Chlorine in PDB 4oxn: Substrate-Like Binding Mode of Inhibitor PT155 to the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha

All present enzymatic activity of Substrate-Like Binding Mode of Inhibitor PT155 to the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha:
1.3.1.9;

The structure of Substrate-Like Binding Mode of Inhibitor PT155 to the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha, PDB code: 4oxn was solved by H.J.Li, P.Pan, C.T.Lai, N.Liu, M.Garcia-Diaz, C.Simmerling, P.J.Tonge, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	44.48 / 2.29
Space group	I 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	88.952, 97.150, 187.009, 90.00, 90.00, 90.00
R / Rfree (%)	17.2 / 20.5

The binding sites of Chlorine atom in the Substrate-Like Binding Mode of Inhibitor PT155 to the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha (pdb code 4oxn). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Substrate-Like Binding Mode of Inhibitor PT155 to the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha, PDB code: 4oxn:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Substrate-Like Binding Mode of Inhibitor PT155 to the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Substrate-Like Binding Mode of Inhibitor PT155 to the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:52.1 occ:1.00 NH1 A:ARG77 3.4 31.1 1.0 N A:GLU62 3.6 34.4 1.0 CA A:LEU61 4.0 37.9 1.0 CD2 A:LEU61 4.1 43.7 1.0 CD A:ARG77 4.1 39.3 1.0 C A:LEU61 4.3 33.3 1.0 CB A:LEU61 4.4 34.2 1.0 CB A:GLU62 4.5 31.8 1.0 CZ A:ARG77 4.5 35.7 1.0 CA A:GLU62 4.6 32.8 1.0 O A:LEU60 4.7 39.0 1.0 NE A:ARG77 4.8 37.5 1.0 CG A:LEU61 4.9 39.2 1.0 O A:GLU62 5.0 35.2 1.0

Chlorine binding site 2 out of 2 in the Substrate-Like Binding Mode of Inhibitor PT155 to the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Substrate-Like Binding Mode of Inhibitor PT155 to the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl304 b:50.9 occ:1.00 NH1 B:ARG77 3.1 28.4 1.0 N B:GLU62 3.3 31.7 1.0 CA B:LEU61 3.8 31.2 1.0 CD B:ARG77 4.0 33.6 1.0 CD2 B:LEU61 4.1 29.7 1.0 C B:LEU61 4.1 32.8 1.0 CB B:LEU61 4.1 31.6 1.0 CZ B:ARG77 4.2 38.0 1.0 CB B:GLU62 4.2 28.1 1.0 CA B:GLU62 4.3 35.5 1.0 NE B:ARG77 4.6 30.5 1.0 O B:GLU62 4.7 34.4 1.0 CG B:LEU61 4.7 30.3 1.0 O B:LEU60 4.8 31.0 1.0

H.J.Li, C.T.Lai, P.Pan, W.Yu, N.Liu, G.R.Bommineni, M.Garcia-Diaz, C.Simmerling, P.J.Tonge. A Structural and Energetic Model For the Slow-Onset Inhibition of the Mycobacterium Tuberculosis Enoyl-Acp Reductase Inha. Acs Chem.Biol. V. 9 986 2014.
ISSN: ESSN 1554-8937
PubMed: 24527857
DOI: 10.1021/CB400896G