Iron in PDB 4lht: Crystal Structure of P450CIN Y81F Mutant, Crystallized in 3 Mm 1,8- Cineole

The structure of Crystal Structure of P450CIN Y81F Mutant, Crystallized in 3 Mm 1,8- Cineole, PDB code: 4lht 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)	32.88 / 2.14
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	68.460, 103.709, 127.590, 90.00, 90.00, 90.00
R / Rfree (%)	20.9 / 26.3

The structure of Crystal Structure of P450CIN Y81F Mutant, Crystallized in 3 Mm 1,8- Cineole also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

The binding sites of Iron atom in the Crystal Structure of P450CIN Y81F Mutant, Crystallized in 3 Mm 1,8- Cineole (pdb code 4lht). 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 3 Mm 1,8- Cineole, PDB code: 4lht:
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 3 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 3 Mm 1,8- Cineole within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe501 b:24.8 occ:1.00 FE A:HEM501 0.0 24.8 1.0 NB A:HEM501 2.1 23.1 1.0 NC A:HEM501 2.1 20.3 1.0 NA A:HEM501 2.1 21.6 1.0 ND A:HEM501 2.2 24.7 1.0 SG A:CYS347 2.5 16.8 1.0 C1B A:HEM501 3.1 23.0 1.0 C4B A:HEM501 3.1 21.8 1.0 C4A A:HEM501 3.1 21.5 1.0 C1C A:HEM501 3.1 23.6 1.0 C4C A:HEM501 3.1 23.1 1.0 C1D A:HEM501 3.1 27.2 1.0 C1A A:HEM501 3.1 20.2 1.0 C4D A:HEM501 3.2 24.9 1.0 CB A:CYS347 3.4 12.5 1.0 CHB A:HEM501 3.4 18.8 1.0 CHC A:HEM501 3.4 19.7 1.0 CHD A:HEM501 3.5 26.4 1.0 CHA A:HEM501 3.5 22.1 1.0 CA A:CYS347 3.9 15.7 1.0 C2B A:HEM501 4.3 24.0 1.0 C3B A:HEM501 4.3 24.6 1.0 C3A A:HEM501 4.3 19.3 1.0 C3C A:HEM501 4.3 22.9 1.0 C2C A:HEM501 4.3 24.6 1.0 C2A A:HEM501 4.3 19.7 1.0 C2D A:HEM501 4.4 25.6 1.0 C3D A:HEM501 4.4 23.3 1.0 C2 A:CNL502 4.4 21.6 0.6 N A:LEU348 4.5 19.8 1.0 ND2 A:ASN242 4.5 21.9 1.0 C A:CYS347 4.6 16.2 1.0 N A:GLY349 4.6 19.6 1.0 C7 A:CNL502 4.9 23.7 1.0

Iron binding site 2 out of 2 in the Crystal Structure of P450CIN Y81F Mutant, Crystallized in 3 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 3 Mm 1,8- Cineole within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe501 b:23.9 occ:1.00 FE B:HEM501 0.0 23.9 1.0 NA B:HEM501 2.1 19.8 1.0 NB B:HEM501 2.1 19.8 1.0 NC B:HEM501 2.1 22.6 1.0 ND B:HEM501 2.2 17.3 1.0 SG B:CYS347 2.4 15.2 1.0 C4A B:HEM501 3.1 20.8 1.0 C1B B:HEM501 3.1 17.7 1.0 C1A B:HEM501 3.1 19.7 1.0 C4C B:HEM501 3.1 22.9 1.0 C4B B:HEM501 3.1 20.1 1.0 C4D B:HEM501 3.1 20.7 1.0 C1C B:HEM501 3.1 22.3 1.0 C1D B:HEM501 3.2 20.9 1.0 CB B:CYS347 3.3 17.8 1.0 CHB B:HEM501 3.4 15.1 1.0 CHA B:HEM501 3.4 20.1 1.0 CHC B:HEM501 3.5 18.7 1.0 CHD B:HEM501 3.5 22.1 1.0 CA B:CYS347 3.9 20.3 1.0 C2 B:CNL502 4.2 32.8 0.8 C3A B:HEM501 4.3 18.9 1.0 C2B B:HEM501 4.3 20.6 1.0 C2A B:HEM501 4.3 20.8 1.0 C3B B:HEM501 4.3 21.7 1.0 C3C B:HEM501 4.3 19.9 1.0 C2C B:HEM501 4.3 18.6 1.0 C3D B:HEM501 4.4 22.9 1.0 C2D B:HEM501 4.4 25.0 1.0 N B:LEU348 4.5 22.9 1.0 C B:CYS347 4.5 22.2 1.0 ND2 B:ASN242 4.6 19.6 1.0 N B:GLY349 4.6 20.6 1.0 C7 B:CNL502 4.7 34.9 1.0 C1 B:CNL502 4.9 31.6 0.7 O B:CNL502 5.0 28.0 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