Magnesium in PDB 5cjm: Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4H-Thieno[3,2-B]Pyrrole-5-Carboxylic Acid

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4H-Thieno[3,2-B]Pyrrole-5-Carboxylic Acid:
2.3.3.9;

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4H-Thieno[3,2-B]Pyrrole-5-Carboxylic Acid, PDB code: 5cjm 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)	40.22 / 2.13
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	80.775, 80.775, 226.597, 90.00, 90.00, 90.00
R / Rfree (%)	21.9 / 30.1

The binding sites of Magnesium atom in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4H-Thieno[3,2-B]Pyrrole-5-Carboxylic Acid (pdb code 5cjm). 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 4H-Thieno[3,2-B]Pyrrole-5-Carboxylic Acid, PDB code: 5cjm:
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 4H-Thieno[3,2-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 4H-Thieno[3,2-B]Pyrrole-5-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg801 b:28.5 occ:1.00 O A:HOH1022 1.9 21.2 1.0 NE2 A:HIS235 2.6 32.6 1.0 O A:HOH1194 3.1 23.4 1.0 CE1 A:HIS235 3.3 27.7 1.0 CD2 A:HIS235 3.7 26.5 1.0 CB A:ASP559 4.3 21.6 1.0 OD2 A:ASP559 4.3 30.1 1.0 CG A:ASP559 4.5 28.4 1.0 ND1 A:HIS235 4.5 24.1 1.0 CG A:HIS235 4.7 29.0 1.0 OD1 A:ASN234 4.8 35.0 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4H-Thieno[3,2-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 4H-Thieno[3,2-B]Pyrrole-5-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg802 b:12.4 occ:1.00 OD2 A:ASP462 2.0 9.9 1.0 O A:HOH1018 2.1 12.3 1.0 O A:HOH968 2.1 15.8 1.0 O A:HOH1171 2.1 17.7 1.0 OE2 A:GLU434 2.2 11.8 1.0 O A:HOH995 2.2 10.5 1.0 CG A:ASP462 3.0 15.8 1.0 CB A:ASP462 3.3 13.7 1.0 CD A:GLU434 3.3 18.6 1.0 O A:HOH1191 3.8 19.1 1.0 O A:HOH970 3.8 17.4 1.0 NZ A:LYS399 3.9 12.7 1.0 OE1 A:GLU434 3.9 14.0 1.0 O A:HOH926 3.9 28.2 1.0 OD1 A:ASP462 4.1 11.2 1.0 OD2 A:ASP274 4.1 16.2 1.0 CB A:ALA635 4.2 19.3 1.0 NH1 A:ARG339 4.2 15.7 1.0 CG A:GLU434 4.5 13.2 1.0 OD2 A:ASP633 4.5 15.7 1.0 CA A:ASP462 4.5 14.8 1.0 N A:ASP462 4.6 23.9 1.0 OE1 A:GLU273 4.7 13.3 1.0 O A:HOH946 4.7 17.2 1.0 CB A:GLU434 4.7 13.5 1.0 CG A:ASP274 4.8 17.5 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