Chlorine in PDB 3p3o: Crystal Structure of the Cytochrome P450 Monooxygenase Aurh (Ntermii) From Streptomyces Thioluteus

The structure of Crystal Structure of the Cytochrome P450 Monooxygenase Aurh (Ntermii) From Streptomyces Thioluteus, PDB code: 3p3o 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)	19.32 / 1.54
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	129.060, 129.060, 71.410, 90.00, 90.00, 120.00
R / Rfree (%)	15.6 / 18.8

The structure of Crystal Structure of the Cytochrome P450 Monooxygenase Aurh (Ntermii) From Streptomyces Thioluteus also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of the Cytochrome P450 Monooxygenase Aurh (Ntermii) From Streptomyces Thioluteus (pdb code 3p3o). 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 (Ntermii) From Streptomyces Thioluteus, PDB code: 3p3o:
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 (Ntermii) From Streptomyces Thioluteus


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 (Ntermii) From Streptomyces Thioluteus within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl410 b:59.0 occ:1.00 O A:HOH524 3.0 34.1 1.0 NH1 A:ARG51 3.4 24.0 1.0 NH2 A:ARG51 3.4 24.3 1.0 O A:HOH523 3.6 16.2 1.0 CZ A:ARG51 3.9 21.5 1.0 O A:HOH616 4.2 27.2 1.0 O A:HOH711 4.4 32.9 1.0 O A:LYS37 4.4 26.9 1.0 O A:GLU36 4.6 27.7 1.0 O A:HOH525 4.8 38.1 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of the Cytochrome P450 Monooxygenase Aurh (Ntermii) From Streptomyces Thioluteus


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 (Ntermii) From Streptomyces Thioluteus within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl411 b:28.8 occ:1.00 O A:HOH834 2.7 42.7 1.0 NH1 A:ARG327 3.1 27.3 1.0 O A:HOH821 3.1 25.3 1.0 NE A:ARG35 3.2 21.1 1.0 CG A:GLU36 3.4 40.7 1.0 CA A:GLU36 3.5 26.2 1.0 N A:GLU36 3.5 23.6 1.0 CD A:PRO326 3.6 21.8 1.0 NH2 A:ARG327 3.6 29.9 1.0 CG A:PRO326 3.7 23.2 1.0 CG A:ARG35 3.8 22.0 1.0 C A:ARG35 3.8 20.3 1.0 CZ A:ARG327 3.8 25.8 1.0 CD A:ARG35 3.9 20.6 1.0 O A:ARG35 3.9 22.9 1.0 CB A:GLU36 4.0 33.1 1.0 NH2 A:ARG35 4.1 25.0 1.0 CZ A:ARG35 4.1 23.4 1.0 CB A:ARG35 4.3 22.1 1.0 O A:HOH760 4.4 41.9 1.0 CA A:ARG35 4.7 20.3 1.0 CD A:GLU36 4.8 47.5 1.0 C A:GLU36 4.8 25.4 1.0 OD1 A:ASP325 4.8 21.0 1.0 O A:HOH711 4.8 32.9 1.0 O A:ALA32 4.8 27.5 1.0 O A:HOH772 5.0 30.3 1.0 OE1 A:GLU36 5.0 43.9 1.0 N A:PRO326 5.0 19.3 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of the Cytochrome P450 Monooxygenase Aurh (Ntermii) From Streptomyces Thioluteus


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 (Ntermii) From Streptomyces Thioluteus within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl412 b:24.9 occ:1.00 O A:HOH551 3.2 21.3 1.0 O A:HOH773 3.2 20.6 1.0 N A:ALA330 3.3 25.9 1.0 NH1 A:ARG341 3.3 22.1 1.0 O A:HOH550 3.4 19.3 1.0 CG A:ARG341 3.6 21.2 1.0 CA A:PHE329 3.8 23.4 1.0 CD A:ARG341 3.9 19.9 1.0 O A:HOH797 3.9 33.2 1.0 CB A:ARG341 3.9 21.4 1.0 CB A:ALA330 3.9 31.6 1.0 C A:PHE329 4.1 25.4 1.0 CD1 A:PHE329 4.1 19.3 1.0 O A:VAL328 4.1 24.8 1.0 CA A:ARG341 4.2 22.6 1.0 CG1 A:VAL339 4.2 26.3 1.0 CA A:ALA330 4.2 29.3 1.0 CZ A:ARG341 4.3 19.4 1.0 CB A:PHE329 4.5 22.3 1.0 NE A:ARG341 4.5 21.2 1.0 O A:ALA330 4.6 25.1 1.0 O A:HOH488 4.8 41.2 1.0 CG A:PHE329 4.8 20.5 1.0 N A:PHE329 4.8 21.2 1.0 N A:GLU342 4.9 21.1 1.0 C A:VAL328 4.9 20.8 1.0 C A:ALA330 5.0 26.8 1.0 CE1 A:PHE329 5.0 20.5 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