Iron in PDB 5liv: Crystal Structure of Myxobacterial CYP260A1

The structure of Crystal Structure of Myxobacterial CYP260A1, PDB code: 5liv was solved by Y.Carius, Y.Khatri, R.Bernhardt, C.R.D.Lancaster, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	69.93 / 2.67
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	234.560, 234.560, 96.430, 90.00, 90.00, 120.00
R / Rfree (%)	18.7 / 22.3

The binding sites of Iron atom in the Crystal Structure of Myxobacterial CYP260A1 (pdb code 5liv). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 4 binding sites of Iron where determined in the Crystal Structure of Myxobacterial CYP260A1, PDB code: 5liv:
Jump to Iron binding site number: 1; 2; 3; 4;

Iron binding site 1 out of 4 in the Crystal Structure of Myxobacterial CYP260A1


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 Myxobacterial CYP260A1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:23.4 occ:1.00 FE A:HEM501 0.0 23.4 1.0 ND A:HEM501 1.9 25.9 1.0 NA A:HEM501 1.9 22.3 1.0 NC A:HEM501 2.1 24.5 1.0 NB A:HEM501 2.1 24.5 1.0 SG A:CYS390 2.3 22.2 1.0 C1D A:HEM501 2.9 25.6 1.0 C4D A:HEM501 2.9 25.2 1.0 C1A A:HEM501 3.0 24.5 1.0 C4A A:HEM501 3.0 24.3 1.0 C4C A:HEM501 3.0 27.8 1.0 C1B A:HEM501 3.0 26.7 1.0 C4B A:HEM501 3.0 22.2 1.0 C1C A:HEM501 3.1 24.3 1.0 O2 A:GOL502 3.2 60.5 1.0 CHD A:HEM501 3.3 30.0 1.0 CHB A:HEM501 3.4 26.8 1.0 CHA A:HEM501 3.4 23.0 1.0 CB A:CYS390 3.4 23.1 1.0 CHC A:HEM501 3.5 23.2 1.0 C1 A:GOL502 4.0 63.8 1.0 C2 A:GOL502 4.0 64.7 1.0 C2A A:HEM501 4.2 24.3 1.0 C2D A:HEM501 4.2 26.3 1.0 C3 A:GOL502 4.2 66.8 1.0 C3A A:HEM501 4.2 25.1 1.0 C3D A:HEM501 4.2 28.6 1.0 CA A:CYS390 4.2 21.5 1.0 C3C A:HEM501 4.2 27.2 1.0 C3B A:HEM501 4.2 24.6 1.0 C2B A:HEM501 4.3 25.6 1.0 C2C A:HEM501 4.3 25.8 1.0 N A:GLY392 4.8 27.5 1.0 C A:CYS390 5.0 22.8 1.0

Iron binding site 2 out of 4 in the Crystal Structure of Myxobacterial CYP260A1


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 Myxobacterial CYP260A1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:25.5 occ:1.00 FE B:HEM501 0.0 25.5 1.0 ND B:HEM501 1.9 22.4 1.0 NA B:HEM501 2.0 20.7 1.0 NB B:HEM501 2.0 20.8 1.0 NC B:HEM501 2.0 22.2 1.0 SG B:CYS390 2.2 27.0 1.0 C1D B:HEM501 2.9 22.4 1.0 C4D B:HEM501 2.9 21.8 1.0 C4B B:HEM501 3.0 20.9 1.0 C4A B:HEM501 3.0 21.3 1.0 C4C B:HEM501 3.0 24.4 1.0 C1B B:HEM501 3.0 21.4 1.0 C1A B:HEM501 3.0 21.3 1.0 C1C B:HEM501 3.0 21.9 1.0 CHD B:HEM501 3.3 22.7 1.0 CB B:CYS390 3.4 24.8 1.0 CHB B:HEM501 3.4 21.2 1.0 CHA B:HEM501 3.4 22.1 1.0 CHC B:HEM501 3.4 19.9 1.0 C2D B:HEM501 4.1 21.3 1.0 CA B:CYS390 4.2 24.5 1.0 C3A B:HEM501 4.2 22.1 1.0 C3B B:HEM501 4.2 21.6 1.0 C3C B:HEM501 4.2 24.5 1.0 C3D B:HEM501 4.2 20.0 1.0 C2A B:HEM501 4.2 23.8 1.0 C2B B:HEM501 4.2 21.2 1.0 O B:GLY279 4.2 42.2 1.0 C2C B:HEM501 4.2 23.2 1.0 C B:GLY279 4.7 42.9 1.0 CA B:GLY279 4.8 43.6 1.0 N B:GLY392 4.8 30.5 1.0 C B:CYS390 4.9 25.4 1.0

Iron binding site 3 out of 4 in the Crystal Structure of Myxobacterial CYP260A1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 3 of Crystal Structure of Myxobacterial CYP260A1 within 5.0Å range: probe atom residue distance (Å) B Occ C:Fe501 b:20.1 occ:1.00 FE C:HEM501 0.0 20.1 1.0 ND C:HEM501 1.9 19.2 1.0 NA C:HEM501 2.0 19.1 1.0 NB C:HEM501 2.0 19.1 1.0 NC C:HEM501 2.1 19.8 1.0 SG C:CYS390 2.2 20.5 1.0 C1D C:HEM501 2.9 19.6 1.0 C4D C:HEM501 2.9 18.3 1.0 O2 C:GOL506 2.9 36.4 1.0 C4B C:HEM501 2.9 19.1 1.0 C4A C:HEM501 3.0 19.1 1.0 C1A C:HEM501 3.0 18.4 1.0 C1B C:HEM501 3.0 18.6 1.0 C4C C:HEM501 3.1 20.4 1.0 C1C C:HEM501 3.1 20.2 1.0 CB C:CYS390 3.3 19.5 1.0 CHA C:HEM501 3.4 19.0 1.0 CHD C:HEM501 3.4 20.0 1.0 CHC C:HEM501 3.4 19.8 1.0 CHB C:HEM501 3.4 18.1 1.0 C2 C:GOL506 3.9 37.3 1.0 C3B C:HEM501 4.2 18.1 1.0 C3A C:HEM501 4.2 19.0 1.0 CA C:CYS390 4.2 19.0 1.0 C2D C:HEM501 4.2 18.5 1.0 C2A C:HEM501 4.2 18.6 1.0 C3D C:HEM501 4.2 17.2 1.0 C2B C:HEM501 4.2 19.4 1.0 C3C C:HEM501 4.2 20.3 1.0 C2C C:HEM501 4.3 22.0 1.0 O3 C:GOL506 4.4 48.9 1.0 C3 C:GOL506 4.8 41.5 1.0 C1 C:GOL506 4.9 37.3 1.0 N C:GLY392 4.9 20.1 1.0 C C:CYS390 4.9 20.4 1.0

Iron binding site 4 out of 4 in the Crystal Structure of Myxobacterial CYP260A1


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 4 of Crystal Structure of Myxobacterial CYP260A1 within 5.0Å range: probe atom residue distance (Å) B Occ D:Fe501 b:23.1 occ:1.00 FE D:HEM501 0.0 23.1 1.0 ND D:HEM501 1.9 24.2 1.0 NA D:HEM501 2.0 23.4 1.0 NC D:HEM501 2.0 23.3 1.0 NB D:HEM501 2.1 23.6 1.0 SG D:CYS390 2.3 21.6 1.0 C4D D:HEM501 2.9 23.5 1.0 C1D D:HEM501 2.9 22.7 1.0 C4B D:HEM501 2.9 24.7 1.0 C1A D:HEM501 3.0 23.8 1.0 C4C D:HEM501 3.0 22.6 1.0 C4A D:HEM501 3.0 22.1 1.0 C1B D:HEM501 3.0 22.9 1.0 C1C D:HEM501 3.0 26.1 1.0 O1 D:GOL505 3.1 61.2 1.0 C1 D:GOL505 3.2 62.9 1.0 CHA D:HEM501 3.3 25.1 1.0 CB D:CYS390 3.3 21.2 1.0 CHD D:HEM501 3.4 21.0 1.0 CHC D:HEM501 3.4 24.8 1.0 CHB D:HEM501 3.4 21.5 1.0 CA D:CYS390 4.1 21.9 1.0 C2A D:HEM501 4.2 24.1 1.0 C3A D:HEM501 4.2 23.4 1.0 C2D D:HEM501 4.2 22.1 1.0 C3B D:HEM501 4.2 26.8 1.0 C3C D:HEM501 4.2 23.8 1.0 C3D D:HEM501 4.2 20.5 1.0 C2B D:HEM501 4.2 25.1 1.0 C2C D:HEM501 4.3 24.4 1.0 C2 D:GOL505 4.7 67.3 1.0 O3 D:GOL502 4.8 66.2 1.0 N D:GLY392 4.9 26.2 1.0 C D:CYS390 4.9 22.8 1.0 N D:VAL391 5.0 25.6 1.0

Y.Khatri, Y.Carius, M.Ringle, C.R.Lancaster, R.Bernhardt. Structural Characterization of CYP260A1 From Sorangium Cellulosum to Investigate the 1 Alpha-Hydroxylation of A Mineralocorticoid. Febs Lett. V. 590 4638 2016.
ISSN: ISSN 1873-3468
PubMed: 27878817
DOI: 10.1002/1873-3468.12479