Fluorine in PDB 5d6r: Acetolactate Synthase From Klebsiella Pneumoniae in Complex with Mechanism-Based Inhibitor

All present enzymatic activity of Acetolactate Synthase From Klebsiella Pneumoniae in Complex with Mechanism-Based Inhibitor:
2.2.1.6;

The structure of Acetolactate Synthase From Klebsiella Pneumoniae in Complex with Mechanism-Based Inhibitor, PDB code: 5d6r was solved by A.J.Latta, F.H.Andrews, M.J.Mcleish, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	55.07 / 2.28
Space group	I 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	85.120, 133.350, 110.624, 90.00, 95.40, 90.00
R / Rfree (%)	20.1 / 23.6

The structure of Acetolactate Synthase From Klebsiella Pneumoniae in Complex with Mechanism-Based Inhibitor also contains other interesting chemical elements:

Magnesium

(Mg)

5 atoms

The binding sites of Fluorine atom in the Acetolactate Synthase From Klebsiella Pneumoniae in Complex with Mechanism-Based Inhibitor (pdb code 5d6r). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Acetolactate Synthase From Klebsiella Pneumoniae in Complex with Mechanism-Based Inhibitor, PDB code: 5d6r:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Acetolactate Synthase From Klebsiella Pneumoniae in Complex with Mechanism-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Acetolactate Synthase From Klebsiella Pneumoniae in Complex with Mechanism-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:F605 b:79.0 occ:0.95 F12 B:EN0605 0.0 79.0 0.9 C11 B:EN0605 1.3 78.5 1.0 C09 B:EN0605 2.3 77.8 1.0 P13 B:EN0605 2.7 1.0 0.7 C08 B:EN0605 2.8 75.4 1.0 O14 B:EN0605 3.1 0.1 1.0 O16 B:EN0605 3.2 0.9 1.0 N07 B:EN0605 3.4 73.4 1.0 O10 B:EN0605 3.5 78.0 1.0 CG2 B:VAL480 3.5 45.8 1.0 C06 B:EN0605 3.6 72.8 1.0 S17 B:EN0605 3.8 94.8 1.0 O15 B:EN0605 3.9 0.1 0.6 CE B:MET479 3.9 60.5 1.0 OE1 B:GLN483 4.0 75.0 1.0 C30 B:EN0605 4.4 71.2 1.0 CB B:VAL480 4.6 48.2 1.0 O B:HOH715 4.7 38.1 1.0 CA B:VAL480 4.7 49.6 1.0 C18 B:EN0605 4.8 70.2 1.0 N B:VAL480 4.8 49.9 1.0 O B:MET479 4.9 57.8 1.0 C B:MET479 4.9 58.3 1.0 CG B:MET479 5.0 56.9 1.0

Fluorine binding site 2 out of 2 in the Acetolactate Synthase From Klebsiella Pneumoniae in Complex with Mechanism-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Acetolactate Synthase From Klebsiella Pneumoniae in Complex with Mechanism-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ M:F604 b:70.4 occ:0.69 F12 M:EN0604 0.0 70.4 0.7 C11 M:EN0604 1.3 69.9 1.0 C09 M:EN0604 2.3 68.2 1.0 P13 M:EN0604 2.7 0.0 0.9 C08 M:EN0604 2.7 65.8 1.0 O16 M:EN0604 2.9 0.2 0.5 N07 M:EN0604 3.2 62.7 1.0 CG2 M:VAL480 3.3 33.0 1.0 C06 M:EN0604 3.4 61.9 1.0 O14 M:EN0604 3.4 0.1 1.0 O10 M:EN0604 3.5 69.0 1.0 O15 M:EN0604 3.8 0.1 0.5 S17 M:EN0604 3.9 84.5 1.0 CE M:MET479 4.2 53.1 1.0 C30 M:EN0604 4.3 60.1 1.0 CA M:VAL480 4.4 33.3 1.0 CB M:VAL480 4.4 34.1 1.0 N M:VAL480 4.6 35.0 1.0 O M:MET479 4.7 45.0 1.0 C18 M:EN0604 4.7 59.0 1.0 C M:MET479 4.7 44.2 1.0 C05 M:EN0604 4.8 30.3 1.0 CG1 M:VAL480 4.9 35.6 1.0

A.J.Latta, F.H.Andrews, M.J.Mcleish. Acetolactate Synthase From Klebsiella Pneumoniae in Complex with Mechanism-Based Inhibitor To Be Published.