Magnesium in PDB 7wyg: Crystal Structure of P450BSBETA-L78I/Q85H/G290I Variant in Complex with Palmitic Acid.

The structure of Crystal Structure of P450BSBETA-L78I/Q85H/G290I Variant in Complex with Palmitic Acid., PDB code: 7wyg was solved by F.Li, C.He, X.Wang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.98 / 2.00
Space group	P 3 2 1
Cell size a, b, c (Å), α, β, γ (°)	125.646, 125.646, 145.891, 90, 90, 120
R / Rfree (%)	17.4 / 20.8

The structure of Crystal Structure of P450BSBETA-L78I/Q85H/G290I Variant in Complex with Palmitic Acid. also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Magnesium atom in the Crystal Structure of P450BSBETA-L78I/Q85H/G290I Variant in Complex with Palmitic Acid. (pdb code 7wyg). 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 P450BSBETA-L78I/Q85H/G290I Variant in Complex with Palmitic Acid., PDB code: 7wyg:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Crystal Structure of P450BSBETA-L78I/Q85H/G290I Variant in Complex with Palmitic 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 P450BSBETA-L78I/Q85H/G290I Variant in Complex with Palmitic Acid. within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg511 b:36.2 occ:1.00 OG1 A:THR221 2.3 34.4 1.0 O A:HOH762 2.4 32.8 1.0 O A:HOH810 2.4 41.9 1.0 O A:HOH696 2.4 32.7 1.0 O A:HOH809 2.5 42.1 1.0 O A:THR221 2.5 32.5 1.0 C A:THR221 3.3 35.6 1.0 CB A:THR221 3.4 34.6 1.0 N A:THR221 3.6 30.8 1.0 CA A:THR221 3.6 32.2 1.0 NE2 A:HIS94 3.9 35.7 1.0 O A:HOH625 4.0 52.8 1.0 O A:HOH749 4.1 37.7 1.0 CE1 A:HIS94 4.2 34.4 1.0 O A:GLN222 4.3 38.0 1.0 N A:GLN222 4.5 32.7 1.0 O A:HOH713 4.5 38.0 1.0 O A:HOH669 4.6 31.2 1.0 CG2 A:THR221 4.6 36.5 1.0 ND1 A:HIS220 4.7 29.2 1.0 CE1 A:HIS220 4.7 31.7 1.0 O A:HOH639 4.8 50.0 1.0 C A:HIS220 4.9 33.4 1.0 C A:GLN222 5.0 35.3 1.0

Magnesium binding site 2 out of 2 in the Crystal Structure of P450BSBETA-L78I/Q85H/G290I Variant in Complex with Palmitic 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 P450BSBETA-L78I/Q85H/G290I Variant in Complex with Palmitic Acid. within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg505 b:49.3 occ:1.00 O B:HOH778 2.2 46.6 1.0 O B:HOH746 2.4 38.5 1.0 O B:HOH775 2.5 45.3 1.0 OG1 B:THR221 2.5 43.5 1.0 O B:THR221 2.6 41.2 1.0 C B:THR221 3.5 42.9 1.0 CB B:THR221 3.7 45.6 1.0 NE2 B:HIS94 3.7 45.2 1.0 N B:THR221 3.7 40.0 1.0 CE1 B:HIS94 3.8 45.6 1.0 CA B:THR221 3.8 41.6 1.0 O B:GLN222 4.3 45.0 1.0 O B:HOH721 4.3 47.1 1.0 O B:HOH709 4.5 60.2 1.0 O B:HOH606 4.5 40.3 1.0 CE1 B:HIS220 4.6 40.7 1.0 ND1 B:HIS220 4.6 38.9 1.0 N B:GLN222 4.6 42.2 1.0 CG2 B:THR221 4.8 45.5 1.0 O B:HOH673 4.8 41.1 1.0 C B:GLN222 4.9 46.3 1.0 CD2 B:HIS94 5.0 42.4 1.0 C B:HIS220 5.0 41.7 1.0

K.Zhang, A.Yu, X.Chu, F.Li, J.Liu, L.Liu, W.J.Bai, C.He, X.Wang. Biocatalytic Enantioselective Beta-Hydroxylation of Unactivated C-H Bonds in Aliphatic Carboxylic Acids. Angew.Chem.Int.Ed.Engl. V. 61 04290 2022.
ISSN: ESSN 1521-3773
PubMed: 35536725
DOI: 10.1002/ANIE.202204290