Magnesium in PDB 6c6o: Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Br-4-Oh-Phenyldiketoacid

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

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Br-4-Oh-Phenyldiketoacid, PDB code: 6c6o 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)	45.18 / 2.30
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	79.562, 79.562, 227.412, 90.00, 90.00, 90.00
R / Rfree (%)	26.8 / 34.9

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

Bromine

(Br)

1 atom

The binding sites of Magnesium atom in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Br-4-Oh-Phenyldiketoacid (pdb code 6c6o). 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-Br-4-Oh-Phenyldiketoacid, PDB code: 6c6o:
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-Br-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-Br-4-Oh-Phenyldiketoacid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg801 b:40.4 occ:1.00 O05 A:ENG803 2.0 39.1 1.0 OE1 A:GLU434 2.1 45.9 1.0 OD2 A:ASP462 2.1 44.5 1.0 O A:HOH919 2.2 38.9 1.0 O A:HOH904 2.2 38.6 1.0 O03 A:ENG803 2.3 43.2 1.0 C04 A:ENG803 2.6 44.5 1.0 C02 A:ENG803 2.7 44.0 1.0 CG A:ASP462 3.0 46.7 1.0 CD A:GLU434 3.1 43.8 1.0 CB A:ASP462 3.3 38.0 1.0 OE2 A:GLU434 3.4 39.4 1.0 O08 A:ENG803 3.6 49.5 1.0 C06 A:ENG803 3.7 46.3 1.0 O01 A:ENG803 3.9 44.0 1.0 NH1 A:ARG339 4.0 38.2 1.0 C07 A:ENG803 4.0 46.8 1.0 OD1 A:ASP462 4.2 44.3 1.0 CE A:MET432 4.2 41.2 1.0 CG A:GLU434 4.3 43.9 1.0 OD1 A:ASP274 4.4 41.6 1.0 CB A:ALA635 4.5 35.6 1.0 CB A:GLU434 4.5 39.0 1.0 N A:ASP462 4.5 41.5 1.0 CA A:ASP462 4.5 37.5 1.0 NZ A:LYS399 4.6 40.9 1.0 CA A:GLY459 4.7 37.4 1.0 O A:GLY459 4.9 35.1 1.0 OE1 A:GLU273 4.9 43.7 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 2-Br-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-Br-4-Oh-Phenyldiketoacid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg802 b:46.8 occ:1.00 O A:HOH995 2.0 64.3 1.0 O A:HOH992 2.0 51.2 1.0 O A:HOH984 2.0 59.2 1.0 O A:HOH946 2.1 60.2 1.0 O A:HOH1016 2.3 47.3 1.0 NE2 A:HIS235 2.8 56.0 1.0 CE1 A:HIS235 3.6 54.0 1.0 CD2 A:HIS235 3.7 52.9 1.0 OD1 A:ASN234 4.2 55.7 1.0 OD2 A:ASP559 4.4 60.2 1.0 ND1 A:HIS235 4.7 53.9 1.0 CG A:HIS235 4.8 55.4 1.0 CB A:ASP559 4.9 49.5 1.0 CG A:ASP559 5.0 57.1 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