Chlorine in PDB 9jwx: Nifs Soaked with(2R,3R)-3-Ethoxycarbonylaziridine-2-Carboxylic Acid

All present enzymatic activity of Nifs Soaked with(2R,3R)-3-Ethoxycarbonylaziridine-2-Carboxylic Acid:
2.8.1.7;

The structure of Nifs Soaked with(2R,3R)-3-Ethoxycarbonylaziridine-2-Carboxylic Acid, PDB code: 9jwx was solved by H.Otsuka, R.Nakamura, T.Fujishiro, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.11 / 2.80
Space group	P 41 21 2
Cell size a, b, c (Å), α, β, γ (°)	103.18, 103.18, 133.35, 90, 90, 90
R / Rfree (%)	20.3 / 24.3

The binding sites of Chlorine atom in the Nifs Soaked with(2R,3R)-3-Ethoxycarbonylaziridine-2-Carboxylic Acid (pdb code 9jwx). 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 Nifs Soaked with(2R,3R)-3-Ethoxycarbonylaziridine-2-Carboxylic Acid, PDB code: 9jwx:

Chlorine binding site 1 out of 1 in the Nifs Soaked with(2R,3R)-3-Ethoxycarbonylaziridine-2-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Nifs Soaked with(2R,3R)-3-Ethoxycarbonylaziridine-2-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:83.5 occ:1.00 O A:PRO226 3.4 75.5 1.0 CD1 A:LEU227 3.8 66.3 1.0 CA A:LEU227 4.1 69.8 1.0 C A:PRO226 4.4 74.6 1.0 CB A:LYS82 4.5 75.3 1.0 CD1 A:PHE86 4.6 101.6 1.0 N A:LEU227 4.7 73.7 1.0 CE1 A:PHE86 4.7 101.8 1.0 CE1 A:HIS229 4.7 81.4 1.0 O A:THR225 4.7 88.4 1.0 CB A:LEU227 4.8 67.2 1.0 CG A:LEU227 4.9 66.1 1.0 O A:LEU227 4.9 70.1 1.0 C A:LEU227 5.0 69.8 1.0 CG2 A:THR225 5.0 85.0 1.0

T.Fujishiro, H.Otsuka, R.Nakamura, T.Fujihara. Discovery of An Aziridine-Based Inhibitor That Targets Cysteine Desulfurase Type II Sufs Via High-Throughput X-Ray Crystallography Acs Med.Chem.Lett. 2025.
ISSN: ISSN 1948-5875
DOI: 10.1021/ACSMEDCHEMLETT.5C00168