Chlorine in PDB 8au8: Xenobiotic Reductase A From P. Putida in Complex with Ethyl (Z)-2- (Hydroxyimino)-3-Oxopentanoate

The structure of Xenobiotic Reductase A From P. Putida in Complex with Ethyl (Z)-2- (Hydroxyimino)-3-Oxopentanoate, PDB code: 8au8 was solved by N.Polidori, K.Gruber, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.52 / 1.58
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	84.165, 157.966, 57.614, 90, 90, 90
R / Rfree (%)	16.4 / 18.9

The binding sites of Chlorine atom in the Xenobiotic Reductase A From P. Putida in Complex with Ethyl (Z)-2- (Hydroxyimino)-3-Oxopentanoate (pdb code 8au8). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Xenobiotic Reductase A From P. Putida in Complex with Ethyl (Z)-2- (Hydroxyimino)-3-Oxopentanoate, PDB code: 8au8:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Xenobiotic Reductase A From P. Putida in Complex with Ethyl (Z)-2- (Hydroxyimino)-3-Oxopentanoate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Xenobiotic Reductase A From P. Putida in Complex with Ethyl (Z)-2- (Hydroxyimino)-3-Oxopentanoate within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl405 b:28.9 occ:1.00 O A:HOH641 2.9 24.2 1.0 O A:HOH695 3.0 18.6 1.0 O A:HOH737 3.1 18.6 1.0 NH2 A:ARG47 3.2 14.8 1.0 CM A:MPD408 3.6 36.5 1.0 CB A:ALA88 3.6 14.5 1.0 C3 A:MPD408 3.9 30.7 1.0 CA A:ALA88 3.9 15.6 1.0 CB B:ASP36 3.9 16.6 1.0 CZ A:ARG47 4.3 13.2 1.0 O B:ASP36 4.3 15.7 1.0 C2 A:MPD408 4.4 38.8 1.0 O A:HOH666 4.5 27.6 1.0 NE A:ARG47 4.5 13.8 1.0 CG2 B:VAL40 4.6 14.9 1.0 O A:ALA88 4.6 17.6 1.0 C B:ASP36 4.6 16.1 1.0 CB A:ALA43 4.7 16.1 1.0 CG B:ASP36 4.7 22.6 1.0 C A:ALA88 4.8 18.2 1.0 OD2 B:ASP36 4.8 31.3 1.0 CB A:ALA91 4.9 18.1 1.0 CA B:ASP36 4.9 17.6 1.0 N A:ALA88 4.9 16.5 1.0 O B:HOH732 5.0 35.9 1.0

Chlorine binding site 2 out of 2 in the Xenobiotic Reductase A From P. Putida in Complex with Ethyl (Z)-2- (Hydroxyimino)-3-Oxopentanoate


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Xenobiotic Reductase A From P. Putida in Complex with Ethyl (Z)-2- (Hydroxyimino)-3-Oxopentanoate within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:26.1 occ:1.00 O B:HOH687 2.9 24.4 1.0 O B:HOH689 3.1 25.3 1.0 ND2 B:ASN17 3.1 15.8 1.0 O B:HOH665 3.1 37.6 1.0 CD1 B:PHE5 3.9 18.1 1.0 CG B:ARG16 3.9 17.9 1.0 CD B:ARG16 4.1 18.8 1.0 CG B:ASN17 4.1 16.8 1.0 O B:ARG16 4.1 18.5 1.0 CB B:ASN17 4.2 13.6 1.0 CE1 B:PHE5 4.2 16.9 1.0 O B:HOH770 4.3 43.5 1.0 O B:GLY49 4.3 14.4 1.0 CB B:ARG16 4.5 17.2 1.0 O B:HOH844 4.5 35.3 1.0 NE B:ARG16 4.6 19.2 1.0 CG2 B:THR350 4.6 16.1 1.0 C B:ARG16 4.6 18.5 1.0 OG1 B:THR350 4.9 21.3 1.0 CA B:THR350 4.9 17.0 1.0

W.B.Breukelaar, N.Polidori, A.Singh, B.Daniel, S.M.Glueck, K.Gruber, W.Kroutil. Mechanistic Insights Into the Ene-Reductase-Catalyzed Promiscuous Reduction of Oximes to Amines Acs Catalysis 2023.
ISSN: ESSN 2155-5435
DOI: 10.1021/ACSCATAL.2C06137