Chlorine in PDB 6to2: Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with 5ALPHA-Androstan-3-One

The structure of Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with 5ALPHA-Androstan-3-One, PDB code: 6to2 was solved by A.Rodriguez, T.Kluenemann, W.Blankenfeldt, A.Schallmey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	82.85 / 2.00
Space group	H 3
Cell size a, b, c (Å), α, β, γ (°)	103.411, 103.411, 218.210, 90.00, 90.00, 120.00
R / Rfree (%)	20.7 / 24.9

The structure of Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with 5ALPHA-Androstan-3-One also contains other interesting chemical elements:

Iron

(Fe)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with 5ALPHA-Androstan-3-One (pdb code 6to2). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with 5ALPHA-Androstan-3-One, PDB code: 6to2:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with 5ALPHA-Androstan-3-One


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 CYP154C5 From Nocardia Farcinica in Complex with 5ALPHA-Androstan-3-One within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl503 b:21.8 occ:1.00 NE2 A:HIS6 2.3 54.7 1.0 OD2 A:ASP8 2.8 66.5 1.0 OD1 A:ASP8 2.9 68.5 1.0 CG A:ASP8 3.0 65.6 1.0 CE1 A:HIS6 3.2 53.2 1.0 CD2 A:HIS6 3.3 56.6 1.0 HE1 A:HIS6 3.4 63.9 1.0 HD2 A:HIS6 3.4 68.0 1.0 HA A:ASP8 4.1 62.9 1.0 CB A:ASP8 4.3 60.3 1.0 ND1 A:HIS6 4.4 54.7 1.0 CG A:HIS6 4.4 56.8 1.0 CA A:ASP8 4.5 52.3 1.0 HB3 A:ASP8 4.6 72.4 1.0 N A:ASP8 4.6 50.4 1.0 C A:SER7 4.8 50.8 1.0 O A:SER7 4.9 51.5 1.0 H A:ASP8 4.9 60.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of CYP154C5 From Nocardia Farcinica in Complex with 5ALPHA-Androstan-3-One


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 CYP154C5 From Nocardia Farcinica in Complex with 5ALPHA-Androstan-3-One within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl503 b:22.5 occ:1.00 NE2 B:HIS6 2.2 50.6 1.0 OD1 B:ASP8 2.6 55.6 1.0 CE1 B:HIS6 3.2 47.1 1.0 CD2 B:HIS6 3.2 52.1 1.0 CG B:ASP8 3.3 54.4 1.0 OD2 B:ASP8 3.3 56.8 1.0 HE1 B:HIS6 3.3 56.6 1.0 HD2 B:HIS6 3.4 62.3 1.0 HA B:ASP8 4.2 62.4 1.0 ND1 B:HIS6 4.3 49.0 1.0 CG B:HIS6 4.4 52.5 1.0 CB B:ASP8 4.6 52.7 1.0 CA B:ASP8 4.7 52.0 1.0 N B:ASP8 4.8 53.3 1.0

P.Bracco, H.J.Wijma, B.Nicolai, J.A.Rodriguez Buitrago, T.Klunemann, A.Vila, P.Schrepfer, W.Blankenfeldt, D.B.Janssen, A.Schallmey. CYP154C5 Regioselectivity in Steroid Hydroxylation Explored By Substrate Modifications and Protein Engineering. Chembiochem 2020.
ISSN: ESSN 1439-7633
PubMed: 33145893
DOI: 10.1002/CBIC.202000735