Magnesium in PDB 5cc5: Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 1H-Indole-3-Carboxylic Acid

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 1H-Indole-3-Carboxylic Acid:
2.3.3.9;

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 1H-Indole-3-Carboxylic Acid, PDB code: 5cc5 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)	37.50 / 2.14
Space group	P 43 21 2
Cell size a, b, c (Å), α, β, γ (°)	79.699, 79.699, 223.304, 90.00, 90.00, 90.00
R / Rfree (%)	16.8 / 21.7

The binding sites of Magnesium atom in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 1H-Indole-3-Carboxylic Acid (pdb code 5cc5). 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 1H-Indole-3-Carboxylic Acid, PDB code: 5cc5:
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 1H-Indole-3-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 1H-Indole-3-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg801 b:36.9 occ:1.00 O A:HOH984 2.3 25.2 1.0 O A:HOH1373 2.4 29.0 1.0 O A:HOH1274 2.4 31.4 1.0 O A:HOH1432 2.4 27.2 1.0 O A:HOH1084 2.4 27.6 1.0 O A:HOH1483 4.0 27.9 1.0 O A:HOH1536 4.2 36.2 1.0 NH1 A:ARG69 4.2 27.1 1.0 O A:HOH953 4.2 28.9 1.0 OE1 A:GLN704 4.2 27.5 1.0 OD1 A:ASP65 4.3 29.3 1.0 O A:HOH1337 4.3 24.3 1.0 O A:HOH1173 4.3 23.0 1.0 NE2 A:GLN704 4.6 29.7 1.0 CD A:GLN704 4.9 27.8 1.0 NH2 A:ARG69 4.9 26.2 1.0 CZ A:ARG69 5.0 30.3 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 1H-Indole-3-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 1H-Indole-3-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg802 b:24.9 occ:1.00 OE2 A:GLU434 2.2 20.5 1.0 OD1 A:ASP462 2.2 19.1 1.0 O A:HOH919 2.2 21.3 1.0 O A:HOH931 2.3 17.5 1.0 O2 A:GLV803 2.3 22.4 1.0 O1 A:GLV803 2.4 20.6 1.0 C1 A:GLV803 3.0 20.8 1.0 C2 A:GLV803 3.0 18.8 1.0 CD A:GLU434 3.1 20.0 1.0 CG A:ASP462 3.2 20.7 1.0 OE1 A:GLU434 3.5 20.4 1.0 CB A:ASP462 3.6 18.7 1.0 OAK A:ICO804 3.9 21.0 1.0 NZ A:LYS399 4.0 22.4 1.0 OAL A:ICO804 4.0 21.6 1.0 OD1 A:ASP274 4.0 25.6 1.0 O3 A:GLV803 4.2 21.8 1.0 NH1 A:ARG339 4.3 20.8 1.0 OD2 A:ASP462 4.3 21.4 1.0 CB A:ALA635 4.3 18.6 1.0 CG A:GLU434 4.4 18.8 1.0 OE1 A:GLU273 4.4 19.2 1.0 CAH A:ICO804 4.4 20.4 1.0 N A:ASP462 4.5 18.3 1.0 CA A:ASP462 4.6 21.1 1.0 CB A:GLU434 4.7 18.3 1.0 CG A:ASP274 4.7 23.8 1.0 CE A:MET432 5.0 20.3 1.0

H.-L.Huang, I.V.Krieger, V.B.Gawandi, M.Parai, J.C.Sacchettini. Crystal Structures of Fragment-Bound Malate Synthase From Mycobacterium Tuberculosis Provide Insights Into Mechanism and Potential Inhibitor Designs To Be Published.