Chlorine in PDB 3p3z: Crystal Structure of the Cytochrome P450 Monooxygenase Aurh From Streptomyces Thioluteus in Complex with Ancymidol

The structure of Crystal Structure of the Cytochrome P450 Monooxygenase Aurh From Streptomyces Thioluteus in Complex with Ancymidol, PDB code: 3p3z was solved by G.Zocher, M.E.A.Richter, U.Mueller, C.Hertweck, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	20.00 / 2.30
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	129.370, 129.370, 71.070, 90.00, 90.00, 120.00
R / Rfree (%)	18.3 / 23.1

The structure of Crystal Structure of the Cytochrome P450 Monooxygenase Aurh From Streptomyces Thioluteus in Complex with Ancymidol also contains other interesting chemical elements:

Iron

(Fe)

1 atom

The binding sites of Chlorine atom in the Crystal Structure of the Cytochrome P450 Monooxygenase Aurh From Streptomyces Thioluteus in Complex with Ancymidol (pdb code 3p3z). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of the Cytochrome P450 Monooxygenase Aurh From Streptomyces Thioluteus in Complex with Ancymidol, PDB code: 3p3z:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of the Cytochrome P450 Monooxygenase Aurh From Streptomyces Thioluteus in Complex with Ancymidol


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 the Cytochrome P450 Monooxygenase Aurh From Streptomyces Thioluteus in Complex with Ancymidol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl409 b:44.1 occ:0.80 O A:HOH542 2.9 36.5 1.0 NH1 A:ARG51 3.5 10.9 1.0 NH2 A:ARG51 3.9 12.5 1.0 O A:HOH465 3.9 19.8 1.0 O A:HOH512 4.0 31.1 1.0 CZ A:ARG51 4.2 11.2 1.0 O A:HOH543 4.5 24.8 1.0 O3 A:GOL407 4.7 29.0 1.0 O A:LYS37 4.9 18.5 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of the Cytochrome P450 Monooxygenase Aurh From Streptomyces Thioluteus in Complex with Ancymidol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of the Cytochrome P450 Monooxygenase Aurh From Streptomyces Thioluteus in Complex with Ancymidol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl410 b:30.0 occ:1.00 NH1 A:ARG327 3.0 16.8 1.0 NE A:ARG35 3.1 13.5 1.0 CG A:GLU36 3.5 23.7 1.0 CA A:GLU36 3.6 20.2 1.0 CD A:PRO326 3.6 14.9 1.0 N A:GLU36 3.6 19.0 1.0 NH2 A:ARG327 3.6 18.5 1.0 CZ A:ARG327 3.7 17.5 1.0 CG A:PRO326 3.8 16.3 1.0 C A:ARG35 3.8 17.8 1.0 CD A:ARG35 3.8 12.6 1.0 O A:ARG35 3.8 17.4 1.0 CG A:ARG35 3.9 14.0 1.0 CZ A:ARG35 4.1 13.0 1.0 CB A:GLU36 4.1 22.5 1.0 NH2 A:ARG35 4.1 14.0 1.0 CB A:ARG35 4.2 15.7 1.0 OD1 A:ASP325 4.6 13.3 1.0 CA A:ARG35 4.7 17.0 1.0 O A:ALA32 4.8 24.2 1.0 CD A:GLU36 4.8 26.3 1.0 C A:GLU36 4.8 20.3 1.0 N A:PRO326 5.0 14.3 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of the Cytochrome P450 Monooxygenase Aurh From Streptomyces Thioluteus in Complex with Ancymidol


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of the Cytochrome P450 Monooxygenase Aurh From Streptomyces Thioluteus in Complex with Ancymidol within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl411 b:39.7 occ:1.00 O A:HOH456 3.1 20.2 1.0 O A:HOH430 3.1 12.4 1.0 O A:HOH499 3.2 20.2 1.0 NH1 A:ARG341 3.4 12.7 1.0 N A:ALA330 3.5 17.7 1.0 CG A:ARG341 3.5 14.1 1.0 CB A:ARG341 3.7 14.1 1.0 CD A:ARG341 3.9 12.7 1.0 CA A:PHE329 3.9 14.6 1.0 CA A:ARG341 4.0 15.6 1.0 O A:VAL328 4.1 14.7 1.0 CD1 A:PHE329 4.1 11.2 1.0 CB A:ALA330 4.2 20.5 1.0 CG1 A:VAL339 4.2 19.9 1.0 C A:PHE329 4.3 16.3 1.0 CZ A:ARG341 4.3 13.1 1.0 CA A:ALA330 4.4 19.6 1.0 NE A:ARG341 4.5 12.9 1.0 CB A:PHE329 4.5 13.4 1.0 N A:GLU342 4.7 14.9 1.0 O A:ALA330 4.8 18.9 1.0 CG A:PHE329 4.8 11.7 1.0 C A:ARG341 4.9 15.1 1.0 C A:VAL328 5.0 14.1 1.0 N A:PHE329 5.0 14.2 1.0 N A:ARG341 5.0 17.0 1.0

G.Zocher, M.E.Richter, U.Mueller, C.Hertweck. Structural Fine-Tuning of A Multifunctional Cytochrome P450 Monooxygenase. J.Am.Chem.Soc. V. 133 2292 2011.
ISSN: ISSN 0002-7863
PubMed: 21280577
DOI: 10.1021/JA110146Z