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

The structure of The 2.2 A Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with Androstenedione, PDB code: 4jbt 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)	51.40 / 2.20
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	102.800, 102.800, 217.520, 90.00, 90.00, 120.00
R / Rfree (%)	18.3 / 24.8

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

Potassium	(K)	3 atoms
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 Androstenedione (pdb code 4jbt). 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 Androstenedione, PDB code: 4jbt:
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 Androstenedione


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 Androstenedione within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg503 b:13.3 occ:1.00 OD2 A:ASP8 1.6 58.2 1.0 NE2 A:HIS6 1.7 56.1 1.0 CG A:ASP8 2.3 54.3 1.0 OD1 A:ASP8 2.4 55.3 1.0 CE1 A:HIS6 2.5 56.6 1.0 CD2 A:HIS6 2.9 58.4 1.0 ND1 A:HIS6 3.7 57.3 1.0 CB A:ASP8 3.8 50.5 1.0 CG A:HIS6 3.9 59.5 1.0 CA A:ASP8 4.5 47.7 1.0 N A:ASP8 4.7 48.1 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 Androstenedione


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 Androstenedione within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg503 b:11.0 occ:1.00 OD2 B:ASP8 1.7 59.6 1.0 NE2 B:HIS6 1.8 55.1 1.0 CG B:ASP8 2.5 58.6 1.0 CE1 B:HIS6 2.5 54.3 1.0 OD1 B:ASP8 2.6 61.4 1.0 CD2 B:HIS6 3.0 58.9 1.0 ND1 B:HIS6 3.7 56.0 1.0 CB B:ASP8 3.9 52.5 1.0 CG B:HIS6 4.0 58.9 1.0 CA B:ASP8 4.6 49.9 1.0 N B:ASP8 4.9 50.8 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