Magnesium in PDB 6as6: Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-Prop-6-Me-Phenyldiketoacid

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-Prop-6-Me-Phenyldiketoacid:
2.3.3.9;

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-Prop-6-Me-Phenyldiketoacid, PDB code: 6as6 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)	44.73 / 1.40
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	78.804, 78.804, 224.946, 90.00, 90.00, 90.00
R / Rfree (%)	19.4 / 23

The binding sites of Magnesium atom in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-Prop-6-Me-Phenyldiketoacid (pdb code 6as6). 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 3-Prop-6-Me-Phenyldiketoacid, PDB code: 6as6:
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 3-Prop-6-Me-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 3-Prop-6-Me-Phenyldiketoacid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg801 b:18.1 occ:1.00 OD1 A:ASP462 2.0 17.9 1.0 OE2 A:GLU434 2.0 16.7 1.0 O A:HOH1047 2.1 17.5 1.0 O15 A:BSV802 2.1 18.2 1.0 O12 A:BSV802 2.2 18.6 1.0 O A:HOH930 2.3 19.2 1.0 C13 A:BSV802 2.8 20.1 1.0 C11 A:BSV802 3.0 20.7 1.0 CD A:GLU434 3.0 17.7 1.0 CG A:ASP462 3.0 21.0 1.0 OE1 A:GLU434 3.4 16.6 1.0 CB A:ASP462 3.4 17.4 1.0 NH1 A:ARG339 4.0 19.6 1.0 NZ A:LYS399 4.1 19.3 1.0 C10 A:BSV802 4.1 20.6 1.0 O14 A:BSV802 4.1 19.5 1.0 OD2 A:ASP462 4.1 18.9 1.0 OD1 A:ASP274 4.1 21.8 1.0 O09 A:BSV802 4.1 25.0 1.0 CG A:GLU434 4.3 17.8 1.0 CB A:ALA635 4.3 18.6 1.0 N A:ASP462 4.5 16.3 1.0 OE1 A:GLU273 4.5 18.8 1.0 CA A:ASP462 4.6 16.6 1.0 CB A:GLU434 4.6 17.1 1.0 C08 A:BSV802 4.6 22.2 1.0 CE A:MET432 4.7 17.2 1.0 CG A:ASP274 4.9 21.7 1.0 CA A:GLY459 4.9 14.1 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 3-Prop-6-Me-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 3-Prop-6-Me-Phenyldiketoacid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg803 b:32.0 occ:1.00 O A:HOH1298 2.1 37.9 1.0 O A:HOH1371 2.1 38.7 1.0 O A:HOH931 2.1 40.0 1.0 O A:HOH1663 2.1 31.8 1.0 NE2 A:HIS235 2.2 27.7 1.0 O A:HOH1079 2.3 39.0 1.0 CE1 A:HIS235 3.1 27.9 1.0 CD2 A:HIS235 3.3 28.8 1.0 OD2 A:ASP559 4.3 31.4 1.0 ND1 A:HIS235 4.3 23.2 1.0 O A:HOH1339 4.3 41.4 1.0 CG A:HIS235 4.4 23.3 1.0 O A:HOH1105 4.5 36.8 1.0 OD1 A:ASN234 4.5 26.1 1.0 CB A:ASP559 4.5 24.7 1.0 CG A:ASP559 4.7 30.8 1.0 O A:HOH1330 4.8 46.4 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