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Magnesium in PDB 6asu: Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-Methyl-Phenyldiketoacid

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-Methyl-Phenyldiketoacid

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

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-Methyl-Phenyldiketoacid, PDB code: 6asu 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) 37.81 / 2.32
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 80.303, 80.303, 224.816, 90.00, 90.00, 90.00
R / Rfree (%) 21.4 / 28.5

Other elements in 6asu:

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

Nickel (Ni) 1 atom

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-Methyl-Phenyldiketoacid (pdb code 6asu). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-Methyl-Phenyldiketoacid, PDB code: 6asu:

Magnesium binding site 1 out of 1 in 6asu

Go back to Magnesium Binding Sites List in 6asu
Magnesium binding site 1 out of 1 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with 4-Methyl-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 4-Methyl-Phenyldiketoacid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg801

b:56.7
occ:1.00
 OD1 A:ASP462 1.9 47.8 1.0
OE2 A:GLU434 2.2 52.5 1.0
O A:HOH927 2.2 53.5 1.0
O A:HOH928 2.2 53.0 1.0
O12 A:BVS802 2.3 54.1 1.0
O15 A:BVS802 2.5 50.4 1.0
C11 A:BVS802 3.0 54.5 1.0
CG A:ASP462 3.0 47.5 1.0
C13 A:BVS802 3.0 54.7 1.0
CD A:GLU434 3.1 56.7 1.0
OE1 A:GLU434 3.3 48.7 1.0
CB A:ASP462 3.5 45.5 1.0
O09 A:BVS802 3.7 67.6 1.0
NH1 A:ARG339 3.8 48.8 1.0
NZ A:LYS399 3.9 56.1 1.0
OD1 A:ASP274 3.9 60.0 1.0
C10 A:BVS802 4.0 51.0 1.0
OD2 A:ASP462 4.0 46.0 1.0
CB A:ALA635 4.2 48.0 1.0
C08 A:BVS802 4.3 56.9 1.0
O14 A:BVS802 4.4 59.5 1.0
CE A:MET432 4.4 56.0 1.0
N A:ASP462 4.4 44.7 1.0
CG A:GLU434 4.5 55.4 1.0
OE1 A:GLU273 4.5 56.9 1.0
CA A:ASP462 4.6 45.6 1.0
CG A:ASP274 4.7 62.8 1.0
CB A:GLU434 4.8 49.2 1.0
CA A:GLY459 4.9 47.4 1.0
CZ A:ARG339 4.9 52.1 1.0
O A:GLY459 5.0 52.2 1.0
OE2 A:GLU273 5.0 58.7 1.0

Reference:

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
Page generated: Mon Sep 30 19:21:09 2024

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