Chlorine in PDB 6dl9: Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2,6-Cl-Phenyldiketoacid

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2,6-Cl-Phenyldiketoacid:
2.3.3.9;

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2,6-Cl-Phenyldiketoacid, PDB code: 6dl9 was solved by I.V.Krieger, J.C.Sacchettini, Tb Structural Genomics Consortium (Tbsgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.47 / 1.80
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	78.045, 78.045, 223.286, 90.00, 90.00, 90.00
R / Rfree (%)	17.4 / 21.6

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2,6-Cl-Phenyldiketoacid also contains other interesting chemical elements:

Magnesium

(Mg)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2,6-Cl-Phenyldiketoacid (pdb code 6dl9). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2,6-Cl-Phenyldiketoacid, PDB code: 6dl9:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2,6-Cl-Phenyldiketoacid


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 Mycobacterium Tuberculosis Malate Synthase in Complex with 2,6-Cl-Phenyldiketoacid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl804 b:40.1 occ:1.00 CL1 A:GXD804 0.0 40.1 1.0 C10 A:GXD804 1.7 36.0 1.0 C12 A:GXD804 2.7 31.1 1.0 C09 A:GXD804 2.7 30.0 1.0 C07 A:GXD804 3.0 30.2 1.0 O08 A:GXD804 3.0 29.4 1.0 CG1 A:VAL118 3.4 22.6 1.0 CE A:MET515 3.7 20.9 1.0 CB A:VAL118 3.8 18.9 1.0 NH2 A:ARG339 3.8 22.2 1.0 OD2 A:ASP633 3.9 34.0 1.0 C15 A:GXD804 4.0 30.4 1.0 C13 A:GXD804 4.0 29.6 1.0 C06 A:GXD804 4.2 26.5 1.0 CZ3 A:TRP541 4.3 22.3 1.0 CE3 A:TRP541 4.4 21.5 1.0 C14 A:GXD804 4.5 32.1 1.0 CG2 A:VAL118 4.5 22.0 1.0 OD2 A:ASP271 4.7 21.7 1.0 CZ A:ARG339 4.7 21.6 1.0 CB A:SER275 4.8 23.4 1.0 CG A:ASP633 4.9 32.4 1.0 CE A:MET631 4.9 33.7 0.3

Chlorine binding site 2 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2,6-Cl-Phenyldiketoacid


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 Mycobacterium Tuberculosis Malate Synthase in Complex with 2,6-Cl-Phenyldiketoacid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl804 b:46.5 occ:1.00 CL2 A:GXD804 0.0 46.5 1.0 C15 A:GXD804 1.7 30.4 1.0 C14 A:GXD804 2.6 32.1 1.0 C09 A:GXD804 2.7 30.0 1.0 OD1 A:ASP633 3.1 29.2 1.0 C07 A:GXD804 3.1 30.2 1.0 CD1 A:LEU461 3.1 23.7 1.0 C06 A:GXD804 3.1 26.5 1.0 CG2 A:THR636 3.7 25.4 1.0 CB A:ALA635 3.8 20.4 1.0 CB A:LEU461 3.9 18.2 1.0 CG A:ASP633 3.9 32.4 1.0 C13 A:GXD804 3.9 29.6 1.0 C10 A:GXD804 4.0 36.0 1.0 O08 A:GXD804 4.0 29.4 1.0 CG A:LEU461 4.1 23.7 1.0 O03 A:GXD804 4.1 18.6 1.0 C04 A:GXD804 4.2 27.6 1.0 N A:THR636 4.3 21.5 1.0 OD2 A:ASP633 4.3 34.0 1.0 C12 A:GXD804 4.4 31.1 1.0 C02 A:GXD804 4.5 22.1 1.0 CA A:ALA635 4.8 20.8 1.0 CG2 A:THR517 4.8 28.4 1.0 O A:HOH951 4.8 23.5 1.0 C A:ALA635 4.9 20.1 1.0 CB A:THR636 4.9 29.0 1.0 N A:ALA635 5.0 21.1 1.0

J.F.Ellenbarger, I.V.Krieger, H.L.Huang, S.Gomez-Coca, T.R.Ioerger, J.C.Sacchettini, S.E.Wheeler, K.R.Dunbar. Anion-Pi Interactions in Computer-Aided Drug Design: Modeling the Inhibition of Malate Synthase By Phenyl-Diketo Acids. J Chem Inf Model V. 58 2085 2018.
ISSN: ESSN 1549-960X
PubMed: 30137983
DOI: 10.1021/ACS.JCIM.8B00417