Chlorine in PDB 5ebv: Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Inhibitor 11C and Coa

The structure of Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Inhibitor 11C and Coa, PDB code: 5ebv was solved by C.S.Gajadeera, C.Hou, 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 (°)	175.168, 175.168, 122.320, 90.00, 90.00, 120.00
R / Rfree (%)	19.3 / 21.5

The binding sites of Chlorine atom in the Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Inhibitor 11C and Coa (pdb code 5ebv). 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 Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Inhibitor 11C and Coa, PDB code: 5ebv:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Inhibitor 11C and Coa


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 Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Inhibitor 11C and Coa within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:48.0 occ:1.00 CL A:5LR502 0.0 48.0 1.0 C A:5LR502 1.8 46.9 1.0 C1 A:5LR502 2.7 47.4 1.0 C21 A:5LR502 2.8 46.2 1.0 CA A:ARG37 3.6 36.2 1.0 O A:ALA33 3.7 36.0 1.0 N A:ARG37 3.7 34.5 1.0 CG A:ARG37 3.7 43.6 1.0 CD2 A:LEU63 3.7 27.0 1.0 CG2 A:VAL40 3.9 27.4 1.0 CB A:ARG37 4.0 39.7 1.0 C2 A:5LR502 4.0 47.5 1.0 C20 A:5LR502 4.1 47.0 1.0 C A:TRP36 4.1 33.9 1.0 CH2 A:TRP13 4.3 39.2 1.0 O A:TRP36 4.3 33.3 1.0 CB A:TRP36 4.4 33.7 1.0 CZ3 A:TRP13 4.4 39.2 1.0 CD1 A:LEU63 4.5 26.9 1.0 C3 A:5LR502 4.6 47.9 1.0 C A:ALA33 4.7 36.7 1.0 CG A:LEU63 4.7 26.2 1.0 CA A:TRP36 4.9 33.5 1.0 CD1 A:PHE84 4.9 30.8 1.0 CG A:PHE84 4.9 29.5 1.0 C A:ARG37 5.0 34.4 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Inhibitor 11C and Coa


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 Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Inhibitor 11C and Coa within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:44.5 occ:1.00 O A:HOH631 3.4 29.6 1.0 N A:THR398 3.5 26.7 1.0 C A:THR269 3.7 22.9 1.0 O A:THR398 3.7 27.0 1.0 CB A:GLN397 3.9 28.7 1.0 CA A:THR269 3.9 22.8 1.0 N A:HIS270 3.9 23.4 1.0 O A:THR269 4.0 21.5 1.0 CB A:HIS270 4.1 23.8 1.0 CA A:GLN397 4.2 27.7 1.0 CD2 A:HIS270 4.2 24.6 1.0 NE2 A:GLN397 4.3 31.9 1.0 CA A:THR398 4.3 27.0 1.0 C A:GLN397 4.4 27.7 1.0 CG A:GLN397 4.4 29.9 1.0 CB A:THR398 4.4 27.0 1.0 C A:THR398 4.5 27.5 1.0 CA A:HIS270 4.5 24.5 1.0 CG A:HIS270 4.5 24.4 1.0 O A:ILE268 4.5 24.0 1.0 OG1 A:THR269 4.7 22.0 1.0 NH2 A:ARG242 4.8 39.9 1.0 OG1 A:THR398 4.8 26.4 1.0 N A:THR269 4.8 22.7 1.0 CD A:GLN397 4.9 31.5 1.0 CB A:THR269 4.9 22.5 1.0

M.J.Willby, K.D.Green, C.S.Gajadeera, C.Hou, O.V.Tsodikov, J.E.Posey, S.Garneau-Tsodikova. Potent Inhibitors of Acetyltransferase Eis Overcome Kanamycin Resistance in Mycobacterium Tuberculosis. Acs Chem.Biol. V. 11 1639 2016.
ISSN: ESSN 1554-8937
PubMed: 27010218
DOI: 10.1021/ACSCHEMBIO.6B00110