other interesting chemical elements:

Fluorine

(F)

6 atoms

The binding sites of Chlorine atom in the Plasmodium Falciparum Thymidylate Kinase in Complex with A (Thio)Urea-Alpha-Deoxythymidine Inhibitor (pdb code 2yog). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Plasmodium Falciparum Thymidylate Kinase in Complex with A (Thio)Urea-Alpha-Deoxythymidine Inhibitor, PDB code: 2yog:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Plasmodium Falciparum Thymidylate Kinase in Complex with A (Thio)Urea-Alpha-Deoxythymidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Plasmodium Falciparum Thymidylate Kinase in Complex with A (Thio)Urea-Alpha-Deoxythymidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl211 b:44.0 occ:0.50 CLA A:74X211 0.0 44.0 0.5 CAW A:74X211 1.7 41.5 0.5 CAK A:74X211 2.7 40.9 0.5 CAX A:74X211 2.7 41.1 0.5 FAF A:74X211 3.0 42.0 0.5 CBE A:74X211 3.2 41.5 0.5 FAG A:74X211 3.3 42.1 0.5 CAJ A:74X211 4.0 39.6 0.5 CAL A:74X211 4.0 39.4 0.5 O A:HOH2081 4.4 40.3 1.0 FAH A:74X211 4.5 42.3 0.5 O A:LEU59 4.5 23.9 1.0 CAV A:74X211 4.5 38.4 1.0 CG A:LYS60 4.5 26.8 0.5 CG A:LYS60 4.8 26.7 0.5 CA A:LYS60 5.0 25.9 0.5 CA A:LYS60 5.0 25.9 0.5

Chlorine binding site 2 out of 2 in the Plasmodium Falciparum Thymidylate Kinase in Complex with A (Thio)Urea-Alpha-Deoxythymidine Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Plasmodium Falciparum Thymidylate Kinase in Complex with A (Thio)Urea-Alpha-Deoxythymidine Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl211 b:34.2 occ:1.00 CLA B:74X211 0.0 34.2 1.0 CAW B:74X211 1.7 28.9 1.0 CAK B:74X211 2.7 30.7 1.0 CAX B:74X211 2.7 25.8 1.0 FAG B:74X211 3.0 23.5 1.0 FAH B:74X211 3.1 26.9 1.0 CBE B:74X211 3.1 24.9 1.0 O B:HOH2022 3.4 34.9 1.0 CG B:LYS60 3.7 18.5 1.0 O B:LEU59 4.0 16.2 1.0 O B:HOH2069 4.0 27.6 1.0 CAL B:74X211 4.0 23.4 1.0 CAJ B:74X211 4.0 28.6 1.0 CA B:LYS60 4.1 17.5 1.0 C B:LEU59 4.3 15.4 1.0 N B:LYS60 4.4 15.9 1.0 O B:HOH2071 4.4 44.7 1.0 FAF B:74X211 4.4 25.5 1.0 CB B:LYS60 4.5 16.8 1.0 CAV B:74X211 4.5 25.9 1.0 CD B:LYS60 4.7 21.6 1.0 CE B:LYS60 4.9 24.5 1.0

H.Cui, J.Carrero-Lerida, A.P.G.Silva, J.L.Whittingham, J.A.Brannigan, L.M.Ruiz-Perez, K.D.Read, K.S.Wilson, D.Gonzalez-Pacanowska, I.H.Gilbert. Synthesis and Evaluation of Alpha-Thymidine Analogues As Novel Antimalarials. J.Med.Chem. V. 55 10948 2012.
ISSN: ISSN 0022-2623
PubMed: 23240776
DOI: 10.1021/JM301328H