Chlorine in PDB 8a1o: Crystal Structure of the Transpeptidase LDTMT2 From Mycobacterium Tuberculosis in Complex with Acrylamide Analogue 8

The structure of Crystal Structure of the Transpeptidase LDTMT2 From Mycobacterium Tuberculosis in Complex with Acrylamide Analogue 8, PDB code: 8a1o 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)	46.50 / 1.95
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	76.87, 93, 61.4, 90, 90, 90
R / Rfree (%)	18.8 / 22.5

The structure of Crystal Structure of the Transpeptidase LDTMT2 From Mycobacterium Tuberculosis in Complex with Acrylamide Analogue 8 also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of the Transpeptidase LDTMT2 From Mycobacterium Tuberculosis in Complex with Acrylamide Analogue 8 (pdb code 8a1o). 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 Acrylamide Analogue 8, PDB code: 8a1o:
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 Acrylamide Analogue 8


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 Acrylamide Analogue 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1004 b:54.5 occ:1.00 CL16 A:KTI1004 0.0 54.5 1.0 C15 A:KTI1004 1.8 54.7 1.0 C14 A:KTI1004 2.7 54.5 1.0 C17 A:KTI1004 2.7 54.6 1.0 C13 A:KTI1004 3.0 52.3 1.0 C10 A:KTI1004 3.3 46.3 1.0 NE2 A:HIS336 3.4 37.9 1.0 CG2 A:VAL322 3.5 41.4 1.0 CD2 A:HIS336 3.5 37.2 1.0 SD A:MET303 3.5 46.8 1.0 CL22 A:KTI1004 3.6 46.0 1.0 CE A:MET303 3.6 46.0 1.0 S11 A:KTI1004 3.8 49.3 1.0 C03 A:KTI1004 3.8 43.0 1.0 C20 A:KTI1004 4.0 55.2 1.0 C18 A:KTI1004 4.0 55.5 1.0 CG1 A:VAL322 4.0 40.6 1.0 N23 A:KTI1004 4.1 43.2 1.0 CE1 A:HIS336 4.1 39.1 1.0 CB A:VAL322 4.3 40.3 1.0 CG A:HIS336 4.3 36.5 1.0 SG A:CYS354 4.5 38.2 1.0 C19 A:KTI1004 4.5 56.1 1.0 C02 A:KTI1004 4.5 44.3 1.0 ND1 A:HIS336 4.5 38.5 1.0 O12 A:KTI1004 4.7 50.1 1.0 CG A:MET303 4.8 45.7 1.0 O21 A:KTI1004 4.8 50.6 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the Transpeptidase LDTMT2 From Mycobacterium Tuberculosis in Complex with Acrylamide Analogue 8


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 Acrylamide Analogue 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1004 b:46.0 occ:1.00 CL22 A:KTI1004 0.0 46.0 1.0 C10 A:KTI1004 1.7 46.3 1.0 C03 A:KTI1004 2.7 43.0 1.0 S11 A:KTI1004 2.9 49.3 1.0 SG A:CYS354 3.0 38.2 1.0 O A:GLY332 3.0 38.8 1.0 O21 A:KTI1004 3.1 50.6 1.0 CD2 A:PHE334 3.4 33.2 1.0 CL16 A:KTI1004 3.6 54.5 1.0 C13 A:KTI1004 3.7 52.3 1.0 SD A:MET303 4.0 46.8 1.0 CL A:CL1007 4.1 86.3 1.0 CE2 A:PHE334 4.1 34.7 1.0 C02 A:KTI1004 4.1 44.3 1.0 O12 A:KTI1004 4.1 50.1 1.0 CG A:PHE334 4.2 32.1 1.0 C A:GLY332 4.2 36.5 1.0 CB A:PHE334 4.3 31.1 1.0 CE A:MET303 4.4 46.0 1.0 C15 A:KTI1004 4.6 54.7 1.0 C14 A:KTI1004 4.6 54.5 1.0 N A:PHE334 4.6 32.4 1.0 CB A:CYS354 4.8 37.1 1.0 CL A:CL1006 4.8 72.1 1.0 N23 A:KTI1004 4.8 43.2 1.0 O01 A:KTI1004 4.9 46.3 1.0 CA A:GLY332 4.9 37.9 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the Transpeptidase LDTMT2 From Mycobacterium Tuberculosis in Complex with Acrylamide Analogue 8


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 Acrylamide Analogue 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1006 b:72.1 occ:1.00 O A:GLY332 3.3 38.8 1.0 C A:GLY332 3.6 36.5 1.0 O A:HIS352 3.9 48.4 1.0 CA A:GLY332 4.1 37.9 1.0 N A:VAL333 4.2 33.6 1.0 O A:SER331 4.2 36.6 1.0 C A:HIS352 4.5 46.8 1.0 CA A:VAL333 4.5 33.5 1.0 CA A:GLY353 4.5 40.8 1.0 CG2 A:VAL333 4.5 35.9 1.0 O21 A:KTI1004 4.6 50.6 1.0 C10 A:KTI1004 4.7 46.3 1.0 N A:GLY353 4.7 43.8 1.0 C A:GLY353 4.7 38.2 1.0 N A:CYS354 4.8 36.4 1.0 N A:GLY332 4.8 35.7 1.0 C A:SER331 4.8 36.7 1.0 CL22 A:KTI1004 4.8 46.0 1.0 C03 A:KTI1004 4.8 43.0 1.0 CB A:HIS352 5.0 51.0 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the Transpeptidase LDTMT2 From Mycobacterium Tuberculosis in Complex with Acrylamide Analogue 8


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 Acrylamide Analogue 8 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl1007 b:86.3 occ:1.00 O A:HOH1480 3.7 80.3 1.0 O A:HOH1255 3.7 48.4 1.0 O A:HOH1483 3.8 47.4 1.0 CE2 A:PHE334 3.9 34.7 1.0 CL22 A:KTI1004 4.1 46.0 1.0 SD A:MET303 4.1 46.8 1.0 CA A:GLY332 4.2 37.9 1.0 O A:HOH1438 4.3 63.4 1.0 O A:GLY332 4.5 38.8 1.0 O21 A:KTI1004 4.5 50.6 1.0 OH A:TYR318 4.6 46.8 1.0 CD2 A:PHE334 4.6 33.2 1.0 CZ A:PHE334 4.7 34.5 1.0 C A:GLY332 4.8 36.5 1.0 OH A:TYR308 4.9 66.4 1.0 CE2 A:TYR308 4.9 65.3 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 Acrylamide Analogue 8 To Be Published.