Iron in PDB 4l6g: Crystal Structure of P450CIN Y81F Mutant, Crystallized in 7 Mm 1,8- Cineole

The structure of Crystal Structure of P450CIN Y81F Mutant, Crystallized in 7 Mm 1,8- Cineole, PDB code: 4l6g was solved by Y.Madrona, T.L.Poulos, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.75 / 1.37
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.810, 103.770, 127.710, 90.00, 90.00, 90.00
R / Rfree (%)	16.7 / 20.7

The binding sites of Iron atom in the Crystal Structure of P450CIN Y81F Mutant, Crystallized in 7 Mm 1,8- Cineole (pdb code 4l6g). 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 P450CIN Y81F Mutant, Crystallized in 7 Mm 1,8- Cineole, PDB code: 4l6g:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of P450CIN Y81F Mutant, Crystallized in 7 Mm 1,8- Cineole


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 P450CIN Y81F Mutant, Crystallized in 7 Mm 1,8- Cineole within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:12.0 occ:1.00 FE A:HEM501 0.0 12.0 1.0 NA A:HEM501 2.0 10.6 1.0 NC A:HEM501 2.1 11.7 1.0 ND A:HEM501 2.1 13.0 1.0 NB A:HEM501 2.1 10.8 1.0 SG A:CYS347 2.5 12.4 1.0 C1D A:HEM501 3.1 13.2 1.0 C4C A:HEM501 3.1 11.6 1.0 C4A A:HEM501 3.1 11.0 1.0 C1B A:HEM501 3.1 10.4 1.0 C1A A:HEM501 3.1 10.4 1.0 C4B A:HEM501 3.1 13.2 1.0 C4D A:HEM501 3.1 12.6 1.0 C1C A:HEM501 3.1 14.4 1.0 CHD A:HEM501 3.4 12.7 1.0 CB A:CYS347 3.4 11.2 1.0 CHA A:HEM501 3.5 13.0 1.0 CHB A:HEM501 3.5 10.6 1.0 CHC A:HEM501 3.5 13.1 1.0 CA A:CYS347 4.0 12.7 1.0 C3A A:HEM501 4.3 9.6 1.0 C2D A:HEM501 4.3 15.3 1.0 C3C A:HEM501 4.3 13.0 1.0 C2B A:HEM501 4.3 11.6 1.0 C3B A:HEM501 4.3 12.2 1.0 C2A A:HEM501 4.3 10.7 1.0 C2C A:HEM501 4.3 15.5 1.0 C3D A:HEM501 4.3 14.5 1.0 ND2 A:ASN242 4.6 16.2 1.0 C2 A:CNL502 4.6 25.9 1.0 N A:LEU348 4.6 14.9 1.0 N A:GLY349 4.6 14.9 1.0 C A:CYS347 4.7 13.7 1.0 C7 A:CNL502 4.7 25.1 1.0

Iron binding site 2 out of 2 in the Crystal Structure of P450CIN Y81F Mutant, Crystallized in 7 Mm 1,8- Cineole


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 P450CIN Y81F Mutant, Crystallized in 7 Mm 1,8- Cineole within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:10.7 occ:1.00 FE B:HEM501 0.0 10.7 1.0 ND B:HEM501 2.0 11.8 1.0 NB B:HEM501 2.0 11.0 1.0 NA B:HEM501 2.0 10.2 1.0 NC B:HEM501 2.1 12.2 1.0 SG B:CYS347 2.4 11.0 1.0 C4B B:HEM501 3.0 10.6 1.0 C4D B:HEM501 3.1 10.7 1.0 C1A B:HEM501 3.1 10.1 1.0 C4A B:HEM501 3.1 9.6 1.0 C1C B:HEM501 3.1 11.9 1.0 C1D B:HEM501 3.1 11.7 1.0 C1B B:HEM501 3.1 10.6 1.0 C4C B:HEM501 3.1 11.9 1.0 CB B:CYS347 3.4 10.5 1.0 CHC B:HEM501 3.4 12.1 1.0 CHA B:HEM501 3.4 10.0 1.0 CHD B:HEM501 3.5 12.8 1.0 CHB B:HEM501 3.5 12.0 1.0 CA B:CYS347 3.9 10.3 1.0 C3B B:HEM501 4.3 10.3 1.0 C2B B:HEM501 4.3 10.6 1.0 C3D B:HEM501 4.3 11.6 1.0 C3C B:HEM501 4.3 12.4 1.0 C3A B:HEM501 4.3 10.0 1.0 C2C B:HEM501 4.3 13.3 1.0 C2D B:HEM501 4.3 13.1 1.0 C2A B:HEM501 4.3 9.0 1.0 ND2 B:ASN242 4.4 19.3 1.0 N B:LEU348 4.5 10.8 1.0 C2 B:CNL502 4.6 21.9 1.0 C B:CYS347 4.6 11.4 1.0 N B:GLY349 4.6 11.3 1.0 C7 B:CNL502 4.8 22.9 1.0

Y.Madrona, S.A.Hollingsworth, B.Khan, T.L.Poulos. P450CIN Active Site Water: Implications For Substrate Binding and Solvent Accessibility. Biochemistry V. 52 5039 2013.
ISSN: ISSN 0006-2960
PubMed: 23829586
DOI: 10.1021/BI4006946