Iron in PDB 3v8d: Crystal Structure of Human CYP7A1 in Complex with 7-Ketocholesterol

All present enzymatic activity of Crystal Structure of Human CYP7A1 in Complex with 7-Ketocholesterol:
1.14.13.17;

The structure of Crystal Structure of Human CYP7A1 in Complex with 7-Ketocholesterol, PDB code: 3v8d was solved by N.Strushkevich, W.Tempel, F.Mackenzie, A.K.Wernimont, C.H.Arrowsmith, A.M.Edwards, C.Bountra, J.Weigelt, S.A.Usanov, H.Park, Structuralgenomics Consortium (Sgc), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 1.90
Space group	P 1
Cell size a, b, c (Å), α, β, γ (°)	55.618, 74.220, 87.933, 66.33, 75.53, 69.62
R / Rfree (%)	18.5 / 22.5

The binding sites of Iron atom in the Crystal Structure of Human CYP7A1 in Complex with 7-Ketocholesterol (pdb code 3v8d). 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 7-Ketocholesterol, PDB code: 3v8d:
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 7-Ketocholesterol


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 7-Ketocholesterol within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe601 b:22.7 occ:1.00 FE A:HEM601 0.0 22.7 1.0 NA A:HEM601 2.0 21.6 1.0 ND A:HEM601 2.0 22.5 1.0 NB A:HEM601 2.0 22.0 1.0 NC A:HEM601 2.1 22.0 1.0 O A:HOH701 2.3 22.6 1.0 SG A:CYS444 2.3 22.1 1.0 C4A A:HEM601 3.0 21.1 1.0 C1D A:HEM601 3.1 21.9 1.0 C1A A:HEM601 3.1 21.6 1.0 C1B A:HEM601 3.1 21.1 1.0 C4D A:HEM601 3.1 22.0 1.0 C4B A:HEM601 3.1 21.1 1.0 C4C A:HEM601 3.1 21.4 1.0 C1C A:HEM601 3.1 21.2 1.0 CB A:CYS444 3.4 22.0 1.0 CHB A:HEM601 3.4 21.3 1.0 CHD A:HEM601 3.5 21.9 1.0 CHA A:HEM601 3.5 21.7 1.0 CHC A:HEM601 3.5 21.1 1.0 O7 A:0GV602 4.1 20.8 1.0 O A:ALA285 4.2 20.4 1.0 CA A:CYS444 4.3 22.2 1.0 C3A A:HEM601 4.3 20.9 1.0 C2A A:HEM601 4.3 21.8 1.0 C3B A:HEM601 4.3 20.9 1.0 C2D A:HEM601 4.4 21.8 1.0 C2B A:HEM601 4.4 20.9 1.0 C3D A:HEM601 4.4 22.2 1.0 C3C A:HEM601 4.4 22.0 1.0 C2C A:HEM601 4.4 21.1 1.0 ND2 A:ASN289 4.6 19.1 1.0 C7 A:0GV602 4.9 21.1 1.0 C6 A:0GV602 5.0 20.7 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Human CYP7A1 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 2 of Crystal Structure of Human CYP7A1 in Complex with 7-Ketocholesterol within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe601 b:21.0 occ:1.00 FE B:HEM601 0.0 21.0 1.0 NA B:HEM601 2.0 19.6 1.0 ND B:HEM601 2.0 20.7 1.0 NC B:HEM601 2.0 20.7 1.0 NB B:HEM601 2.0 20.2 1.0 O B:HOH701 2.2 20.7 1.0 SG B:CYS444 2.3 23.6 1.0 C1D B:HEM601 3.1 21.3 1.0 C4B B:HEM601 3.1 19.8 1.0 C1C B:HEM601 3.1 20.2 1.0 C1A B:HEM601 3.1 20.9 1.0 C4D B:HEM601 3.1 21.3 1.0 C4A B:HEM601 3.1 20.4 1.0 C4C B:HEM601 3.1 20.8 1.0 C1B B:HEM601 3.1 19.7 1.0 CB B:CYS444 3.3 23.2 1.0 CHD B:HEM601 3.5 21.0 1.0 CHC B:HEM601 3.5 20.6 1.0 CHA B:HEM601 3.5 20.8 1.0 CHB B:HEM601 3.5 19.7 1.0 O7 B:0GV602 4.1 22.2 1.0 O B:ALA285 4.2 20.1 1.0 CA B:CYS444 4.2 23.6 1.0 C2A B:HEM601 4.3 21.4 1.0 C2C B:HEM601 4.4 20.4 1.0 C3B B:HEM601 4.4 19.9 1.0 C3A B:HEM601 4.4 20.0 1.0 C3C B:HEM601 4.4 21.1 1.0 C2D B:HEM601 4.4 22.1 1.0 C3D B:HEM601 4.4 21.6 1.0 C2B B:HEM601 4.4 19.7 1.0 ND2 B:ASN289 4.7 20.4 1.0 C B:CYS444 5.0 22.9 1.0 N B:GLY446 5.0 24.1 1.0 C7 B:0GV602 5.0 21.1 1.0

N.Strushkevich, W.Tempel, F.Mackenzie, A.K.Wernimont, C.H.Arrowsmith, A.M.Edwards, C.Bountra, J.Weigelt, S.A.Usanov, H.Park. Crystal Structure of Human CYP7A1 in Complex with 7-Ketocholesterol To Be Published.