Iron in PDB 4j6c: The 1.9 A Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with Progesterone

The structure of The 1.9 A Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with Progesterone, PDB code: 4j6c 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)	82.55 / 1.90
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	102.999, 102.999, 217.860, 90.00, 90.00, 120.00
R / Rfree (%)	19.2 / 23.8

The structure of The 1.9 A Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with Progesterone also contains other interesting chemical elements:

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

The binding sites of Iron atom in the The 1.9 A Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with Progesterone (pdb code 4j6c). 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 1.9 A Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with Progesterone, PDB code: 4j6c:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the The 1.9 A Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with Progesterone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The 1.9 A Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with Progesterone within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:17.9 occ:1.00 FE A:HEM502 0.0 17.9 1.0 NC A:HEM502 1.9 18.7 1.0 NA A:HEM502 2.0 18.3 1.0 NB A:HEM502 2.1 16.8 1.0 ND A:HEM502 2.1 18.1 1.0 SG A:CYS357 2.2 18.8 1.0 C1C A:HEM502 3.0 16.1 1.0 C4C A:HEM502 3.0 17.4 1.0 C4A A:HEM502 3.1 17.0 1.0 C1A A:HEM502 3.1 15.1 1.0 C1D A:HEM502 3.1 16.8 1.0 C4B A:HEM502 3.1 17.6 1.0 C1B A:HEM502 3.1 17.0 1.0 C4D A:HEM502 3.2 15.5 1.0 CB A:CYS357 3.2 22.1 1.0 CHD A:HEM502 3.4 17.2 1.0 CHC A:HEM502 3.4 17.6 1.0 CHB A:HEM502 3.5 17.1 1.0 CHA A:HEM502 3.5 14.7 1.0 CA A:CYS357 4.0 21.0 1.0 C3C A:HEM502 4.2 15.9 1.0 C2C A:HEM502 4.2 17.0 1.0 C16 A:STR501 4.3 17.0 1.0 C3A A:HEM502 4.4 17.4 1.0 C2A A:HEM502 4.4 16.1 1.0 C3B A:HEM502 4.4 16.8 1.0 C2B A:HEM502 4.4 17.8 1.0 C2D A:HEM502 4.4 18.7 1.0 C3D A:HEM502 4.4 17.1 1.0 CB A:ALA244 4.6 15.1 1.0 CD A:PRO358 4.7 25.8 1.0 C A:CYS357 4.8 24.5 1.0 N A:GLY359 4.9 20.7 1.0 N A:PRO358 4.9 22.0 1.0 CD1 A:PHE350 5.0 24.7 1.0

Iron binding site 2 out of 2 in the The 1.9 A Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with Progesterone


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The 1.9 A Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with Progesterone within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:20.6 occ:1.00 FE B:HEM501 0.0 20.6 1.0 NC B:HEM501 1.9 20.0 1.0 NA B:HEM501 2.0 19.1 1.0 ND B:HEM501 2.1 19.8 1.0 NB B:HEM501 2.1 19.3 1.0 SG B:CYS357 2.2 19.9 1.0 C1C B:HEM501 3.0 19.6 1.0 C4C B:HEM501 3.0 18.8 1.0 C1A B:HEM501 3.1 17.8 1.0 C1D B:HEM501 3.1 17.9 1.0 C4B B:HEM501 3.1 20.3 1.0 C4A B:HEM501 3.1 19.0 1.0 C4D B:HEM501 3.1 17.9 1.0 CB B:CYS357 3.2 22.0 1.0 C1B B:HEM501 3.2 18.1 1.0 CHC B:HEM501 3.4 17.9 1.0 CHD B:HEM501 3.4 18.6 1.0 CHA B:HEM501 3.5 18.6 1.0 CHB B:HEM501 3.6 19.2 1.0 CA B:CYS357 4.0 22.3 1.0 C3C B:HEM501 4.1 17.7 1.0 C2C B:HEM501 4.2 17.9 1.0 C16 B:STR503 4.3 17.0 1.0 C2A B:HEM501 4.4 19.3 1.0 C2D B:HEM501 4.4 18.7 1.0 C3B B:HEM501 4.4 19.8 1.0 C3A B:HEM501 4.4 19.7 1.0 C3D B:HEM501 4.4 17.8 1.0 C2B B:HEM501 4.5 20.4 1.0 CB B:ALA244 4.6 17.1 1.0 CD B:PRO358 4.7 24.3 1.0 C B:CYS357 4.8 24.7 1.0 N B:GLY359 4.9 22.2 1.0 N B:PRO358 4.9 22.6 1.0 CD1 B:PHE350 5.0 24.4 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