Iron in PDB 3sn5: Crystal Structure of Human CYP7A1 in Complex with Cholest-4-En-3-One

All present enzymatic activity of Crystal Structure of Human CYP7A1 in Complex with Cholest-4-En-3-One:
1.14.13.17;

The structure of Crystal Structure of Human CYP7A1 in Complex with Cholest-4-En-3-One, PDB code: 3sn5 was solved by N.Strushkevich, W.Tempel, F.Mackenzie, A.K.Wernimont, C.H.Arrowsmith, A.M.Edwards, C.Bountra, J.Weigelt, H.Park, Structural Genomicsconsortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.75
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	56.160, 137.630, 160.150, 90.00, 90.00, 90.00
R / Rfree (%)	18.2 / 22

The binding sites of Iron atom in the Crystal Structure of Human CYP7A1 in Complex with Cholest-4-En-3-One (pdb code 3sn5). 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 Human CYP7A1 in Complex with Cholest-4-En-3-One, PDB code: 3sn5:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Human CYP7A1 in Complex with Cholest-4-En-3-One


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 Human CYP7A1 in Complex with Cholest-4-En-3-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:49.5 occ:1.00 FE A:HEM601 0.0 49.5 1.0 NA A:HEM601 1.9 50.1 1.0 NB A:HEM601 2.0 49.8 1.0 ND A:HEM601 2.0 49.1 1.0 NC A:HEM601 2.0 49.0 1.0 SG A:CYS444 2.3 49.9 1.0 O A:HOH2601 2.8 1.0 0.0 C4B A:HEM601 3.0 50.1 1.0 C1D A:HEM601 3.0 49.2 1.0 C1A A:HEM601 3.0 50.3 1.0 C1B A:HEM601 3.0 50.8 1.0 C4D A:HEM601 3.0 49.8 1.0 C4A A:HEM601 3.0 50.8 1.0 C1C A:HEM601 3.0 49.2 1.0 C4C A:HEM601 3.1 48.9 1.0 CB A:CYS444 3.3 47.5 1.0 CHC A:HEM601 3.4 50.4 1.0 CHA A:HEM601 3.4 50.5 1.0 CHB A:HEM601 3.4 51.4 1.0 CHD A:HEM601 3.4 49.6 1.0 CA A:CYS444 4.2 48.0 1.0 C2A A:HEM601 4.2 51.5 1.0 C3A A:HEM601 4.2 51.9 1.0 C3B A:HEM601 4.2 51.4 1.0 C2B A:HEM601 4.2 51.5 1.0 C2D A:HEM601 4.3 49.9 1.0 C2C A:HEM601 4.3 49.7 1.0 C3D A:HEM601 4.3 50.4 1.0 C3C A:HEM601 4.3 49.3 1.0 O A:ALA285 4.3 50.6 1.0 ND2 A:ASN289 4.8 60.2 1.0 C A:CYS444 4.9 49.3 1.0 N A:GLY446 4.9 42.6 1.0 CD A:PRO445 5.0 43.7 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Human CYP7A1 in Complex with Cholest-4-En-3-One


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 Human CYP7A1 in Complex with Cholest-4-En-3-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:49.1 occ:1.00 FE B:HEM601 0.0 49.1 1.0 NA B:HEM601 2.0 50.2 1.0 NB B:HEM601 2.0 48.9 1.0 ND B:HEM601 2.0 49.8 1.0 NC B:HEM601 2.0 48.7 1.0 SG B:CYS444 2.3 52.8 1.0 O B:HOH2601 2.5 1.0 0.0 C4B B:HEM601 3.0 49.0 1.0 C1D B:HEM601 3.0 50.2 1.0 C1C B:HEM601 3.0 48.5 1.0 C1A B:HEM601 3.0 50.9 1.0 C1B B:HEM601 3.0 49.7 1.0 C4D B:HEM601 3.0 50.8 1.0 C4A B:HEM601 3.0 50.6 1.0 C4C B:HEM601 3.1 49.2 1.0 CB B:CYS444 3.3 49.8 1.0 CHC B:HEM601 3.4 49.3 1.0 CHA B:HEM601 3.4 51.5 1.0 CHB B:HEM601 3.4 50.7 1.0 CHD B:HEM601 3.4 50.4 1.0 CA B:CYS444 4.2 50.6 1.0 C2A B:HEM601 4.2 52.0 1.0 C2C B:HEM601 4.2 49.2 1.0 C3B B:HEM601 4.2 49.9 1.0 C3A B:HEM601 4.2 51.9 1.0 C2B B:HEM601 4.2 50.1 1.0 O B:ALA285 4.3 52.2 1.0 C2D B:HEM601 4.3 51.5 1.0 C3C B:HEM601 4.3 49.5 1.0 C3D B:HEM601 4.3 51.9 1.0 ND2 B:ASN289 4.8 59.7 1.0 C B:CYS444 4.9 52.8 1.0 N B:GLY446 5.0 40.2 1.0

N.Strushkevich, W.Tempel, F.Mackenzie, A.K.Wernimont, C.H.Arrowsmith, A.M.Edwards, C.Bountra, J.Weigelt, H.Park. Crystal Structure of Human CYP7A1 in Complex with Cholest-4-En-3-One To Be Published.