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Magnesium in PDB 6au9: Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with Dioxine-Phenyldiketoacid

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

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

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with Dioxine-Phenyldiketoacid, PDB code: 6au9 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) 49.49 / 2.10
Space group P 43 21 2
Cell size a, b, c (Å), α, β, γ (°) 78.071, 78.071, 223.463, 90.00, 90.00, 90.00
R / Rfree (%) 16.3 / 19.9

Magnesium Binding Sites:

The binding sites of Magnesium atom in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with Dioxine-Phenyldiketoacid (pdb code 6au9). 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 Dioxine-Phenyldiketoacid, PDB code: 6au9:

Magnesium binding site 1 out of 1 in 6au9

Go back to Magnesium Binding Sites List in 6au9
Magnesium binding site 1 out of 1 in the Crystal Structure of Mycobacterium Tuberculosis Malate Synthase in Complex with Dioxine-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 Dioxine-Phenyldiketoacid within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Mg801

b:15.6
occ:1.00
 OD1 A:ASP462 2.0 19.5 1.0
OE2 A:GLU434 2.0 16.3 1.0
O A:HOH989 2.1 17.2 1.0
O01 A:BXS802 2.1 19.8 1.0
O05 A:BXS802 2.1 17.6 1.0
O A:HOH945 2.1 17.9 1.0
C04 A:BXS802 2.9 19.6 1.0
C02 A:BXS802 3.0 18.8 1.0
CD A:GLU434 3.0 16.7 1.0
CG A:ASP462 3.1 18.6 1.0
OE1 A:GLU434 3.4 16.2 1.0
CB A:ASP462 3.5 17.6 1.0
NH1 A:ARG339 4.0 17.7 1.0
C06 A:BXS802 4.1 18.9 1.0
NZ A:LYS399 4.1 14.7 1.0
O03 A:BXS802 4.1 21.0 1.0
OD1 A:ASP274 4.1 22.0 1.0
O08 A:BXS802 4.2 22.1 1.0
OD2 A:ASP462 4.2 17.5 1.0
CG A:GLU434 4.3 17.2 1.0
CB A:ALA635 4.3 18.4 1.0
N A:ASP462 4.5 18.5 1.0
CA A:ASP462 4.6 17.8 1.0
OE1 A:GLU273 4.6 20.1 1.0
CB A:GLU434 4.6 14.1 1.0
C07 A:BXS802 4.6 17.4 1.0
CE A:MET432 4.7 18.1 1.0
CA A:GLY459 4.9 17.7 1.0
O A:GLY459 5.0 18.6 1.0
CZ A:ARG339 5.0 15.0 1.0
CG A:ASP274 5.0 20.3 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 19:22:06 2024

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