Chlorine in PDB 4qxm: Crystal Structure of the Inha:GSK_SB713 Complex

All present enzymatic activity of Crystal Structure of the Inha:GSK_SB713 Complex:
1.3.1.9;

The structure of Crystal Structure of the Inha:GSK_SB713 Complex, PDB code: 4qxm was solved by G.Gulten, J.C.Sacchettini, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.58 / 2.20
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	84.359, 83.627, 86.037, 90.00, 115.31, 90.00
R / Rfree (%)	19.1 / 22.2

The structure of Crystal Structure of the Inha:GSK_SB713 Complex also contains other interesting chemical elements:

Fluorine

(F)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Inha:GSK_SB713 Complex (pdb code 4qxm). 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 the Inha:GSK_SB713 Complex, PDB code: 4qxm:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of the Inha:GSK_SB713 Complex


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 the Inha:GSK_SB713 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl302 b:46.2 occ:1.00 CL1 A:713302 0.0 46.2 1.0 C17 A:713302 1.7 28.1 1.0 C19 A:713302 2.7 30.0 1.0 C16 A:713302 2.7 29.6 1.0 C15 A:713302 3.0 30.7 1.0 O A:MET103 3.0 37.6 1.0 N14 A:713302 3.2 26.4 1.0 O A:MET98 3.7 33.2 1.0 CB A:MET103 3.8 34.0 1.0 CG A:MET103 3.8 34.9 1.0 C A:MET103 3.8 36.0 1.0 CA A:GLN100 3.9 34.9 1.0 C20 A:713302 4.0 30.2 1.0 C23 A:713302 4.0 27.6 1.0 SD A:MET103 4.2 35.7 1.0 N A:GLN100 4.3 33.2 1.0 C13 A:713302 4.3 30.5 1.0 O A:PRO99 4.4 40.3 1.0 CA A:MET103 4.4 33.3 1.0 C A:PRO99 4.4 33.0 1.0 C22 A:713302 4.5 31.1 1.0 C25 A:713302 4.5 26.0 1.0 CG A:GLN100 4.7 44.2 1.0 CB A:GLN100 4.7 40.1 1.0 CD1 A:ILE202 4.8 27.6 1.0 N A:GLY104 4.8 33.2 1.0 C A:MET98 4.8 30.1 1.0 C12 A:713302 4.9 29.8 1.0 CE A:MET103 4.9 39.2 1.0 C A:GLN100 4.9 29.3 1.0 CD2 A:LEU207 5.0 38.7 1.0 N A:MET103 5.0 35.3 1.0 O24 A:713302 5.0 28.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of the Inha:GSK_SB713 Complex


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 the Inha:GSK_SB713 Complex within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl302 b:39.4 occ:1.00 CL1 C:713302 0.0 39.4 1.0 C17 C:713302 1.7 37.2 1.0 C16 C:713302 2.7 39.7 1.0 C19 C:713302 2.7 40.4 1.0 C15 C:713302 2.9 39.2 1.0 O C:MET103 3.0 34.6 1.0 N14 C:713302 3.1 37.7 1.0 O C:MET98 3.9 35.5 1.0 C C:MET103 3.9 32.3 1.0 CA C:GLN100 3.9 26.4 1.0 C23 C:713302 4.0 40.4 1.0 C20 C:713302 4.0 43.3 1.0 CB C:MET103 4.1 26.5 1.0 CG C:MET103 4.1 28.5 1.0 C13 C:713302 4.2 35.2 1.0 N C:GLN100 4.3 31.2 1.0 CG C:GLN100 4.3 26.6 1.0 SD C:MET103 4.5 33.9 1.0 C22 C:713302 4.5 43.2 1.0 C C:PRO99 4.5 30.7 1.0 O C:PRO99 4.5 28.8 1.0 CB C:GLN100 4.5 23.8 1.0 C11 C:713302 4.6 24.4 1.0 CA C:MET103 4.6 27.9 1.0 CD1 C:LEU207 4.8 34.0 1.0 N C:GLY104 4.8 32.3 1.0 C12 C:713302 4.9 27.3 1.0 CA C:GLY104 4.9 32.8 1.0

A.Guardia, G.Gulten, R.Fernandez, J.Gomez, F.Wang, M.Convery, D.Blanco, M.Martinez, E.Perez-Herran, M.Alonso, F.Ortega, J.Rullas, D.Calvo, L.Mata, R.Young, J.C.Sacchettini, A.Mendoza-Losana, M.Remuinan, L.Ballell Pages, J.Castro-Pichel. N-Benzyl-4-((Heteroaryl)Methyl)Benzamides: A New Class of Direct Nadh-Dependent 2-Trans Enoyl-Acyl Carrier Protein Reductase (Inha) Inhibitors with Antitubercular Activity. Chemmedchem V. 11 687 2016.
ISSN: ISSN 1860-7179
PubMed: 26934341
DOI: 10.1002/CMDC.201600020