Iron 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:

Magnesium	(Mg)	2 atoms
Potassium	(K)	1 atom

The binding sites of Iron 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 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 Pregnenolone, PDB code: 4j6b:
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 Pregnenolone


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 Pregnenolone within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:33.9 occ:1.00 FE A:HEM502 0.0 33.9 1.0 NC A:HEM502 1.9 33.7 1.0 NA A:HEM502 2.0 35.1 1.0 NB A:HEM502 2.1 33.5 1.0 ND A:HEM502 2.1 31.3 1.0 SG A:CYS357 2.3 34.0 1.0 C1C A:HEM502 3.0 30.0 1.0 C4C A:HEM502 3.0 28.4 1.0 C4A A:HEM502 3.1 30.0 1.0 C1A A:HEM502 3.1 28.4 1.0 C4B A:HEM502 3.1 33.5 1.0 C1D A:HEM502 3.2 28.5 1.0 C1B A:HEM502 3.2 33.8 1.0 C4D A:HEM502 3.2 31.5 1.0 CB A:CYS357 3.2 36.6 1.0 CHC A:HEM502 3.5 32.0 1.0 CHD A:HEM502 3.5 27.5 1.0 CHB A:HEM502 3.5 32.1 1.0 CHA A:HEM502 3.6 29.6 1.0 CA A:CYS357 4.1 36.0 1.0 C3C A:HEM502 4.2 28.6 1.0 C2C A:HEM502 4.2 27.6 1.0 C3A A:HEM502 4.3 31.7 1.0 C2A A:HEM502 4.3 30.1 1.0 C16 A:PLO501 4.4 29.5 1.0 C3B A:HEM502 4.5 34.3 1.0 C2B A:HEM502 4.5 34.6 1.0 C3D A:HEM502 4.5 31.5 1.0 C2D A:HEM502 4.5 31.4 1.0 CD A:PRO358 4.6 37.5 1.0 CB A:ALA244 4.7 29.5 1.0 C A:CYS357 4.9 34.5 1.0 N A:GLY359 4.9 33.1 1.0 N A:PRO358 5.0 34.5 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 Pregnenolone


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 Pregnenolone within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:35.5 occ:1.00 FE B:HEM501 0.0 35.5 1.0 NC B:HEM501 1.9 35.2 1.0 NA B:HEM501 2.0 37.8 1.0 ND B:HEM501 2.1 33.9 1.0 NB B:HEM501 2.1 39.3 1.0 SG B:CYS357 2.3 34.8 1.0 C1C B:HEM501 3.0 34.7 1.0 C4C B:HEM501 3.0 34.3 1.0 C1A B:HEM501 3.0 36.0 1.0 C4A B:HEM501 3.1 33.1 1.0 CB B:CYS357 3.1 36.6 1.0 C4B B:HEM501 3.2 36.6 1.0 C1D B:HEM501 3.2 29.9 1.0 C4D B:HEM501 3.2 31.3 1.0 C1B B:HEM501 3.2 35.6 1.0 CHC B:HEM501 3.5 36.3 1.0 CHD B:HEM501 3.5 31.2 1.0 CHA B:HEM501 3.5 35.5 1.0 CHB B:HEM501 3.6 34.8 1.0 CA B:CYS357 4.0 37.7 1.0 C3C B:HEM501 4.2 32.5 1.0 C2C B:HEM501 4.2 30.3 1.0 C2A B:HEM501 4.3 35.5 1.0 C3A B:HEM501 4.3 32.3 1.0 C3B B:HEM501 4.5 39.4 1.0 C3D B:HEM501 4.5 31.0 1.0 CD B:PRO358 4.5 36.5 1.0 C2D B:HEM501 4.5 30.0 1.0 C2B B:HEM501 4.5 38.5 1.0 C16 B:PLO503 4.6 34.0 1.0 C B:CYS357 4.7 36.3 1.0 CB B:ALA244 4.7 34.4 1.0 N B:GLY359 4.8 38.6 1.0 N B:PRO358 4.9 38.5 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