Iron in PDB 3dax: Crystal Structure of Human CYP7A1

All present enzymatic activity of Crystal Structure of Human CYP7A1:
1.14.13.17;

The structure of Crystal Structure of Human CYP7A1, PDB code: 3dax was solved by N.V.Strushkevich, W.Tempel, L.Dombrovski, A.Dong, P.Loppnau, C.H.Arrowsmith, A.M.Edwards, C.Bountra, M.Wilkstrom, A.Bochkarev, H.Park, Structural Genomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.15
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	55.339, 80.159, 84.937, 64.36, 75.23, 72.17
R / Rfree (%)	18.9 / 22.8

The binding sites of Iron atom in the Crystal Structure of Human CYP7A1 (pdb code 3dax). 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, PDB code: 3dax:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Human CYP7A1


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 within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:25.5 occ:1.00 FE A:HEM601 0.0 25.5 1.0 NA A:HEM601 2.0 26.0 1.0 NC A:HEM601 2.1 23.1 1.0 NB A:HEM601 2.1 22.5 1.0 ND A:HEM601 2.1 25.0 1.0 SG A:CYS444 2.4 23.6 1.0 UNK A:UNX1 2.8 2.0 0.0 C4A A:HEM601 3.0 27.6 1.0 C1A A:HEM601 3.0 28.4 1.0 C4C A:HEM601 3.0 24.4 1.0 C1B A:HEM601 3.0 20.2 1.0 C1D A:HEM601 3.1 25.7 1.0 C1C A:HEM601 3.1 22.9 1.0 C4B A:HEM601 3.1 20.8 1.0 C4D A:HEM601 3.1 24.4 1.0 CB A:CYS444 3.4 25.5 1.0 CHD A:HEM601 3.4 24.6 1.0 CHB A:HEM601 3.4 24.9 1.0 CHA A:HEM601 3.4 25.3 1.0 CHC A:HEM601 3.5 24.1 1.0 CA A:CYS444 4.1 24.1 1.0 C3A A:HEM601 4.2 27.0 1.0 C2A A:HEM601 4.2 31.2 1.0 O A:ALA285 4.2 24.7 1.0 C3C A:HEM601 4.3 21.3 1.0 C2C A:HEM601 4.3 21.1 1.0 C2B A:HEM601 4.3 23.6 1.0 C3B A:HEM601 4.3 21.5 1.0 C2D A:HEM601 4.3 27.4 1.0 C3D A:HEM601 4.4 28.8 1.0 ND2 A:ASN289 4.6 18.8 1.0 N A:GLY446 4.9 20.5 1.0 C A:CYS444 4.9 22.4 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Human CYP7A1


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 within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:25.1 occ:1.00 FE B:HEM601 0.0 25.1 1.0 NB B:HEM601 2.0 23.1 1.0 NA B:HEM601 2.0 24.5 1.0 ND B:HEM601 2.1 26.1 1.0 NC B:HEM601 2.1 23.9 1.0 SG B:CYS444 2.4 25.6 1.0 UNK B:UNX2 2.8 2.0 0.0 C1B B:HEM601 3.0 21.4 1.0 C4B B:HEM601 3.0 22.4 1.0 C4A B:HEM601 3.0 26.5 1.0 C1D B:HEM601 3.1 24.1 1.0 C1C B:HEM601 3.1 24.8 1.0 C4C B:HEM601 3.1 25.2 1.0 C1A B:HEM601 3.1 24.5 1.0 C4D B:HEM601 3.1 25.8 1.0 CHB B:HEM601 3.4 22.5 1.0 CB B:CYS444 3.4 26.4 1.0 CHC B:HEM601 3.4 25.8 1.0 CHD B:HEM601 3.4 24.7 1.0 CHA B:HEM601 3.5 24.9 1.0 O B:ALA285 4.2 26.5 1.0 CA B:CYS444 4.2 28.2 1.0 C2B B:HEM601 4.2 25.6 1.0 C3B B:HEM601 4.2 19.4 1.0 C3A B:HEM601 4.3 25.1 1.0 C2C B:HEM601 4.3 24.3 1.0 C2A B:HEM601 4.3 26.9 1.0 C3C B:HEM601 4.3 24.1 1.0 C2D B:HEM601 4.3 24.0 1.0 C3D B:HEM601 4.3 26.9 1.0 ND2 B:ASN289 4.6 25.1 1.0 C B:CYS444 4.9 26.4 1.0 N B:GLY446 4.9 21.3 1.0

N.V.Strushkevich, W.Tempel, L.Dombrovski, A.Dong, P.Loppnau, C.H.Arrowsmith, A.M.Edwards, C.Bountra, M.Wilkstrom, A.Bochkarev, H.Park. Crystal Structure of Human CYP7A1 To Be Published.