Fluorine in PDB 7t61: P. Aeruginosa Lpxa in Complex with Ligand L15

All present enzymatic activity of P. Aeruginosa Lpxa in Complex with Ligand L15:
2.3.1.129;

The structure of P. Aeruginosa Lpxa in Complex with Ligand L15, PDB code: 7t61 was solved by M.Sacco, Y.Chen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.87 / 2.10
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	79.48, 82.29, 220.73, 90, 90, 90
R / Rfree (%)	18.8 / 21.4

Pages:

>>> Page 1 <<< Page 2, Binding sites: 11 - 18;

Binding sites:

The binding sites of Fluorine atom in the P. Aeruginosa Lpxa in Complex with Ligand L15 (pdb code 7t61). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 18 binding sites of Fluorine where determined in the P. Aeruginosa Lpxa in Complex with Ligand L15, PDB code: 7t61:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7; 8; 9; 10;

Fluorine binding site 1 out of 18 in the P. Aeruginosa Lpxa in Complex with Ligand L15


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of P. Aeruginosa Lpxa in Complex with Ligand L15 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:41.3 occ:1.00 F09 B:FCU601 0.0 41.3 1.0 C08 B:FCU601 1.4 40.7 1.0 F10 B:FCU601 2.2 38.2 1.0 F11 B:FCU601 2.3 38.9 1.0 C07 B:FCU601 2.3 39.8 1.0 C06 B:FCU601 2.7 39.6 1.0 CG A:ASN133 3.1 21.9 1.0 CD2 B:HIS118 3.2 24.4 1.0 OD1 A:ASN133 3.3 19.4 1.0 ND2 A:ASN133 3.3 23.3 1.0 CB A:ASN133 3.5 22.6 1.0 C12 B:FCU601 3.6 37.2 1.0 CB B:ALA136 3.8 22.4 1.0 NE2 B:HIS118 3.8 23.6 1.0 CG B:HIS118 4.1 22.3 1.0 C05 B:FCU601 4.1 38.9 1.0 O B:HOH724 4.4 27.7 1.0 O A:HOH860 4.5 36.3 1.0 CA B:ALA138 4.5 25.5 1.0 CB B:HIS118 4.6 22.3 1.0 O B:LEU137 4.7 21.7 1.0 C03 B:FCU601 4.7 40.9 1.0 CG1 A:VAL132 4.7 24.2 1.0 CA A:ASN133 4.8 22.1 1.0 CA B:ALA136 4.8 22.4 1.0 O A:HOH848 4.8 28.0 1.0 N B:ALA138 4.8 23.7 1.0 C B:LEU137 4.8 22.6 1.0 CE1 B:HIS118 4.9 25.2 1.0 N A:ASN133 4.9 22.5 1.0 C04 B:FCU601 4.9 38.6 1.0 C B:ALA136 4.9 21.5 1.0

Fluorine binding site 2 out of 18 in the P. Aeruginosa Lpxa in Complex with Ligand L15


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of P. Aeruginosa Lpxa in Complex with Ligand L15 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:38.2 occ:1.00 F10 B:FCU601 0.0 38.2 1.0 C08 B:FCU601 1.4 40.7 1.0 F11 B:FCU601 2.2 38.9 1.0 F09 B:FCU601 2.2 41.3 1.0 C07 B:FCU601 2.3 39.8 1.0 C12 B:FCU601 2.7 37.2 1.0 CB B:ALA136 3.6 22.4 1.0 C06 B:FCU601 3.6 39.6 1.0 CA A:GLY151 3.9 25.0 1.0 CB A:ASN133 3.9 22.6 1.0 C03 B:FCU601 4.0 40.9 1.0 SD A:MET169 4.0 38.6 0.5 CE1 A:TYR152 4.2 23.1 1.0 CG1 A:VAL132 4.2 24.2 1.0 CD1 A:TYR152 4.3 23.2 1.0 CG A:ASN133 4.3 21.9 1.0 OD1 A:ASN133 4.5 19.4 1.0 C05 B:FCU601 4.7 38.9 1.0 O A:ASN133 4.7 21.3 1.0 N A:GLY151 4.7 23.4 1.0 C A:GLY151 4.8 25.6 1.0 CA B:ALA136 4.8 22.4 1.0 CE A:MET169 4.8 42.4 0.5 C04 B:FCU601 4.9 38.6 1.0 C02 B:FCU601 4.9 40.2 1.0 CA A:ASN133 4.9 22.1 1.0 N A:ASN133 5.0 22.5 1.0 ND2 A:ASN133 5.0 23.3 1.0 C B:ALA136 5.0 21.5 1.0

Fluorine binding site 3 out of 18 in the P. Aeruginosa Lpxa in Complex with Ligand L15


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of P. Aeruginosa Lpxa in Complex with Ligand L15 within 5.0Å range: probe atom residue distance (Å) B Occ B:F601 b:38.9 occ:1.00 F11 B:FCU601 0.0 38.9 1.0 C08 B:FCU601 1.4 40.7 1.0 F10 B:FCU601 2.2 38.2 1.0 F09 B:FCU601 2.3 41.3 1.0 C07 B:FCU601 2.5 39.8 1.0 N B:ALA138 3.2 23.7 1.0 C12 B:FCU601 3.2 37.2 1.0 CB B:ALA136 3.2 22.4 1.0 CA B:ALA138 3.3 25.5 1.0 C06 B:FCU601 3.4 39.6 1.0 C B:ALA136 3.4 21.5 1.0 C B:LEU137 3.4 22.6 1.0 O B:ALA136 3.6 21.6 1.0 N B:LEU137 3.6 22.3 1.0 CB B:ALA138 3.8 28.2 1.0 O B:LEU137 3.9 21.7 1.0 CA B:ALA136 3.9 22.4 1.0 CA B:LEU137 4.0 20.6 1.0 CD2 B:HIS118 4.1 24.4 1.0 O B:VAL155 4.2 22.0 1.0 C03 B:FCU601 4.4 40.9 1.0 C05 B:FCU601 4.6 38.9 1.0 C B:ALA138 4.7 27.9 1.0 SD A:MET169 4.8 38.6 0.5 NE2 B:HIS118 4.9 23.6 1.0

Fluorine binding site 4 out of 18 in the P. Aeruginosa Lpxa in Complex with Ligand L15


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of P. Aeruginosa Lpxa in Complex with Ligand L15 within 5.0Å range: probe atom residue distance (Å) B Occ C:F601 b:45.8 occ:1.00 F09 C:FCU601 0.0 45.8 1.0 C08 C:FCU601 1.4 48.9 1.0 F11 C:FCU601 2.2 48.0 1.0 F10 C:FCU601 2.2 55.8 1.0 C07 C:FCU601 2.3 52.6 1.0 C12 C:FCU601 2.6 54.9 1.0 C06 C:FCU601 3.6 53.6 1.0 CA C:GLY151 3.7 23.1 1.0 CB A:ALA136 3.9 22.4 1.0 C03 C:FCU601 4.0 60.4 1.0 CD1 C:TYR152 4.2 26.4 1.0 CB C:ASN133 4.2 26.2 1.0 CE1 C:TYR152 4.2 25.1 1.0 CG1 C:VAL132 4.2 25.5 1.0 N C:GLY151 4.5 25.0 1.0 CG C:ASN133 4.6 29.7 1.0 C C:GLY151 4.6 21.6 1.0 O C:ASN133 4.6 20.0 1.0 CE C:MET169 4.7 61.5 1.0 C05 C:FCU601 4.7 54.0 1.0 C04 C:FCU601 4.8 55.7 1.0 OD1 C:ASN133 4.8 28.3 1.0 SD C:MET169 4.8 53.5 1.0 C02 C:FCU601 4.8 57.3 1.0 CG C:MET169 4.9 46.6 1.0 N C:ASN133 5.0 23.7 1.0 O01 C:FCU601 5.0 47.4 1.0

Fluorine binding site 5 out of 18 in the P. Aeruginosa Lpxa in Complex with Ligand L15


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of P. Aeruginosa Lpxa in Complex with Ligand L15 within 5.0Å range: probe atom residue distance (Å) B Occ C:F601 b:55.8 occ:1.00 F10 C:FCU601 0.0 55.8 1.0 C08 C:FCU601 1.4 48.9 1.0 F11 C:FCU601 2.2 48.0 1.0 F09 C:FCU601 2.2 45.8 1.0 C07 C:FCU601 2.3 52.6 1.0 C12 C:FCU601 3.1 54.9 1.0 CA A:ALA138 3.2 25.8 1.0 C06 C:FCU601 3.2 53.6 1.0 N A:ALA138 3.3 23.2 1.0 CB A:ALA136 3.4 22.4 1.0 CB A:ALA138 3.6 25.5 1.0 O A:ALA136 3.6 21.4 1.0 C A:ALA136 3.6 21.9 1.0 C A:LEU137 3.7 23.6 1.0 N A:LEU137 4.0 23.3 1.0 CA A:ALA136 4.1 24.6 1.0 O A:LEU137 4.2 22.6 1.0 CD2 A:HIS118 4.2 26.5 1.0 O A:VAL155 4.3 23.7 1.0 C03 C:FCU601 4.3 60.4 1.0 CA A:LEU137 4.3 24.8 1.0 C05 C:FCU601 4.4 54.0 1.0 CE C:MET169 4.5 61.5 1.0 C A:ALA138 4.6 26.7 1.0 C04 C:FCU601 4.9 55.7 1.0

Fluorine binding site 6 out of 18 in the P. Aeruginosa Lpxa in Complex with Ligand L15


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of P. Aeruginosa Lpxa in Complex with Ligand L15 within 5.0Å range: probe atom residue distance (Å) B Occ C:F601 b:48.0 occ:1.00 F11 C:FCU601 0.0 48.0 1.0 C08 C:FCU601 1.4 48.9 1.0 F09 C:FCU601 2.2 45.8 1.0 F10 C:FCU601 2.2 55.8 1.0 C07 C:FCU601 2.4 52.6 1.0 C06 C:FCU601 2.8 53.6 1.0 CG C:ASN133 3.2 29.7 1.0 CD2 A:HIS118 3.3 26.5 1.0 ND2 C:ASN133 3.4 28.6 1.0 OD1 C:ASN133 3.5 28.3 1.0 CB C:ASN133 3.5 26.2 1.0 C12 C:FCU601 3.6 54.9 1.0 CB A:ALA136 3.9 22.4 1.0 NE2 A:HIS118 4.0 27.5 1.0 CG A:HIS118 4.0 28.4 1.0 C05 C:FCU601 4.2 54.0 1.0 CB A:HIS118 4.6 26.4 1.0 CA A:ALA138 4.6 25.8 1.0 O A:HOH808 4.6 26.7 1.0 CG1 C:VAL132 4.7 25.5 1.0 C03 C:FCU601 4.7 60.4 1.0 CA C:ASN133 4.8 22.2 1.0 CA A:ALA136 4.8 24.6 1.0 O C:HOH720 4.8 31.0 1.0 N C:ASN133 4.9 23.7 1.0 CE1 A:HIS118 4.9 31.6 1.0 O C:HOH701 4.9 27.9 1.0 ND1 A:HIS118 4.9 26.6 1.0 N A:ALA138 4.9 23.2 1.0 C04 C:FCU601 5.0 55.7 1.0 C A:ALA136 5.0 21.9 1.0

Fluorine binding site 7 out of 18 in the P. Aeruginosa Lpxa in Complex with Ligand L15


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of P. Aeruginosa Lpxa in Complex with Ligand L15 within 5.0Å range: probe atom residue distance (Å) B Occ C:F602 b:46.8 occ:1.00 F09 C:FCU602 0.0 46.8 1.0 C08 C:FCU602 1.4 40.5 1.0 F11 C:FCU602 2.2 43.0 1.0 F10 C:FCU602 2.2 42.9 1.0 C07 C:FCU602 2.4 36.2 1.0 C12 C:FCU602 2.7 37.7 1.0 CB C:ALA136 3.5 26.6 1.0 C06 C:FCU602 3.6 39.0 1.0 CA B:GLY151 4.0 23.8 1.0 C03 C:FCU602 4.1 42.1 1.0 SD B:MET169 4.1 44.6 1.0 CB B:ASN133 4.1 24.1 1.0 CD1 B:TYR152 4.1 23.3 1.0 CE1 B:TYR152 4.2 23.3 1.0 CG1 B:VAL132 4.4 26.8 1.0 CG B:ASN133 4.5 25.1 1.0 C05 C:FCU602 4.7 41.6 1.0 O B:ASN133 4.7 24.2 1.0 CA C:ALA136 4.7 25.2 1.0 OD1 B:ASN133 4.7 26.9 1.0 C B:GLY151 4.8 24.9 1.0 O C:ALA136 4.8 27.4 1.0 N B:GLY151 4.8 24.1 1.0 C04 C:FCU602 4.9 44.4 1.0 C C:ALA136 4.9 27.1 1.0 ND2 B:ASN133 5.0 27.2 1.0 C02 C:FCU602 5.0 42.4 1.0

Fluorine binding site 8 out of 18 in the P. Aeruginosa Lpxa in Complex with Ligand L15


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 8 of P. Aeruginosa Lpxa in Complex with Ligand L15 within 5.0Å range: probe atom residue distance (Å) B Occ C:F602 b:42.9 occ:1.00 F10 C:FCU602 0.0 42.9 1.0 C08 C:FCU602 1.4 40.5 1.0 F09 C:FCU602 2.2 46.8 1.0 F11 C:FCU602 2.3 43.0 1.0 C07 C:FCU602 2.4 36.2 1.0 C12 C:FCU602 3.1 37.7 1.0 C06 C:FCU602 3.3 39.0 1.0 N C:ALA138 3.3 28.7 1.0 CB C:ALA136 3.3 26.6 1.0 CA C:ALA138 3.3 29.9 1.0 C C:ALA136 3.4 27.1 1.0 O C:ALA136 3.5 27.4 1.0 C C:LEU137 3.5 27.5 1.0 CB C:ALA138 3.7 34.7 1.0 N C:LEU137 3.8 26.4 1.0 O C:LEU137 3.8 32.1 1.0 CA C:ALA136 3.9 25.2 1.0 CD2 C:HIS118 4.1 29.9 1.0 CA C:LEU137 4.1 28.4 1.0 O C:VAL155 4.3 24.6 1.0 C03 C:FCU602 4.3 42.1 1.0 C05 C:FCU602 4.5 41.6 1.0 C C:ALA138 4.7 33.0 1.0 SD B:MET169 4.8 44.6 1.0 NE2 C:HIS118 4.8 31.1 1.0 C04 C:FCU602 4.9 44.4 1.0

Fluorine binding site 9 out of 18 in the P. Aeruginosa Lpxa in Complex with Ligand L15


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 9 of P. Aeruginosa Lpxa in Complex with Ligand L15 within 5.0Å range: probe atom residue distance (Å) B Occ C:F602 b:43.0 occ:1.00 F11 C:FCU602 0.0 43.0 1.0 C08 C:FCU602 1.3 40.5 1.0 F09 C:FCU602 2.2 46.8 1.0 F10 C:FCU602 2.3 42.9 1.0 C07 C:FCU602 2.3 36.2 1.0 C06 C:FCU602 2.7 39.0 1.0 CG B:ASN133 3.2 25.1 1.0 CD2 C:HIS118 3.2 29.9 1.0 ND2 B:ASN133 3.2 27.2 1.0 OD1 B:ASN133 3.4 26.9 1.0 C12 C:FCU602 3.5 37.7 1.0 CB B:ASN133 3.5 24.1 1.0 CB C:ALA136 3.9 26.6 1.0 NE2 C:HIS118 3.9 31.1 1.0 CG C:HIS118 4.0 27.7 1.0 C05 C:FCU602 4.1 41.6 1.0 O C:HOH716 4.4 28.5 1.0 CB C:HIS118 4.5 28.2 1.0 O B:HOH743 4.6 34.3 1.0 CA C:ALA138 4.6 29.9 1.0 C03 C:FCU602 4.6 42.1 1.0 CG1 B:VAL132 4.7 26.8 1.0 O C:LEU137 4.8 32.1 1.0 CA C:ALA136 4.8 25.2 1.0 CE1 C:HIS118 4.8 31.8 1.0 CA B:ASN133 4.8 21.5 1.0 C04 C:FCU602 4.9 44.4 1.0 ND1 C:HIS118 4.9 29.8 1.0 O B:HOH718 4.9 35.5 1.0 N B:ASN133 4.9 22.9 1.0 C C:ALA136 5.0 27.1 1.0 N C:ALA138 5.0 28.7 1.0 C C:LEU137 5.0 27.5 1.0

Fluorine binding site 10 out of 18 in the P. Aeruginosa Lpxa in Complex with Ligand L15


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 10 of P. Aeruginosa Lpxa in Complex with Ligand L15 within 5.0Å range: probe atom residue distance (Å) B Occ D:F301 b:54.5 occ:1.00 F09 D:FCU301 0.0 54.5 1.0 C08 D:FCU301 1.4 50.6 1.0 F11 D:FCU301 2.2 46.6 1.0 F10 D:FCU301 2.3 53.3 1.0 C07 D:FCU301 2.3 55.0 1.0 C12 D:FCU301 3.1 57.1 1.0 C06 D:FCU301 3.1 56.9 1.0 CA D:ALA138 3.2 27.4 1.0 N D:ALA138 3.3 25.7 1.0 CB D:ALA136 3.4 21.7 1.0 C D:LEU137 3.6 26.5 1.0 CB D:ALA138 3.6 30.5 1.0 C D:ALA136 3.7 24.1 1.0 O D:ALA136 3.8 27.6 1.0 O D:LEU137 3.9 30.2 1.0 CD2 D:HIS118 3.9 28.9 1.0 N D:LEU137 4.0 23.7 1.0 CA D:ALA136 4.0 21.7 1.0 C03 D:FCU301 4.3 65.2 1.0 CA D:LEU137 4.4 25.4 1.0 C05 D:FCU301 4.4 61.1 1.0 C D:ALA138 4.5 28.0 1.0 NE2 D:HIS118 4.7 31.3 1.0 O D:VAL155 4.7 22.1 1.0 O D:ALA138 4.8 27.2 1.0 C04 D:FCU301 4.8 64.2 1.0 CG D:HIS118 4.9 30.8 1.0 O D:HOH417 5.0 30.2 1.0

M.D.Sacco, K.Defrees, X.Zhang, W.Lawless, E.Nwanochie, A.Balsizer, S.E.Darch, A.R.Renslo, Y.Chen. Structure-Based Ligand Design Targeting Pseudomonas Aeruginosa Lpxa in Lipid A Biosynthesis. Acs Infect Dis. V. 8 1231 2022.
ISSN: ESSN 2373-8227
PubMed: 35653508
DOI: 10.1021/ACSINFECDIS.1C00650