Iron 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:

Magnesium	(Mg)	2 atoms
Potassium	(K)	3 atoms

The binding sites of Iron 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 Iron atom.
In total 2 binding sites of Iron where determined in the The 2.2 A Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with Androstenedione, PDB code: 4jbt:
Jump to Iron binding site number: 1; 2;

Iron 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 Iron with other atoms in the Fe 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:Fe502 b:23.0 occ:1.00 FE A:HEM502 0.0 23.0 1.0 ND A:HEM502 1.9 23.9 1.0 NA A:HEM502 2.0 20.8 1.0 NC A:HEM502 2.1 20.1 1.0 NB A:HEM502 2.1 22.3 1.0 SG A:CYS357 2.3 25.5 1.0 C1D A:HEM502 2.9 19.2 1.0 C4D A:HEM502 2.9 24.2 1.0 C1A A:HEM502 3.0 22.7 1.0 C4C A:HEM502 3.0 21.5 1.0 C1B A:HEM502 3.0 21.2 1.0 C4A A:HEM502 3.0 20.3 1.0 C4B A:HEM502 3.1 22.8 1.0 C1C A:HEM502 3.1 23.8 1.0 CB A:CYS357 3.4 26.4 1.0 CHD A:HEM502 3.4 21.5 1.0 CHA A:HEM502 3.4 21.2 1.0 CHB A:HEM502 3.4 21.4 1.0 CHC A:HEM502 3.5 20.4 1.0 C2D A:HEM502 4.1 22.9 1.0 CA A:CYS357 4.2 29.0 1.0 C3D A:HEM502 4.2 26.0 1.0 C2A A:HEM502 4.2 22.1 1.0 C3A A:HEM502 4.2 23.5 1.0 C3C A:HEM502 4.2 20.2 1.0 C16 A:ASD501 4.2 21.6 1.0 C2B A:HEM502 4.2 20.2 1.0 C2C A:HEM502 4.3 21.0 1.0 C3B A:HEM502 4.3 21.2 1.0 CB A:ALA244 4.4 28.1 1.0 CD A:PRO358 4.7 29.1 1.0 C15 A:ASD501 4.8 21.2 1.0 C A:CYS357 5.0 30.4 1.0

Iron 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 Iron with other atoms in the Fe 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:Fe501 b:24.1 occ:1.00 FE B:HEM501 0.0 24.1 1.0 ND B:HEM501 1.9 24.2 1.0 NA B:HEM501 2.0 25.3 1.0 NB B:HEM501 2.1 21.9 1.0 NC B:HEM501 2.1 20.9 1.0 SG B:CYS357 2.3 28.3 1.0 C4D B:HEM501 2.9 25.4 1.0 C1D B:HEM501 2.9 19.6 1.0 C1A B:HEM501 3.0 23.2 1.0 C1B B:HEM501 3.0 22.8 1.0 C4A B:HEM501 3.0 23.8 1.0 C4C B:HEM501 3.0 21.4 1.0 C4B B:HEM501 3.0 25.6 1.0 C1C B:HEM501 3.1 24.5 1.0 CB B:CYS357 3.3 27.9 1.0 CHA B:HEM501 3.4 23.6 1.0 CHD B:HEM501 3.4 22.7 1.0 CHB B:HEM501 3.4 25.8 1.0 CHC B:HEM501 3.5 20.7 1.0 CA B:CYS357 4.1 29.8 1.0 C2D B:HEM501 4.2 23.7 1.0 C3D B:HEM501 4.2 23.6 1.0 C16 B:ASD502 4.2 23.3 1.0 C2A B:HEM501 4.2 24.1 1.0 C3A B:HEM501 4.2 24.8 1.0 C2B B:HEM501 4.2 23.6 1.0 C3C B:HEM501 4.2 20.4 1.0 C2C B:HEM501 4.3 21.9 1.0 C3B B:HEM501 4.3 23.2 1.0 CB B:ALA244 4.3 28.0 1.0 CD B:PRO358 4.7 29.0 1.0 C15 B:ASD502 4.8 23.2 1.0 C B:CYS357 5.0 30.9 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