Iron in PDB 3be0: The Role of Asn 242 in P450CIN

The structure of The Role of Asn 242 in P450CIN, PDB code: 3be0 was solved by Y.T.Meharenna, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	47.95 / 3.05
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	59.397, 128.676, 69.024, 90.00, 97.84, 90.00
R / Rfree (%)	23.6 / 32.2

The binding sites of Iron atom in the The Role of Asn 242 in P450CIN (pdb code 3be0). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the The Role of Asn 242 in P450CIN, PDB code: 3be0:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the The Role of Asn 242 in P450CIN


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of The Role of Asn 242 in P450CIN within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe450 b:50.6 occ:1.00 FE A:HEM450 0.0 50.6 1.0 NA A:HEM450 2.0 49.7 1.0 ND A:HEM450 2.0 51.9 1.0 NB A:HEM450 2.0 50.4 1.0 NC A:HEM450 2.0 50.9 1.0 SG A:CYS347 2.6 57.4 1.0 C1D A:HEM450 3.0 52.3 1.0 C4A A:HEM450 3.0 49.4 1.0 C1A A:HEM450 3.0 50.8 1.0 C1B A:HEM450 3.0 50.3 1.0 C4B A:HEM450 3.0 50.5 1.0 C4C A:HEM450 3.0 50.8 1.0 C4D A:HEM450 3.1 52.7 1.0 C1C A:HEM450 3.1 50.4 1.0 CHD A:HEM450 3.4 52.5 1.0 CHB A:HEM450 3.4 50.3 1.0 CHC A:HEM450 3.4 50.9 1.0 CHA A:HEM450 3.4 52.6 1.0 CB A:CYS347 3.9 59.9 1.0 C7 A:CNL500 4.2 60.2 1.0 C3A A:HEM450 4.2 48.8 1.0 C2D A:HEM450 4.2 52.2 1.0 C2A A:HEM450 4.2 49.8 1.0 C6 A:CNL500 4.3 60.9 1.0 C3C A:HEM450 4.3 50.7 1.0 C2B A:HEM450 4.3 50.2 1.0 C3D A:HEM450 4.3 52.0 1.0 C3B A:HEM450 4.3 50.1 1.0 N A:LEU348 4.3 57.9 1.0 C2C A:HEM450 4.3 50.5 1.0 CA A:CYS347 4.3 60.4 1.0 C2 A:CNL500 4.4 60.0 1.0 C1 A:CNL500 4.5 61.1 1.0 N A:GLY349 4.5 57.8 1.0 C A:CYS347 4.7 60.3 1.0 O A:GLY238 4.8 60.1 1.0

Iron binding site 2 out of 2 in the The Role of Asn 242 in P450CIN


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of The Role of Asn 242 in P450CIN within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe450 b:52.8 occ:1.00 FE B:HEM450 0.0 52.8 1.0 NB B:HEM450 2.0 50.0 1.0 NC B:HEM450 2.0 50.3 1.0 ND B:HEM450 2.0 54.1 1.0 NA B:HEM450 2.1 52.1 1.0 SG B:CYS347 2.4 46.9 1.0 C4B B:HEM450 3.0 49.3 1.0 C1C B:HEM450 3.0 49.3 1.0 C1B B:HEM450 3.0 49.4 1.0 C1D B:HEM450 3.0 54.5 1.0 C4C B:HEM450 3.0 50.4 1.0 C4D B:HEM450 3.1 55.4 1.0 C4A B:HEM450 3.1 50.1 1.0 C1A B:HEM450 3.2 51.4 1.0 CHC B:HEM450 3.4 49.5 1.0 CHD B:HEM450 3.4 52.1 1.0 CHB B:HEM450 3.4 49.4 1.0 CHA B:HEM450 3.5 52.8 1.0 CB B:CYS347 4.0 52.6 1.0 O B:GLY238 4.1 57.4 1.0 C3B B:HEM450 4.2 48.9 1.0 C2B B:HEM450 4.2 48.0 1.0 C2C B:HEM450 4.3 48.3 1.0 C2D B:HEM450 4.3 56.0 1.0 C3C B:HEM450 4.3 49.1 1.0 C3D B:HEM450 4.3 57.5 1.0 C3A B:HEM450 4.3 48.8 1.0 C6 B:CNL500 4.4 55.7 1.0 C2A B:HEM450 4.4 49.0 1.0 CA B:CYS347 4.4 53.3 1.0 N B:LEU348 4.5 48.6 1.0 C7 B:CNL500 4.7 56.3 1.0 C B:GLY238 4.7 57.6 1.0 CA B:GLY238 4.8 57.4 1.0 C B:CYS347 4.9 52.7 1.0 C1 B:CNL500 5.0 56.2 1.0

Y.T.Meharenna, K.E.Slessor, S.M.Cavaignac, T.L.Poulos, J.J.De Voss. The Critical Role of Substrate-Protein Hydrogen Bonding in the Control of Regioselective Hydroxylation in P450CIN J.Biol.Chem. V. 283 10804 2008.
ISSN: ISSN 0021-9258
PubMed: 18270198
DOI: 10.1074/JBC.M709722200