Iron in PDB 8gdi: X-Ray Crystal Structure of CYP124A1 From Mycobacterium Marinum in Complex with 7-Ketocholesterol

The structure of X-Ray Crystal Structure of CYP124A1 From Mycobacterium Marinum in Complex with 7-Ketocholesterol, PDB code: 8gdi was solved by A.Ghith, J.B.Bruning, S.G.Bell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.50 / 1.81
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	67.548, 74.991, 95.078, 90, 90, 90
R / Rfree (%)	17.5 / 20.7

The binding sites of Iron atom in the X-Ray Crystal Structure of CYP124A1 From Mycobacterium Marinum in Complex with 7-Ketocholesterol (pdb code 8gdi). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total only one binding site of Iron was determined in the X-Ray Crystal Structure of CYP124A1 From Mycobacterium Marinum in Complex with 7-Ketocholesterol, PDB code: 8gdi:

Iron binding site 1 out of 1 in the X-Ray Crystal Structure of CYP124A1 From Mycobacterium Marinum in Complex with 7-Ketocholesterol


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of X-Ray Crystal Structure of CYP124A1 From Mycobacterium Marinum in Complex with 7-Ketocholesterol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:15.6 occ:1.00 FE A:HEM501 0.0 15.6 1.0 ND A:HEM501 2.1 16.5 1.0 NA A:HEM501 2.1 12.6 1.0 NC A:HEM501 2.1 18.3 1.0 NB A:HEM501 2.1 14.6 1.0 SG A:CYS386 2.4 17.6 1.0 C4A A:HEM501 3.1 14.5 1.0 C1C A:HEM501 3.1 16.4 1.0 C4B A:HEM501 3.1 14.8 1.0 C1D A:HEM501 3.1 16.3 1.0 C4D A:HEM501 3.1 15.3 1.0 C1A A:HEM501 3.1 17.3 1.0 C4C A:HEM501 3.1 16.1 1.0 C1B A:HEM501 3.1 16.2 1.0 CB A:CYS386 3.4 14.4 1.0 CHC A:HEM501 3.4 16.3 1.0 CHA A:HEM501 3.5 14.0 1.0 CHD A:HEM501 3.5 16.3 1.0 CHB A:HEM501 3.5 14.9 1.0 CA A:CYS386 4.0 15.9 1.0 C26 A:0GV502 4.2 16.4 1.0 C3A A:HEM501 4.3 13.4 1.0 C2C A:HEM501 4.3 15.8 1.0 C2D A:HEM501 4.3 13.7 1.0 C3D A:HEM501 4.3 13.7 1.0 C3C A:HEM501 4.3 16.3 1.0 C2A A:HEM501 4.3 13.3 1.0 C3B A:HEM501 4.3 14.2 1.0 C2B A:HEM501 4.3 13.7 1.0 N A:GLY388 4.5 18.5 1.0 N A:LEU387 4.5 13.7 1.0 C A:CYS386 4.5 16.6 1.0

A.Ghith, J.B.Bruning, S.G.Bell. The Oxidation of Cholesterol Derivatives By the CYP124 and CYP142 Enzymes From Mycobacterium Marinum. J.Steroid Biochem.Mol.Biol. V. 231 06317 2023.
ISSN: ISSN 0960-0760
PubMed: 37141947
DOI: 10.1016/J.JSBMB.2023.106317