Chlorine in PDB 8a8i: Xenobiotic Reductase A From Pseudomonas Putida in Complex with Ethyl (Z)-2-(Hydroxyimino)-3-Oxobutanoate

The structure of Xenobiotic Reductase A From Pseudomonas Putida in Complex with Ethyl (Z)-2-(Hydroxyimino)-3-Oxobutanoate, PDB code: 8a8i 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)	44.67 / 1.88
Space group	P 21 21 2
Cell size a, b, c (Å), α, β, γ (°)	83.149, 158.863, 49.672, 90, 90, 90
R / Rfree (%)	18.4 / 23.7

The binding sites of Chlorine atom in the Xenobiotic Reductase A From Pseudomonas Putida in Complex with Ethyl (Z)-2-(Hydroxyimino)-3-Oxobutanoate (pdb code 8a8i). 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 Xenobiotic Reductase A From Pseudomonas Putida in Complex with Ethyl (Z)-2-(Hydroxyimino)-3-Oxobutanoate, PDB code: 8a8i:

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


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 Pseudomonas Putida in Complex with Ethyl (Z)-2-(Hydroxyimino)-3-Oxobutanoate within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl404 b:34.7 occ:1.00 O D:HOH613 4.0 28.4 1.0 NH2 D:ARG65 4.0 20.9 1.0 CZ2 D:TRP74 4.1 21.4 1.0 CB D:ASP31 4.1 16.0 1.0 OD1 D:ASP31 4.2 36.0 1.0 CA D:ASP31 4.3 24.4 1.0 NH1 D:ARG65 4.4 16.6 1.0 CZ D:ARG65 4.4 23.7 1.0 CG D:ASP31 4.5 27.9 1.0 O D:HOH716 4.6 37.6 1.0 CH2 D:TRP74 4.7 16.5 1.0 O D:ASP31 4.7 22.1 1.0 C D:ASP31 4.7 20.5 1.0 CB D:PRO62 4.8 22.1 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