Chlorine in PDB 8d25: Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT530

The structure of Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT530, PDB code: 8d25 was solved by A.H.Pang, A.Punetha, 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)	42.03 / 2.05
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	174.927, 174.927, 123.53, 90, 90, 120
R / Rfree (%)	17.6 / 20.4

The binding sites of Chlorine atom in the Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT530 (pdb code 8d25). 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 Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT530, PDB code: 8d25:

Chlorine binding site 1 out of 1 in the Crystal Structure of Acetyltransferase Eis From Mycobacterium Tuberculosis in Complex with Inhibitor SGT530


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 SGT530 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:52.6 occ:1.00 CL1 A:PV3501 0.0 52.6 1.0 C1 A:PV3501 1.7 48.2 1.0 C20 A:PV3501 2.7 44.0 1.0 C2 A:PV3501 2.7 47.6 1.0 CZ3 A:TRP13 3.7 41.0 1.0 CB A:ARG37 3.7 39.5 1.0 O A:ALA33 3.9 43.2 1.0 CH2 A:TRP13 3.9 37.8 1.0 CB A:ALA33 3.9 49.8 1.0 CD2 A:LEU63 4.0 27.7 1.0 C5 A:PV3501 4.0 50.0 1.0 CA A:ARG37 4.0 36.2 1.0 C3 A:PV3501 4.0 48.2 1.0 CG A:ARG37 4.1 47.3 1.0 N A:ARG37 4.2 33.7 1.0 CE2 A:PHE84 4.4 33.8 1.0 CD2 A:PHE84 4.4 34.6 1.0 CA A:ALA33 4.4 50.7 1.0 CD A:ARG37 4.5 50.1 1.0 C4 A:PV3501 4.5 43.3 1.0 C A:ALA33 4.6 48.1 1.0 CZ A:PHE84 4.6 34.1 1.0 CG A:PHE84 4.6 28.8 1.0 CG2 A:VAL40 4.7 26.2 1.0 CD1 A:PHE84 4.8 33.6 1.0 CE1 A:PHE84 4.8 35.1 1.0 CB A:TRP36 4.8 37.3 1.0 C A:TRP36 4.8 34.3 1.0 CE3 A:TRP13 4.9 39.5 1.0

A.H.Pang, K.D.Green, N.T.Chandrika, A.Garzan, A.Punetha, S.Y.L.Holbrook, M.J.Willby, J.E.Posey, O.V.Tsodikov, S.Garneau-Tsodikova. Discovery of Substituted Benzyloxy-Benzylamine Inhibitors of Acetyltransferase Eis and Their Anti-Mycobacterial Activity. Eur.J.Med.Chem. V. 242 14698 2022.
ISSN: ISSN 0223-5234
PubMed: 36037791
DOI: 10.1016/J.EJMECH.2022.114698