Fluorine in PDB 5drr: Crystal Structure of the Pseudomonas Aeruginosa Lpxc/Lpc-058 Complex

The structure of Crystal Structure of the Pseudomonas Aeruginosa Lpxc/Lpc-058 Complex, PDB code: 5drr was solved by C.-J.Lee, J.Najeeb, P.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	28.32 / 1.59
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	52.830, 73.900, 88.170, 90.00, 90.00, 90.00
R / Rfree (%)	17.9 / 21

The structure of Crystal Structure of the Pseudomonas Aeruginosa Lpxc/Lpc-058 Complex also contains other interesting chemical elements:

Zinc

(Zn)

2 atoms

The binding sites of Fluorine atom in the Crystal Structure of the Pseudomonas Aeruginosa Lpxc/Lpc-058 Complex (pdb code 5drr). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Crystal Structure of the Pseudomonas Aeruginosa Lpxc/Lpc-058 Complex, PDB code: 5drr:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the Pseudomonas Aeruginosa Lpxc/Lpc-058 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Pseudomonas Aeruginosa Lpxc/Lpc-058 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:21.7 occ:0.98 F29 A:5EN303 0.0 21.7 1.0 C28 A:5EN303 1.3 22.6 1.0 F30 A:5EN303 2.2 21.9 1.0 C26 A:5EN303 2.3 17.3 1.0 O27 A:5EN303 2.7 17.7 1.0 C31 A:5EN303 2.8 19.7 1.0 NZ A:LYS238 2.9 16.3 1.0 O A:HOH539 3.2 18.7 1.0 O A:HOH545 3.3 25.0 1.0 O A:HOH594 3.4 41.0 1.0 O A:HOH597 3.4 31.5 1.0 C05 A:5EN303 3.6 16.1 1.0 CD A:LYS238 3.7 16.8 1.0 O A:HOH634 3.8 47.3 1.0 CE A:LYS238 3.9 16.4 1.0 OD2 A:ASP241 4.0 17.0 1.0 C02 A:5EN303 4.0 16.1 1.0 O A:HOH627 4.5 31.7 1.0 O01 A:5EN303 4.5 16.9 1.0 O A:HOH493 4.6 47.8 1.0 N06 A:5EN303 4.7 17.2 1.0 N03 A:5EN303 4.7 16.4 1.0 CZ A:PHE191 4.8 20.0 1.0 O A:HOH426 4.9 35.5 1.0 NE2 A:HIS264 5.0 17.9 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the Pseudomonas Aeruginosa Lpxc/Lpc-058 Complex


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Pseudomonas Aeruginosa Lpxc/Lpc-058 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:F303 b:21.9 occ:0.98 F30 A:5EN303 0.0 21.9 1.0 C28 A:5EN303 1.3 22.6 1.0 F29 A:5EN303 2.2 21.7 1.0 C26 A:5EN303 2.3 17.3 1.0 C05 A:5EN303 2.7 16.1 1.0 O27 A:5EN303 2.7 17.7 1.0 O A:HOH493 3.1 47.8 1.0 C02 A:5EN303 3.1 16.1 1.0 NE2 A:HIS264 3.2 17.9 1.0 O A:HOH627 3.3 31.7 1.0 N03 A:5EN303 3.3 16.4 1.0 CD2 A:HIS264 3.6 18.6 1.0 O A:HOH539 3.6 18.7 1.0 C31 A:5EN303 3.6 19.7 1.0 O A:HOH594 3.7 41.0 1.0 O A:HOH597 3.8 31.5 1.0 OD2 A:ASP241 4.0 17.0 1.0 O A:MET62 4.0 30.8 1.0 N06 A:5EN303 4.0 17.2 1.0 O01 A:5EN303 4.1 16.9 1.0 CE1 A:HIS264 4.1 17.7 1.0 O04 A:5EN303 4.3 16.2 1.0 NZ A:LYS238 4.4 16.3 1.0 O08 A:5EN303 4.5 21.9 1.0 CG A:HIS264 4.6 17.5 1.0 C07 A:5EN303 4.8 17.3 1.0 ND1 A:HIS264 4.9 17.6 1.0

C.J.Lee, X.Liang, Q.Wu, J.Najeeb, J.Zhao, R.Gopalaswamy, M.Titecat, F.Sebbane, N.Lemaitre, E.J.Toone, P.Zhou. Drug Design From the Cryptic Inhibitor Envelope. Nat Commun V. 7 10638 2016.
ISSN: ESSN 2041-1723
PubMed: 26912110
DOI: 10.1038/NCOMMS10638