Magnesium in PDB 4j6b: The 2.2 A Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with Pregnenolone

The structure of The 2.2 A Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with Pregnenolone, PDB code: 4j6b was solved by K.Herzog, K.M.Hoffmann, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	82.63 / 2.20
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	103.120, 103.120, 217.830, 90.00, 90.00, 120.00
R / Rfree (%)	15.6 / 20.2

The structure of The 2.2 A Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with Pregnenolone also contains other interesting chemical elements:

Potassium	(K)	1 atom
Iron	(Fe)	2 atoms

The binding sites of Magnesium atom in the The 2.2 A Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with Pregnenolone (pdb code 4j6b). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the The 2.2 A Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with Pregnenolone, PDB code: 4j6b:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the The 2.2 A Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with Pregnenolone


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of The 2.2 A Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with Pregnenolone within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg503 b:19.6 occ:1.00 NE2 A:HIS6 1.7 40.6 1.0 OD2 A:ASP8 1.9 63.0 1.0 OD1 A:ASP8 2.3 67.0 1.0 CG A:ASP8 2.4 59.4 1.0 CE1 A:HIS6 2.6 48.9 1.0 CD2 A:HIS6 2.8 49.0 1.0 ND1 A:HIS6 3.8 47.8 1.0 CG A:HIS6 3.9 50.7 1.0 CB A:ASP8 3.9 53.7 1.0 CA A:ASP8 4.5 46.3 1.0 N A:ASP8 4.7 44.5 1.0 C A:SER7 4.9 44.2 1.0

Magnesium binding site 2 out of 2 in the The 2.2 A Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with Pregnenolone


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of The 2.2 A Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with Pregnenolone within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg502 b:20.7 occ:1.00 NE2 B:HIS6 1.7 43.5 1.0 OD1 B:ASP8 1.7 59.0 1.0 CE1 B:HIS6 2.5 46.9 1.0 CG B:ASP8 2.7 63.9 1.0 CD2 B:HIS6 2.8 50.4 1.0 OD2 B:ASP8 2.9 77.3 1.0 ND1 B:HIS6 3.7 47.6 1.0 CG B:HIS6 3.9 52.2 1.0 CB B:ASP8 4.1 58.2 1.0 CA B:ASP8 4.6 53.8 1.0 N B:ASP8 4.8 47.0 1.0

K.Herzog, P.Bracco, A.Onoda, T.Hayashi, K.Hoffmann, A.Schallmey. Enzyme-Substrate Complex Structures of CYP154C5 Shed Light on Its Mode of Highly Selective Steroid Hydroxylation. Acta Crystallogr.,Sect.D V. 70 2875 2014.
ISSN: ISSN 0907-4449
PubMed: 25372679
DOI: 10.1107/S1399004714019129