Chlorine in PDB 5cs2: Crystal Structure of Plasmodium Falciparum Diadenosine Triphosphate Hydrolase in Complex with Cyclomarin A

The structure of Crystal Structure of Plasmodium Falciparum Diadenosine Triphosphate Hydrolase in Complex with Cyclomarin A, PDB code: 5cs2 was solved by N.Ostermann, E.Schmitt, B.Gerhartz, A.Hinniger, C.Delmas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	17.50 / 1.65
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	45.953, 45.953, 138.440, 90.00, 90.00, 120.00
R / Rfree (%)	19.5 / 22.3

The binding sites of Chlorine atom in the Crystal Structure of Plasmodium Falciparum Diadenosine Triphosphate Hydrolase in Complex with Cyclomarin A (pdb code 5cs2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of Plasmodium Falciparum Diadenosine Triphosphate Hydrolase in Complex with Cyclomarin A, PDB code: 5cs2:

Chlorine binding site 1 out of 1 in the Crystal Structure of Plasmodium Falciparum Diadenosine Triphosphate Hydrolase in Complex with Cyclomarin A


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 Plasmodium Falciparum Diadenosine Triphosphate Hydrolase in Complex with Cyclomarin A within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1000 b:26.3 occ:1.00 O A:HOH1153 3.3 35.7 1.0 N A:ASP112 3.3 24.3 1.0 N A:ILE26 3.4 21.1 1.0 O A:HOH1200 3.4 40.8 1.0 CA A:GLY25 3.6 20.2 1.0 CG1 A:ILE26 3.9 22.3 1.0 CA A:VAL111 3.9 22.2 1.0 CG1 A:VAL111 3.9 23.7 1.0 C A:GLY25 4.0 21.4 1.0 CG2 A:ILE26 4.0 23.0 1.0 C A:VAL111 4.1 26.7 1.0 CB A:ASP112 4.1 26.1 1.0 CA A:ASP112 4.2 23.2 1.0 CB A:ILE26 4.3 21.9 1.0 CG A:ASP112 4.3 41.0 1.0 OD2 A:ASP112 4.3 42.3 1.0 CB A:VAL111 4.4 24.1 1.0 CA A:ILE26 4.5 19.6 1.0 CD1 A:ILE26 4.5 28.9 1.0 CE2 A:TYR27 4.7 30.2 1.0 O A:THR110 4.7 34.4 1.0 C A:ASP112 4.8 24.7 1.0 CD2 A:TYR27 4.8 28.2 1.0 N A:GLY25 4.9 20.6 1.0 OD1 A:ASP112 5.0 44.0 1.0 CG2 A:VAL111 5.0 24.1 1.0

N.Burstner, S.Roggo, N.Ostermann, J.Blank, C.Delmas, F.Freuler, B.Gerhartz, A.Hinniger, D.Hoepfner, B.Liechty, M.Mihalic, J.Murphy, D.Pistorius, M.Rottmann, J.R.Thomas, M.Schirle, E.K.Schmitt. Gift From Nature: Cyclomarin A Kills Mycobacteria and Malaria Parasites By Distinct Modes of Action. Chembiochem V. 16 2433 2015.
ISSN: ESSN 1439-7633
PubMed: 26472355
DOI: 10.1002/CBIC.201500472