Magnesium in PDB 8cng: Pa.Fabf-C164Q in Complex with ~{N}-Cyclopentyl-3-Methyl-1~{H}- Pyrazole-5-Carboxamide

All present enzymatic activity of Pa.Fabf-C164Q in Complex with ~{N}-Cyclopentyl-3-Methyl-1~{H}- Pyrazole-5-Carboxamide:
2.3.1.179;

The structure of Pa.Fabf-C164Q in Complex with ~{N}-Cyclopentyl-3-Methyl-1~{H}- Pyrazole-5-Carboxamide, PDB code: 8cng 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)	29.67 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	65.737, 83.898, 137.445, 90, 90, 90
R / Rfree (%)	18.8 / 23.1

The binding sites of Magnesium atom in the Pa.Fabf-C164Q in Complex with ~{N}-Cyclopentyl-3-Methyl-1~{H}- Pyrazole-5-Carboxamide (pdb code 8cng). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total only one binding site of Magnesium was determined in the Pa.Fabf-C164Q in Complex with ~{N}-Cyclopentyl-3-Methyl-1~{H}- Pyrazole-5-Carboxamide, PDB code: 8cng:

Magnesium binding site 1 out of 1 in the Pa.Fabf-C164Q in Complex with ~{N}-Cyclopentyl-3-Methyl-1~{H}- Pyrazole-5-Carboxamide


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Pa.Fabf-C164Q in Complex with ~{N}-Cyclopentyl-3-Methyl-1~{H}- Pyrazole-5-Carboxamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg603 b:30.9 occ:1.00 OG A:SER33 2.6 20.2 1.0 O A:SER337 2.6 12.3 1.0 O A:HOH795 2.9 22.5 1.0 O A:THR217 2.9 13.0 1.0 CB A:SER33 3.2 19.8 1.0 C A:THR217 3.7 15.0 1.0 CG1 A:ILE35 3.7 13.7 1.0 C A:SER337 3.7 12.9 1.0 CD1 A:ILE367 3.9 18.6 1.0 ND2 A:ASN368 3.9 11.5 1.0 CA A:THR217 3.9 15.9 1.0 CA A:SER33 4.0 21.1 1.0 CA A:MET338 4.0 13.8 1.0 O A:MET338 4.1 16.4 1.0 CB A:ILE35 4.3 14.4 1.0 N A:MET338 4.3 14.7 1.0 C A:MET338 4.4 15.2 1.0 CB A:SER220 4.5 13.8 1.0 O A:SER220 4.6 16.3 1.0 CB A:THR217 4.6 18.1 1.0 O A:PRO216 4.7 19.9 1.0 CG1 A:ILE367 4.7 17.6 1.0 N A:ARG218 4.8 15.1 1.0 N A:SER220 4.9 14.4 1.0 C A:SER33 4.9 19.1 1.0 N A:GLY34 4.9 17.3 1.0 CA A:SER337 5.0 12.4 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