Magnesium in PDB 5bsm: Crystal Structure of 4-Coumarate:Coa Ligase Complexed with Magnesium and Adenosine Triphosphate

All present enzymatic activity of Crystal Structure of 4-Coumarate:Coa Ligase Complexed with Magnesium and Adenosine Triphosphate:
6.2.1.12;

The structure of Crystal Structure of 4-Coumarate:Coa Ligase Complexed with Magnesium and Adenosine Triphosphate, PDB code: 5bsm was solved by Z.Li, S.K.Nair, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 2.32
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	91.357, 96.311, 122.573, 90.00, 90.00, 90.00
R / Rfree (%)	18.7 / 24.6

The binding sites of Magnesium atom in the Crystal Structure of 4-Coumarate:Coa Ligase Complexed with Magnesium and Adenosine Triphosphate (pdb code 5bsm). 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 4-Coumarate:Coa Ligase Complexed with Magnesium and Adenosine Triphosphate, PDB code: 5bsm:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of 4-Coumarate:Coa Ligase Complexed with Magnesium and Adenosine Triphosphate


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 4-Coumarate:Coa Ligase Complexed with Magnesium and Adenosine Triphosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg601 b:22.8 occ:1.00 O A:HOH770 2.0 26.3 1.0 O2G A:ATP600 2.0 19.3 1.0 O2B A:ATP600 2.1 20.1 1.0 O A:HOH728 2.1 16.3 1.0 O A:HOH817 2.2 21.8 1.0 O A:HOH864 2.4 23.7 1.0 PB A:ATP600 3.2 18.9 1.0 PG A:ATP600 3.2 20.4 1.0 O3A A:ATP600 3.5 20.6 1.0 O3B A:ATP600 3.6 20.8 1.0 O3G A:ATP600 3.8 20.0 1.0 NH2 A:ARG435 4.1 20.2 1.0 NZ A:LYS197 4.2 32.2 1.0 O1A A:ATP600 4.3 20.1 1.0 OE1 A:GLU337 4.4 22.1 1.0 OE2 A:GLU337 4.4 21.5 1.0 O3' A:ATP600 4.4 19.0 1.0 PA A:ATP600 4.4 21.4 1.0 O1G A:ATP600 4.5 20.5 1.0 CE A:MET335 4.5 21.2 1.0 O A:HOH712 4.5 21.5 1.0 O5' A:ATP600 4.6 21.2 1.0 O1B A:ATP600 4.6 20.5 1.0 C5' A:ATP600 4.7 20.4 1.0 C4' A:ATP600 4.7 21.0 1.0 CB A:SER189 4.7 20.8 1.0 CD A:GLU337 4.8 21.7 1.0 CE A:LYS197 4.8 30.3 1.0 CG A:MET335 5.0 20.3 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of 4-Coumarate:Coa Ligase Complexed with Magnesium and Adenosine Triphosphate


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 4-Coumarate:Coa Ligase Complexed with Magnesium and Adenosine Triphosphate within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg601 b:29.5 occ:1.00 O2G B:ATP600 2.0 28.7 1.0 O B:HOH815 2.1 20.3 1.0 O B:HOH719 2.1 31.3 1.0 O B:HOH726 2.1 25.1 1.0 O2B B:ATP600 2.2 29.2 1.0 O B:HOH736 2.3 25.8 1.0 PG B:ATP600 3.2 30.2 1.0 PB B:ATP600 3.5 25.9 1.0 O1G B:ATP600 3.6 32.0 1.0 O3B B:ATP600 3.8 27.0 1.0 O3A B:ATP600 4.0 28.1 1.0 NH2 B:ARG435 4.0 22.0 1.0 O3G B:ATP600 4.5 31.6 1.0 NZ B:LYS197 4.5 46.6 1.0 OE2 B:GLU337 4.5 26.2 1.0 CE B:MET335 4.6 23.4 1.0 OE1 B:GLU337 4.6 23.2 1.0 O3' B:ATP600 4.6 19.5 1.0 O2A B:ATP600 4.8 22.9 1.0 O1B B:ATP600 4.8 29.3 1.0 C5' B:ATP600 4.8 23.8 1.0 PA B:ATP600 4.9 25.3 1.0 O5' B:ATP600 4.9 25.0 1.0 CB B:SER189 4.9 28.3 1.0 C4' B:ATP600 4.9 23.0 1.0 CG B:MET335 5.0 22.2 1.0 CD B:GLU337 5.0 23.4 1.0

Z.Li, S.K.Nair. Structural Basis For Specificity and Flexibility in A Plant 4-Coumarate:Coa Ligase. Structure V. 23 2032 2015.
ISSN: ISSN 0969-2126
PubMed: 26412334
DOI: 10.1016/J.STR.2015.08.012