Chlorine in PDB 8cov: Pa.Fabf-C164Q in Complex with 6-Chloro-2-Methyl-1H-Indole-5-Carboxylic Acid

All present enzymatic activity of Pa.Fabf-C164Q in Complex with 6-Chloro-2-Methyl-1H-Indole-5-Carboxylic Acid:
2.3.1.179;

The structure of Pa.Fabf-C164Q in Complex with 6-Chloro-2-Methyl-1H-Indole-5-Carboxylic Acid, PDB code: 8cov was solved by C.Georgiou, R.Brenk, L.O.Espeland, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	51.22 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	71.392, 65.344, 84.223, 90, 102.32, 90
R / Rfree (%)	16.8 / 19.5

The binding sites of Chlorine atom in the Pa.Fabf-C164Q in Complex with 6-Chloro-2-Methyl-1H-Indole-5-Carboxylic Acid (pdb code 8cov). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Pa.Fabf-C164Q in Complex with 6-Chloro-2-Methyl-1H-Indole-5-Carboxylic Acid, PDB code: 8cov:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Pa.Fabf-C164Q in Complex with 6-Chloro-2-Methyl-1H-Indole-5-Carboxylic 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 6-Chloro-2-Methyl-1H-Indole-5-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl502 b:42.6 occ:1.00 CL1 A:VBR502 0.0 42.6 1.0 C8 A:VBR502 1.7 44.5 1.0 C9 A:VBR502 2.7 44.1 1.0 C6 A:VBR502 2.7 42.9 1.0 C7 A:VBR502 3.1 50.2 1.0 O2 A:VBR502 3.2 49.0 1.0 O A:THR271 3.5 33.8 1.0 O A:HOH650 3.6 23.8 1.0 C A:GLY399 3.7 24.1 1.0 CA A:GLY399 3.8 23.9 1.0 CD1 A:PHE400 3.8 29.7 1.0 O1 A:VBR502 3.9 52.0 1.0 N A:PHE400 3.9 24.0 1.0 C10 A:VBR502 4.0 40.8 1.0 C5 A:VBR502 4.0 43.0 1.0 CE1 A:PHE400 4.1 29.2 1.0 O A:PHE398 4.1 23.9 1.0 N A:GLY399 4.1 20.9 1.0 O A:GLY399 4.1 19.9 1.0 C A:PHE398 4.2 22.9 1.0 C4 A:VBR502 4.5 38.0 1.0 OE1 A:GLN164 4.6 24.1 1.0 NE2 A:GLN164 4.6 28.7 1.0 CD A:GLN164 4.7 27.8 1.0 CA A:PHE400 4.7 24.9 1.0 C A:THR271 4.7 27.4 1.0 O A:HOH695 4.8 40.4 1.0 O A:HOH733 4.9 29.1 1.0 NE2 A:HIS304 5.0 30.8 1.0 CG A:PHE400 5.0 27.6 1.0

Chlorine binding site 2 out of 3 in the Pa.Fabf-C164Q in Complex with 6-Chloro-2-Methyl-1H-Indole-5-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Pa.Fabf-C164Q in Complex with 6-Chloro-2-Methyl-1H-Indole-5-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl513 b:70.2 occ:1.00 CL1 A:VBR513 0.0 70.2 1.0 C8 A:VBR513 1.7 45.7 1.0 C9 A:VBR513 2.7 39.7 1.0 C6 A:VBR513 2.7 44.7 1.0 O2 A:VBR513 3.0 61.4 1.0 C7 A:VBR513 3.1 53.7 1.0 OD1 B:ASN177 3.2 35.6 1.0 CE A:MET173 3.2 45.2 1.0 CG A:MET173 3.9 31.1 1.0 CB A:ARG176 3.9 23.0 1.0 C10 A:VBR513 4.0 40.6 1.0 CG A:ARG176 4.0 23.6 1.0 C5 A:VBR513 4.0 42.3 1.0 SD A:MET173 4.2 42.5 1.0 O1 A:VBR513 4.2 53.7 1.0 CB A:MET173 4.3 25.1 1.0 CA A:MET173 4.4 20.8 1.0 CG B:ASN177 4.4 24.4 1.0 C4 A:VBR513 4.5 38.7 1.0 O A:MET173 4.8 19.5 1.0

Chlorine binding site 3 out of 3 in the Pa.Fabf-C164Q in Complex with 6-Chloro-2-Methyl-1H-Indole-5-Carboxylic Acid


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Pa.Fabf-C164Q in Complex with 6-Chloro-2-Methyl-1H-Indole-5-Carboxylic Acid within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl504 b:46.3 occ:1.00 CL1 B:VBR504 0.0 46.3 1.0 C8 B:VBR504 1.7 47.5 1.0 C9 B:VBR504 2.7 44.7 1.0 C6 B:VBR504 2.7 47.4 1.0 C7 B:VBR504 3.1 49.2 1.0 O2 B:VBR504 3.3 46.8 1.0 O B:THR271 3.5 37.7 1.0 O B:HOH715 3.5 26.8 1.0 CD1 B:PHE400 3.6 28.7 1.0 C B:GLY399 3.7 23.8 1.0 O1 B:VBR504 3.7 46.7 1.0 CE1 B:PHE400 3.8 28.8 1.0 N B:PHE400 3.9 23.7 1.0 CA B:GLY399 3.9 23.9 1.0 C10 B:VBR504 4.0 41.6 1.0 C5 B:VBR504 4.0 46.0 1.0 O B:GLY399 4.1 21.6 1.0 O B:PHE398 4.2 29.4 1.0 N B:GLY399 4.2 22.9 1.0 C B:PHE398 4.4 26.3 1.0 C4 B:VBR504 4.5 45.4 1.0 CA B:PHE400 4.6 24.2 1.0 NE2 B:GLN164 4.6 30.4 1.0 C B:THR271 4.6 33.9 1.0 O B:HOH768 4.7 43.5 1.0 OE1 B:GLN164 4.7 23.1 1.0 O B:HOH757 4.7 30.8 1.0 CD B:GLN164 4.8 26.6 1.0 CG B:PHE400 4.8 24.9 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