Iron in PDB 9kg5: Crystal Structure of the CYP154C5 F92A/R114A/T248D/E282A Variant From Nocardia Farcinica

The structure of Crystal Structure of the CYP154C5 F92A/R114A/T248D/E282A Variant From Nocardia Farcinica, PDB code: 9kg5 was solved by M.M.Qin, S.X.Fan, Z.Q.Cong, Y.P.Jiang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	24.67 / 1.85
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	103.36, 103.36, 218.21, 90, 90, 120
R / Rfree (%)	18.8 / 20.2

The structure of Crystal Structure of the CYP154C5 F92A/R114A/T248D/E282A Variant From Nocardia Farcinica also contains other interesting chemical elements:

Chlorine	(Cl)	2 atoms
Cadmium	(Cd)	5 atoms
Potassium	(K)	2 atoms

The binding sites of Iron atom in the Crystal Structure of the CYP154C5 F92A/R114A/T248D/E282A Variant From Nocardia Farcinica (pdb code 9kg5). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of the CYP154C5 F92A/R114A/T248D/E282A Variant From Nocardia Farcinica, PDB code: 9kg5:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of the CYP154C5 F92A/R114A/T248D/E282A Variant From Nocardia Farcinica


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of the CYP154C5 F92A/R114A/T248D/E282A Variant From Nocardia Farcinica within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe502 b:20.1 occ:1.00 FE B:HEM502 0.0 20.1 1.0 NB B:HEM502 2.0 25.1 1.0 ND B:HEM502 2.0 17.7 1.0 NA B:HEM502 2.1 20.9 1.0 NC B:HEM502 2.1 18.1 1.0 SG B:CYS357 2.6 26.4 1.0 C1C B:HEM502 3.0 20.5 1.0 C1B B:HEM502 3.1 23.2 1.0 C4C B:HEM502 3.1 21.1 1.0 C4B B:HEM502 3.1 25.2 1.0 C4D B:HEM502 3.1 20.5 1.0 C1D B:HEM502 3.1 20.7 1.0 C1A B:HEM502 3.1 23.9 1.0 C4A B:HEM502 3.1 21.8 1.0 CB B:CYS357 3.3 21.7 1.0 CHC B:HEM502 3.4 20.0 1.0 CHD B:HEM502 3.4 23.2 1.0 CHA B:HEM502 3.4 24.2 1.0 CHB B:HEM502 3.5 25.2 1.0 OD2 B:ASP248 4.0 30.6 1.0 CA B:CYS357 4.1 23.6 1.0 CB B:ALA244 4.2 18.8 1.0 C2C B:HEM502 4.2 20.1 1.0 C3C B:HEM502 4.2 21.9 1.0 C2B B:HEM502 4.3 24.5 1.0 C3B B:HEM502 4.3 25.2 1.0 C2D B:HEM502 4.3 23.6 1.0 C3D B:HEM502 4.3 23.1 1.0 C2A B:HEM502 4.3 24.8 1.0 C3A B:HEM502 4.3 23.4 1.0 C16 B:TES501 4.4 24.9 1.0 CD B:PRO358 4.9 25.1 1.0 C B:CYS357 4.9 25.9 1.0

Iron binding site 2 out of 2 in the Crystal Structure of the CYP154C5 F92A/R114A/T248D/E282A Variant From Nocardia Farcinica


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of the CYP154C5 F92A/R114A/T248D/E282A Variant From Nocardia Farcinica within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe502 b:26.9 occ:1.00 FE A:HEM502 0.0 26.9 1.0 NB A:HEM502 2.0 28.4 1.0 ND A:HEM502 2.0 23.5 1.0 NA A:HEM502 2.1 20.9 1.0 NC A:HEM502 2.1 23.2 1.0 SG A:CYS357 2.7 26.1 1.0 C1B A:HEM502 3.1 22.9 1.0 C1C A:HEM502 3.1 25.5 1.0 C1D A:HEM502 3.1 24.1 1.0 C4C A:HEM502 3.1 21.9 1.0 C4D A:HEM502 3.1 22.2 1.0 C4B A:HEM502 3.1 25.1 1.0 C1A A:HEM502 3.1 23.8 1.0 C4A A:HEM502 3.1 25.5 1.0 CB A:CYS357 3.4 20.8 1.0 CHD A:HEM502 3.4 25.6 1.0 CHC A:HEM502 3.4 22.6 1.0 CHB A:HEM502 3.4 25.6 1.0 CHA A:HEM502 3.5 23.5 1.0 CB A:ALA244 4.1 21.5 1.0 OD2 A:ASP248 4.1 28.3 1.0 CA A:CYS357 4.2 26.7 1.0 C2C A:HEM502 4.2 24.6 1.0 C3C A:HEM502 4.3 23.5 1.0 C16 A:TES501 4.3 24.4 1.0 C2B A:HEM502 4.3 24.0 1.0 C2D A:HEM502 4.3 22.8 1.0 C3B A:HEM502 4.3 27.2 1.0 C3D A:HEM502 4.3 24.9 1.0 C2A A:HEM502 4.3 27.9 1.0 C3A A:HEM502 4.3 25.2 1.0 CD A:PRO358 4.8 28.6 1.0 C A:CYS357 5.0 27.7 1.0

S.Fan, M.Qin, Q.Wang, Y.Jiang, Z.Cong. Semirationally Engineering An Efficient P450 Peroxygenase For Regio- and Enantioselective Hydroxylation of Steroids Acs Catalysis V. 15 2977 2025.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.4C06342