Chlorine in PDB 8f4t: Crystal Structure of Acetyltransferase Eis From M. Tuberculosis in Complex with Proguanil

The structure of Crystal Structure of Acetyltransferase Eis From M. Tuberculosis in Complex with Proguanil, PDB code: 8f4t was solved by A.Punetha, A.H.Pang, 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)	41.07 / 1.93
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	175.088, 175.088, 123.104, 90, 90, 120
R / Rfree (%)	17.3 / 20.5

The binding sites of Chlorine atom in the Crystal Structure of Acetyltransferase Eis From M. Tuberculosis in Complex with Proguanil (pdb code 8f4t). 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 M. Tuberculosis in Complex with Proguanil, PDB code: 8f4t:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Acetyltransferase Eis From M. Tuberculosis in Complex with Proguanil


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 M. Tuberculosis in Complex with Proguanil within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:42.2 occ:0.50 CL A:XEW501 0.0 42.2 0.5 CL A:XEW501 0.2 38.3 0.5 C A:XEW501 1.8 34.3 0.5 C A:XEW501 1.9 32.7 0.5 C1 A:XEW501 2.7 33.0 0.5 C10 A:XEW501 2.7 34.0 0.5 C10 A:XEW501 2.8 32.4 0.5 C1 A:XEW501 2.8 32.3 0.5 CZ3 A:TRP13 3.4 35.6 1.0 CB A:ARG37 3.6 36.8 1.0 CH2 A:TRP13 3.6 32.2 1.0 CA A:ARG37 3.7 34.8 1.0 CG A:ARG37 3.7 43.5 1.0 O A:ALA33 3.7 41.7 1.0 CD2 A:LEU63 3.9 24.0 1.0 N A:ARG37 3.9 30.1 1.0 C2 A:XEW501 4.0 35.3 0.5 C9 A:XEW501 4.0 35.2 0.5 C9 A:XEW501 4.1 33.6 0.5 C2 A:XEW501 4.1 34.1 0.5 CG2 A:VAL40 4.4 24.7 1.0 CD A:ARG37 4.4 40.9 1.0 CD2 A:PHE84 4.5 27.2 1.0 C3 A:XEW501 4.5 34.9 0.5 CE2 A:PHE84 4.5 28.2 1.0 C A:TRP36 4.6 32.3 1.0 CE3 A:TRP13 4.6 36.6 1.0 C3 A:XEW501 4.6 32.2 0.5 C A:ALA33 4.6 45.6 1.0 CZ2 A:TRP13 4.9 32.4 1.0 CG A:PHE84 4.9 26.1 1.0 CB A:TRP36 4.9 38.8 1.0 O A:TRP36 5.0 31.3 1.0 CZ A:PHE84 5.0 26.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Acetyltransferase Eis From M. Tuberculosis in Complex with Proguanil


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 M. Tuberculosis in Complex with Proguanil within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:38.3 occ:0.50 CL A:XEW501 0.0 38.3 0.5 CL A:XEW501 0.2 42.2 0.5 C A:XEW501 1.6 34.3 0.5 C A:XEW501 1.8 32.7 0.5 C1 A:XEW501 2.5 33.0 0.5 C10 A:XEW501 2.6 34.0 0.5 C1 A:XEW501 2.7 32.3 0.5 C10 A:XEW501 2.7 32.4 0.5 CZ3 A:TRP13 3.6 35.6 1.0 CB A:ARG37 3.6 36.8 1.0 CA A:ARG37 3.6 34.8 1.0 O A:ALA33 3.7 41.7 1.0 CH2 A:TRP13 3.8 32.2 1.0 C2 A:XEW501 3.8 35.3 0.5 CG A:ARG37 3.8 43.5 1.0 N A:ARG37 3.9 30.1 1.0 C9 A:XEW501 3.9 35.2 0.5 CD2 A:LEU63 3.9 24.0 1.0 C2 A:XEW501 4.0 34.1 0.5 C9 A:XEW501 4.0 33.6 0.5 CG2 A:VAL40 4.3 24.7 1.0 C3 A:XEW501 4.3 34.9 0.5 C A:TRP36 4.5 32.3 1.0 C3 A:XEW501 4.5 32.2 0.5 CD2 A:PHE84 4.5 27.2 1.0 CD A:ARG37 4.5 40.9 1.0 CE2 A:PHE84 4.6 28.2 1.0 C A:ALA33 4.6 45.6 1.0 CE3 A:TRP13 4.7 36.6 1.0 CB A:TRP36 4.8 38.8 1.0 O A:TRP36 4.8 31.3 1.0 CG A:PHE84 4.8 26.1 1.0 CZ2 A:TRP13 5.0 32.4 1.0

A.H.Pang, K.D.Green, A.Punetha, N.Thamban Chandrika, K.C.Howard, S.Garneau-Tsodikova, O.V.Tsodikov. Discovery and Mechanistic Analysis of Structurally Diverse Inhibitors of Acetyltransferase Eis Among Fda-Approved Drugs. Biochemistry 2023.
ISSN: ISSN 0006-2960
PubMed: 36657084
DOI: 10.1021/ACS.BIOCHEM.2C00658