Chlorine 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:

Iron

(Fe)

2 atoms

The binding sites of Chlorine 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 Chlorine atom.
In total only one binding site of Chlorine was determined in the Crystal Structure of P450CIN Y81F Mutant, Crystallized in 3 Mm 1,8- Cineole, PDB code: 4lht:

Chlorine binding site 1 out of 1 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 Chlorine with other atoms in the Cl 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:Cl506 b:24.3 occ:1.00 O A:HOH730 2.9 23.6 1.0 NH1 A:ARG332 3.0 13.2 1.0 O A:HOH777 3.1 37.9 1.0 N A:ASP323 3.3 17.6 1.0 CA A:PHE322 3.7 16.3 1.0 C A:PHE322 4.0 19.3 1.0 CG A:ARG332 4.1 15.9 1.0 CB A:ASP323 4.2 21.5 1.0 CZ A:ARG332 4.2 15.8 1.0 CB A:PHE322 4.2 15.3 1.0 CD A:ARG332 4.2 14.7 1.0 CA A:ASP323 4.3 23.1 1.0 O A:ASP323 4.3 20.6 1.0 O A:HOH650 4.3 33.0 1.0 CD2 A:PHE322 4.4 16.9 1.0 O A:ALA321 4.5 20.8 1.0 CG A:ASP323 4.5 32.1 1.0 NE A:ARG332 4.7 13.9 1.0 CG A:PHE322 4.8 17.9 1.0 C A:ASP323 4.8 20.0 1.0 OD2 A:ASP323 4.9 32.3 1.0 N A:PHE322 4.9 19.5 1.0 OD1 A:ASP323 4.9 35.0 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