Magnesium in PDB 6ba7: Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Cl-4-Oh-Phenyldiketoacid

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Cl-4-Oh-Phenyldiketoacid:
2.3.3.9;

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Cl-4-Oh-Phenyldiketoacid, PDB code: 6ba7 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)	46.21 / 2.50
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	79.673, 79.673, 226.915, 90.00, 90.00, 90.00
R / Rfree (%)	25 / 30.9

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Cl-4-Oh-Phenyldiketoacid also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Magnesium atom in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Cl-4-Oh-Phenyldiketoacid (pdb code 6ba7). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Cl-4-Oh-Phenyldiketoacid, PDB code: 6ba7:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Cl-4-Oh-Phenyldiketoacid


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Cl-4-Oh-Phenyldiketoacid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg801 b:36.4 occ:1.00 OE2 A:GLU434 2.1 35.4 1.0 O A:HOH904 2.2 36.6 1.0 O A:HOH916 2.2 36.2 1.0 O03 A:D1Y802 2.2 36.6 1.0 O05 A:D1Y802 2.3 37.3 1.0 OD1 A:ASP462 2.5 36.0 1.0 C04 A:D1Y802 2.9 37.2 1.0 C02 A:D1Y802 3.0 37.4 1.0 CD A:GLU434 3.1 35.0 1.0 OE1 A:GLU434 3.5 35.9 1.0 CG A:ASP462 3.5 35.5 1.0 O08 A:D1Y802 3.7 39.8 1.0 CB A:ASP462 3.8 35.7 1.0 C06 A:D1Y802 4.0 39.2 1.0 NH1 A:ARG339 4.1 38.1 1.0 O01 A:D1Y802 4.2 37.0 1.0 OD1 A:ASP274 4.2 36.9 1.0 C07 A:D1Y802 4.2 40.6 1.0 CE A:MET432 4.3 35.6 1.0 CB A:ALA635 4.4 37.0 1.0 CG A:GLU434 4.5 34.6 1.0 OD2 A:ASP462 4.6 35.5 1.0 CB A:GLU434 4.7 35.7 1.0 OE1 A:GLU273 4.7 36.2 1.0 N A:ASP462 4.9 36.4 1.0 CZ A:ARG339 4.9 37.7 1.0 CA A:ASP462 4.9 35.1 1.0 CA A:GLY459 4.9 35.2 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Cl-4-Oh-Phenyldiketoacid


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Cl-4-Oh-Phenyldiketoacid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg803 b:42.2 occ:1.00 NE2 A:HIS235 2.2 40.4 1.0 O A:HOH1027 2.3 41.7 1.0 O A:HOH937 2.5 40.7 1.0 O A:HOH990 2.5 40.5 1.0 O A:HOH982 2.9 43.2 1.0 O A:HOH922 3.1 42.2 1.0 CD2 A:HIS235 3.2 39.7 1.0 CE1 A:HIS235 3.2 39.5 1.0 OD1 A:ASN234 3.9 41.5 1.0 ND1 A:HIS235 4.3 39.8 1.0 CG A:HIS235 4.3 39.7 1.0 CG A:ASN234 4.8 41.5 1.0 ND2 A:ASN234 4.9 40.3 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