Fluorine 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:

Chlorine

(Cl)

2 atoms

The binding sites of Fluorine 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 Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the Inha:GSK_SB713 Complex, PDB code: 4qxm:
Jump to Fluorine binding site number: 1; 2;

Fluorine 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 Fluorine with other atoms in the F 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:F302 b:31.1 occ:1.00 F21 A:713302 0.0 31.1 1.0 C20 A:713302 1.4 30.2 1.0 C19 A:713302 2.4 30.0 1.0 C22 A:713302 2.5 31.1 1.0 CD1 A:LEU207 3.1 46.0 1.0 CG1 A:ILE202 3.3 26.6 1.0 CB A:ALA201 3.6 28.7 1.0 C17 A:713302 3.7 28.1 1.0 C23 A:713302 3.7 27.6 1.0 N A:ILE202 3.8 31.8 1.0 CB A:ALA206 3.9 36.5 1.0 O A:ALA198 3.9 34.8 1.0 C A:ALA201 4.1 34.5 1.0 CA A:ILE202 4.1 31.2 1.0 CD2 A:LEU207 4.2 38.7 1.0 CG A:LEU207 4.2 41.5 1.0 C16 A:713302 4.2 29.6 1.0 CD1 A:ILE202 4.3 27.6 1.0 CB A:ILE202 4.4 28.4 1.0 CA A:ALA201 4.5 30.6 1.0 O A:ALA201 4.6 35.0 1.0 C A:ALA198 4.9 34.9 1.0

Fluorine 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 Fluorine with other atoms in the F 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:F302 b:44.2 occ:1.00 F21 C:713302 0.0 44.2 1.0 C20 C:713302 1.4 43.3 1.0 C19 C:713302 2.4 40.4 1.0 C22 C:713302 2.5 43.2 1.0 CB C:ALA206 3.3 27.6 1.0 CG1 C:ILE202 3.4 25.4 1.0 CB C:ALA201 3.5 38.8 1.0 N C:ILE202 3.7 35.5 1.0 C17 C:713302 3.7 37.2 1.0 C23 C:713302 3.7 40.4 1.0 O C:ALA198 3.8 32.1 1.0 CG C:LEU207 4.0 34.2 1.0 C C:ALA201 4.0 40.5 1.0 CA C:ILE202 4.1 36.5 1.0 C16 C:713302 4.2 39.7 1.0 CD2 C:LEU207 4.3 33.9 1.0 CA C:ALA201 4.4 40.6 1.0 CB C:ILE202 4.4 30.5 1.0 CD1 C:LEU207 4.4 34.0 1.0 CD1 C:ILE202 4.5 27.4 1.0 CA C:ALA206 4.6 29.8 1.0 O C:ALA201 4.6 42.2 1.0 C C:ALA206 4.7 28.2 1.0 C C:ALA198 4.8 32.7 1.0 N C:LEU207 4.9 27.0 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