Fluorine in PDB 8a1m: Crystal Structure of the Transpeptidase LDTMT2 From Mycobacterium Tuberculosis in Complex with Maleimide Analogue 4

The structure of Crystal Structure of the Transpeptidase LDTMT2 From Mycobacterium Tuberculosis in Complex with Maleimide Analogue 4, PDB code: 8a1m was solved by M.De Munnik, P.A.Lang, J.Brem, C.J.Schofield, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.66 / 2.30
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	61.7, 95.07, 75.45, 90, 92.22, 90
R / Rfree (%)	21.8 / 24.9

The structure of Crystal Structure of the Transpeptidase LDTMT2 From Mycobacterium Tuberculosis in Complex with Maleimide Analogue 4 also contains other interesting chemical elements:

Chlorine	(Cl)	4 atoms
Sodium	(Na)	3 atoms

The binding sites of Fluorine atom in the Crystal Structure of the Transpeptidase LDTMT2 From Mycobacterium Tuberculosis in Complex with Maleimide Analogue 4 (pdb code 8a1m). 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 Transpeptidase LDTMT2 From Mycobacterium Tuberculosis in Complex with Maleimide Analogue 4, PDB code: 8a1m:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the Transpeptidase LDTMT2 From Mycobacterium Tuberculosis in Complex with Maleimide Analogue 4


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 Transpeptidase LDTMT2 From Mycobacterium Tuberculosis in Complex with Maleimide Analogue 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:57.4 occ:1.00 F21 A:KUL501 0.0 57.4 1.0 C20 A:KUL501 1.4 55.9 1.0 C22 A:KUL501 2.4 59.8 1.0 C06 A:KUL501 2.4 58.0 1.0 N07 A:KUL501 2.8 58.4 1.0 N A:CYS354 2.9 46.9 1.0 O A:GLY332 2.9 49.1 1.0 C A:GLY353 3.1 50.0 1.0 CA A:VAL333 3.2 44.6 1.0 CA A:GLY353 3.2 52.2 1.0 C A:GLY332 3.4 47.1 1.0 CG2 A:VAL333 3.4 44.6 1.0 SG A:CYS354 3.5 43.2 1.0 N A:VAL333 3.5 42.9 1.0 C08 A:KUL501 3.6 60.4 1.0 CA A:CYS354 3.6 46.3 1.0 C05 A:KUL501 3.6 61.2 1.0 C23 A:KUL501 3.6 60.6 1.0 C18 A:KUL501 3.7 57.0 1.0 O A:HIS352 3.7 56.6 1.0 O A:GLY353 3.8 47.1 1.0 CB A:VAL333 3.8 43.6 1.0 N A:GLY353 3.8 54.5 1.0 O17 A:KUL501 3.8 69.7 1.0 C A:HIS352 4.0 57.7 1.0 CB A:CYS354 4.0 49.8 1.0 C04 A:KUL501 4.1 62.0 1.0 C10 A:KUL501 4.2 56.1 1.0 CG1 A:VAL333 4.3 43.2 1.0 O19 A:KUL501 4.3 56.0 1.0 C A:VAL333 4.4 43.0 1.0 N A:PHE334 4.4 42.6 1.0 CA A:GLY332 4.5 46.8 1.0 C09 A:KUL501 4.6 63.7 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Transpeptidase LDTMT2 From Mycobacterium Tuberculosis in Complex with Maleimide Analogue 4


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 Transpeptidase LDTMT2 From Mycobacterium Tuberculosis in Complex with Maleimide Analogue 4 within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:71.8 occ:0.80 F21 B:KUL501 0.0 71.8 0.8 C20 B:KUL501 1.3 73.8 0.8 C22 B:KUL501 2.3 74.7 0.8 C06 B:KUL501 2.4 77.9 0.8 N07 B:KUL501 2.9 79.7 0.8 O B:GLY332 2.9 66.3 1.0 CA B:VAL333 3.1 59.7 1.0 N B:CYS354 3.2 68.2 1.0 C B:GLY353 3.2 69.0 1.0 CG2 B:VAL333 3.2 59.1 1.0 C B:GLY332 3.3 64.3 1.0 N B:VAL333 3.4 59.8 1.0 SG B:CYS354 3.5 70.8 1.0 O B:GLY353 3.5 66.2 1.0 CA B:CYS354 3.6 65.2 1.0 C23 B:KUL501 3.6 79.0 0.8 C05 B:KUL501 3.6 81.0 0.8 C08 B:KUL501 3.6 77.5 0.8 CB B:VAL333 3.7 57.8 1.0 CA B:GLY353 3.7 71.9 1.0 C18 B:KUL501 3.7 77.5 0.8 O17 B:KUL501 3.9 78.3 0.8 C04 B:KUL501 4.1 84.4 0.8 CB B:CYS354 4.1 65.6 1.0 C10 B:KUL501 4.2 74.1 0.8 CG1 B:VAL333 4.2 57.6 1.0 C B:VAL333 4.3 58.4 1.0 N B:GLY353 4.3 73.3 1.0 N B:PHE334 4.4 60.0 1.0 O19 B:KUL501 4.4 78.6 0.8 O B:HIS352 4.4 76.5 1.0 CA B:GLY332 4.5 65.1 1.0 C B:HIS352 4.6 75.8 1.0 C09 B:KUL501 4.6 78.0 0.8 C B:CYS354 5.0 63.3 1.0

M.De Munnik, P.A.Lang, J.Brem, C.J.Schofield. Crystal Structure of the Transpeptidase LDTMT2 From Mycobacterium Tuberculosis in Complex with Maleimide Analogue 4 To Be Published.