Chlorine in PDB 6vur: Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT366

The structure of Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT366, PDB code: 6vur 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)	40.00 / 2.20
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	174.776, 174.776, 123.268, 90.00, 90.00, 120.00
R / Rfree (%)	18 / 21

The structure of Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT366 also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT366 (pdb code 6vur). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT366, PDB code: 6vur:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT366


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 SGT366 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl511 b:50.4 occ:1.00 OG1 A:THR70 2.7 22.7 1.0 NH1 A:ARG183 2.9 25.6 1.0 O A:ARG68 3.0 23.0 1.0 O A:GLY189 3.2 23.8 1.0 N A:THR70 3.3 23.2 1.0 CD A:ARG183 3.4 25.6 1.0 C A:ARG68 3.5 23.1 1.0 C A:LEU69 3.7 23.7 1.0 C A:GLY189 3.7 23.8 1.0 N A:LEU191 3.8 26.5 1.0 CG1 A:VAL76 3.8 26.1 1.0 CB A:THR70 3.8 23.2 1.0 CA A:LEU69 3.9 23.3 1.0 N A:LEU69 3.9 22.7 1.0 CZ A:ARG183 3.9 25.9 1.0 CA A:THR70 3.9 23.1 1.0 O A:ARG183 4.0 26.1 1.0 CA A:LEU190 4.0 24.3 1.0 C A:LEU190 4.1 24.8 1.0 NE A:ARG183 4.1 25.5 1.0 N A:LEU190 4.1 24.0 1.0 CG2 A:VAL76 4.3 25.9 1.0 CB A:ARG68 4.3 24.3 1.0 O A:LEU69 4.4 24.3 1.0 CA A:ARG68 4.6 23.7 1.0 CB A:VAL76 4.6 26.2 1.0 C A:ARG183 4.6 26.1 1.0 CA A:GLY189 4.7 23.6 1.0 CG A:ARG183 4.7 26.0 1.0 CA A:LEU191 4.8 27.4 1.0 CB A:ARG183 4.8 25.8 1.0 CB A:LEU191 4.9 28.6 1.0 O A:LEU190 4.9 24.9 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT366


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 Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT366 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl512 b:58.6 occ:1.00 O A:HIS277 3.1 24.1 1.0 N A:ALA153 3.3 36.9 1.0 CA A:ALA153 3.5 38.6 1.0 CB A:HIS150 3.5 30.7 1.0 CB A:ALA153 3.7 37.6 1.0 CA A:LEU278 3.7 24.7 1.0 C A:ASP152 3.8 35.9 1.0 CB A:ASP152 3.9 37.4 1.0 C A:HIS277 4.0 25.4 1.0 O A:LEU278 4.1 25.8 1.0 CD2 A:LEU278 4.1 25.6 1.0 CG A:HIS150 4.2 31.2 1.0 C A:LEU278 4.2 25.1 1.0 N A:LEU278 4.3 25.0 1.0 CA A:ASP152 4.3 36.2 1.0 O A:ASP152 4.5 35.1 1.0 ND1 A:HIS150 4.5 31.4 1.0 N A:ASP152 4.7 35.6 1.0 CA A:HIS150 4.7 30.9 1.0 O A:HIS150 4.8 31.3 1.0 CB A:LEU278 4.8 25.0 1.0 C A:HIS150 4.9 31.4 1.0 CG A:LEU278 5.0 25.5 1.0 N A:HIS150 5.0 31.2 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT366


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT366 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl514 b:52.6 occ:1.00 O A:HOH726 2.6 41.7 1.0 O A:HOH777 3.3 29.6 1.0 CA A:GLY95 3.3 39.9 1.0 N A:ARG98 3.4 36.4 1.0 C A:GLY95 3.6 38.2 1.0 CB A:LEU97 3.7 35.5 1.0 N A:LEU97 3.7 34.2 1.0 CB A:ARG98 3.9 42.3 1.0 N A:LEU96 4.0 36.2 1.0 N A:GLY95 4.0 40.9 1.0 CA A:LEU97 4.1 35.8 1.0 O A:GLY95 4.1 35.7 1.0 C A:LEU97 4.2 35.5 1.0 CA A:ARG98 4.3 38.3 1.0 C A:LEU96 4.7 35.0 1.0 CG A:LEU97 4.7 36.4 1.0 O A:HOH695 4.8 28.7 1.0 CA A:LEU96 5.0 35.8 1.0 CD2 A:LEU97 5.0 37.0 1.0 O A:HOH679 5.0 46.2 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