Chlorine 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:

Sodium	(Na)	3 atoms
Fluorine	(F)	2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the Transpeptidase LDTMT2 From Mycobacterium Tuberculosis in Complex with Maleimide Analogue 4, PDB code: 8a1m:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 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 Chlorine with other atoms in the Cl 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:Cl510 b:63.4 occ:1.00 N A:ASP304 3.5 52.5 1.0 O A:ILE302 3.7 47.0 1.0 OG1 A:THR307 3.9 56.1 1.0 O A:ASP304 3.9 52.6 1.0 CA A:MET303 4.0 49.1 1.0 CG2 A:THR307 4.2 55.2 1.0 C A:MET303 4.2 50.8 1.0 SD A:MET303 4.4 48.3 1.0 CA A:ASP304 4.4 52.8 1.0 C A:ASP304 4.6 54.1 1.0 CB A:ASP304 4.6 52.9 1.0 C A:ILE302 4.6 46.5 1.0 CB A:THR307 4.7 55.5 1.0 N A:MET303 4.8 46.9 1.0 CB A:MET303 4.9 49.5 1.0 CE2 A:TYR308 5.0 53.4 1.0

Chlorine binding site 2 out of 4 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 Chlorine with other atoms in the Cl 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 A:Cl511 b:71.7 occ:1.00 OD1 A:ASP283 3.7 56.3 1.0 O A:ASN349 3.8 57.8 1.0 CG A:ASP283 3.9 57.3 1.0 N A:ASP283 4.0 58.5 1.0 OD2 A:ASP283 4.1 58.2 1.0 CB A:LYS282 4.2 58.1 1.0 CA A:LYS282 4.3 55.5 1.0 CB A:ASP283 4.6 58.3 1.0 O A:HOH637 4.6 55.3 1.0 C A:LYS282 4.7 57.3 1.0 C A:ASN349 4.8 56.5 1.0 O A:HOH722 4.8 55.5 1.0 CA A:ASP283 4.9 58.7 1.0 CB A:ASN349 5.0 53.5 1.0 N A:ASN349 5.0 58.1 1.0

Chlorine binding site 3 out of 4 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 Chlorine with other atoms in the Cl binding site number 3 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:Cl512 b:64.9 occ:1.00 O A:HOH647 2.7 47.7 1.0 O A:VAL91 3.0 53.2 1.0 C3 A:GOL505 3.2 68.9 1.0 O3 A:GOL505 3.3 67.9 1.0 O A:HOH685 3.4 51.5 1.0 NE1 A:TRP112 3.7 52.8 1.0 CZ2 A:TRP112 4.0 49.4 1.0 CA A:THR92 4.1 49.6 1.0 C A:VAL91 4.1 52.0 1.0 O A:VAL101 4.1 47.5 1.0 CE2 A:TRP112 4.1 51.1 1.0 C2 A:GOL505 4.5 68.5 1.0 N A:THR92 4.6 50.0 1.0 CG2 A:THR92 4.6 49.7 1.0 N A:GLY103 4.6 52.0 1.0 N A:MET93 4.7 49.2 0.5 CB A:THR92 4.8 49.3 1.0 N A:MET93 4.8 49.2 0.5 CA A:GLY103 4.8 52.5 1.0 O1 A:GOL505 4.8 57.4 1.0 C1 A:GOL505 4.8 62.6 1.0 CD1 A:TRP112 4.8 53.9 1.0 C A:THR92 4.9 48.8 1.0

Chlorine binding site 4 out of 4 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 Chlorine with other atoms in the Cl binding site number 4 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:Cl513 b:76.2 occ:1.00 OH A:TYR155 3.5 54.1 1.0 CZ A:TYR155 3.6 51.1 1.0 CE2 A:TYR155 3.7 50.4 1.0 NH2 A:ARG173 3.8 49.4 1.0 NH1 A:ARG173 3.8 41.9 1.0 CE1 A:TYR155 4.2 51.1 1.0 CZ A:ARG173 4.3 45.5 1.0 CD2 A:TYR155 4.4 48.5 1.0 CB A:ASP175 4.6 51.2 1.0 CD1 A:TYR155 4.9 49.3 1.0 CG A:TYR155 5.0 47.6 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.