Magnesium in PDB 5cah: Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 6H-Thieno[2,3-B]Pyrrole-5-Carboxylic Acid

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 6H-Thieno[2,3-B]Pyrrole-5-Carboxylic Acid:
2.3.3.9;

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 6H-Thieno[2,3-B]Pyrrole-5-Carboxylic Acid, PDB code: 5cah was solved by H.-L.Huang, J.C.Sacchettini, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.47 / 2.30
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	80.690, 80.690, 226.286, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 29

The binding sites of Magnesium atom in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 6H-Thieno[2,3-B]Pyrrole-5-Carboxylic Acid (pdb code 5cah). 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 6H-Thieno[2,3-B]Pyrrole-5-Carboxylic Acid, PDB code: 5cah:
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 6H-Thieno[2,3-B]Pyrrole-5-Carboxylic Acid


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 6H-Thieno[2,3-B]Pyrrole-5-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg801 b:33.2 occ:1.00 OD2 A:ASP462 2.0 29.8 1.0 O A:HOH1059 2.0 33.9 1.0 O A:HOH971 2.1 26.1 1.0 O A:HOH957 2.1 25.6 1.0 OE2 A:GLU434 2.2 26.2 1.0 O A:HOH1105 2.3 34.7 1.0 CG A:ASP462 2.9 32.6 1.0 CD A:GLU434 3.2 32.5 1.0 CB A:ASP462 3.4 29.9 1.0 OE1 A:GLU434 3.6 31.4 1.0 O A:HOH999 3.7 25.6 1.0 O A:HOH902 3.9 41.7 1.0 OD1 A:ASP462 3.9 28.3 1.0 NZ A:LYS399 3.9 32.5 1.0 OD2 A:ASP274 4.0 34.3 1.0 O A:HOH1243 4.1 26.4 1.0 CB A:ALA635 4.2 27.3 1.0 NH1 A:ARG339 4.3 35.8 1.0 OD2 A:ASP633 4.4 30.9 1.0 CE A:MET432 4.5 34.1 1.0 CG A:GLU434 4.6 31.4 1.0 OE1 A:GLU273 4.6 32.8 1.0 CA A:ASP462 4.6 29.2 1.0 O A:HOH1182 4.6 25.7 1.0 N A:ASP462 4.6 34.4 1.0 CB A:GLU434 4.8 30.9 1.0 CG A:ASP274 4.8 35.1 1.0 OD1 A:ASP633 5.0 33.1 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 6H-Thieno[2,3-B]Pyrrole-5-Carboxylic Acid


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 6H-Thieno[2,3-B]Pyrrole-5-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg802 b:42.9 occ:1.00 O A:HOH1072 2.0 49.3 1.0 O A:HOH1361 2.1 52.2 1.0 NE2 A:HIS235 2.5 42.9 1.0 CE1 A:HIS235 3.4 38.1 1.0 CD2 A:HIS235 3.6 42.4 1.0 OD1 A:ASN234 4.5 46.0 1.0 ND1 A:HIS235 4.5 41.5 1.0 CB A:ASP559 4.5 43.3 1.0 CG A:HIS235 4.7 43.4 1.0 OD2 A:ASP559 4.7 46.6 1.0 CG A:ASP559 4.8 39.8 1.0

H.L.Huang, I.V.Krieger, M.K.Parai, V.B.Gawandi, J.C.Sacchettini. Mycobacterium Tuberculosis Malate Synthase Structures with Fragments Reveal A Portal For Substrate/Product Exchange. J. Biol. Chem. V. 291 27421 2016.
ISSN: ESSN 1083-351X
PubMed: 27738104
DOI: 10.1074/JBC.M116.750877