Chlorine in PDB 8cn4: Pa.Fabf-C164Q in Complex with 5-Acetamido-2-Chlorobenzoic Acid

All present enzymatic activity of Pa.Fabf-C164Q in Complex with 5-Acetamido-2-Chlorobenzoic Acid:
2.3.1.179;

The structure of Pa.Fabf-C164Q in Complex with 5-Acetamido-2-Chlorobenzoic Acid, PDB code: 8cn4 was solved by C.Georgiou, R.Brenk, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	71.98 / 1.67
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.69, 84.24, 138.56, 90, 90, 90
R / Rfree (%)	16.3 / 19.6

The structure of Pa.Fabf-C164Q in Complex with 5-Acetamido-2-Chlorobenzoic Acid also contains other interesting chemical elements:

Magnesium

(Mg)

1 atom

The binding sites of Chlorine atom in the Pa.Fabf-C164Q in Complex with 5-Acetamido-2-Chlorobenzoic Acid (pdb code 8cn4). 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 Pa.Fabf-C164Q in Complex with 5-Acetamido-2-Chlorobenzoic Acid, PDB code: 8cn4:

Chlorine binding site 1 out of 1 in the Pa.Fabf-C164Q in Complex with 5-Acetamido-2-Chlorobenzoic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Pa.Fabf-C164Q in Complex with 5-Acetamido-2-Chlorobenzoic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:50.3 occ:1.00 CL1 B:V5R501 0.0 50.3 1.0 C5 B:V5R501 1.7 50.9 1.0 C6 B:V5R501 2.7 48.0 1.0 C4 B:V5R501 2.8 47.0 1.0 O2 B:V5R501 3.0 45.5 1.0 C9 B:V5R501 3.2 51.3 1.0 O B:HOH650 3.5 27.7 1.0 O B:THR271 3.5 32.5 1.0 CD1 B:PHE400 3.6 26.5 1.0 CE1 B:PHE400 3.8 27.7 1.0 C1 B:V5R501 4.0 45.1 1.0 C B:GLY399 4.0 24.2 1.0 C3 B:V5R501 4.0 42.8 1.0 N B:PHE400 4.1 23.1 1.0 O B:PHE398 4.2 34.4 1.0 CA B:GLY399 4.2 25.6 1.0 O3 B:V5R501 4.3 45.1 1.0 O B:GLY399 4.4 23.1 1.0 NE2 B:GLN164 4.5 28.5 1.0 C2 B:V5R501 4.6 39.3 1.0 C B:PHE398 4.6 29.7 1.0 N B:GLY399 4.6 24.5 1.0 OE1 B:GLN164 4.6 24.4 1.0 CD B:GLN164 4.6 26.6 1.0 C B:THR271 4.7 34.4 1.0 CA B:PHE400 4.7 25.1 1.0 CG B:PHE400 4.8 24.6 1.0 O B:HOH788 5.0 29.9 1.0

C.Georgiou, L.O.Espeland, H.Bukya, V.Yadrykhinsky, B.E.Haug, P.Mainkar, R.Brenk. New Starting Points For Antibiotics Targeting P. Aeruginosa Fabf Discovered By Crystallographic Fragment Screening Followed By Hit Expansion Chemrxiv 2023.
ISSN: ISSN 2573-2293
DOI: 10.26434/CHEMRXIV-2023-CWK25