Chlorine in PDB 6vv2: Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT1348

The structure of Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT1348, PDB code: 6vv2 was solved by A.Punetha, C.Hou, H.X.Ngo, S.Garneau-Tsodikova, O.V.Tsodikov, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.00 / 2.95
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	175.596, 175.596, 123.975, 90.00, 90.00, 120.00
R / Rfree (%)	18.4 / 23.1

The structure of Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT1348 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT1348 (pdb code 6vv2). 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 Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT1348, PDB code: 6vv2:

Chlorine binding site 1 out of 1 in the Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT1348


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 Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT1348 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl507 b:40.1 occ:1.00 O A:HOH637 3.1 29.2 1.0 O A:THR398 3.5 40.7 1.0 N A:THR398 3.6 41.5 1.0 C A:THR269 3.7 36.2 1.0 CA A:THR269 3.7 36.6 1.0 O A:THR269 4.0 34.9 1.0 N A:HIS270 4.0 36.2 1.0 CB A:GLN397 4.1 41.5 1.0 O A:ILE268 4.2 35.1 1.0 CA A:GLN397 4.4 41.4 1.0 CA A:THR398 4.4 42.4 1.0 C A:THR398 4.4 41.9 1.0 CB A:HIS270 4.4 38.0 1.0 C A:GLN397 4.5 42.2 1.0 CB A:THR398 4.5 44.6 1.0 N A:THR269 4.5 35.2 1.0 CD2 A:HIS270 4.6 36.6 1.0 OG1 A:THR269 4.6 37.0 1.0 OE1 A:GLN397 4.6 42.6 1.0 CA A:HIS270 4.7 38.1 1.0 C A:ILE268 4.7 36.3 1.0 CB A:THR269 4.8 36.9 1.0 CG A:GLN397 4.8 41.1 1.0 O A:HOH633 4.8 36.6 1.0 CG A:HIS270 4.9 37.9 1.0 NH1 A:ARG242 4.9 47.9 1.0 OG1 A:THR398 5.0 43.8 1.0

A.Punetha, H.X.Ngo, S.Y.L.Holbrook, K.D.Green, M.J.Willby, S.A.Bonnett, K.Krieger, E.K.Dennis, J.E.Posey, T.Parish, O.V.Tsodikov, S.Garneau-Tsodikova. Structure-Guided Optimization of Inhibitors of Acetyltransferase Eis Frommycobacterium Tuberculosis. Acs Chem.Biol. 2020.
ISSN: ESSN 1554-8937
PubMed: 32421305
DOI: 10.1021/ACSCHEMBIO.0C00184