Zinc in PDB 4fw5: Crystal Structure of the Lpxc in Complex with 4'-Bromo-N-[(2S,3R)-3- Hydroxy-1-(Hydroxyamino)-1-Oxobutan-2-Yl]Biphenyl-4-Carboxamide Inhibitor

The structure of Crystal Structure of the Lpxc in Complex with 4'-Bromo-N-[(2S,3R)-3- Hydroxy-1-(Hydroxyamino)-1-Oxobutan-2-Yl]Biphenyl-4-Carboxamide Inhibitor, PDB code: 4fw5 was solved by Y.N.Kang, J.A.Stuckey, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	29.14 / 1.99
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	35.698, 89.837, 169.573, 90.00, 90.03, 90.00
R / Rfree (%)	16.7 / 21

The structure of Crystal Structure of the Lpxc in Complex with 4'-Bromo-N-[(2S,3R)-3- Hydroxy-1-(Hydroxyamino)-1-Oxobutan-2-Yl]Biphenyl-4-Carboxamide Inhibitor also contains other interesting chemical elements:

Bromine

(Br)

4 atoms

The binding sites of Zinc atom in the Crystal Structure of the Lpxc in Complex with 4'-Bromo-N-[(2S,3R)-3- Hydroxy-1-(Hydroxyamino)-1-Oxobutan-2-Yl]Biphenyl-4-Carboxamide Inhibitor (pdb code 4fw5). This binding sites where shown within 5.0 Angstroms radius around Zinc atom.
In total 4 binding sites of Zinc where determined in the Crystal Structure of the Lpxc in Complex with 4'-Bromo-N-[(2S,3R)-3- Hydroxy-1-(Hydroxyamino)-1-Oxobutan-2-Yl]Biphenyl-4-Carboxamide Inhibitor, PDB code: 4fw5:
Jump to Zinc binding site number: 1; 2; 3; 4;

Zinc binding site 1 out of 4 in the Crystal Structure of the Lpxc in Complex with 4'-Bromo-N-[(2S,3R)-3- Hydroxy-1-(Hydroxyamino)-1-Oxobutan-2-Yl]Biphenyl-4-Carboxamide Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 1 of Crystal Structure of the Lpxc in Complex with 4'-Bromo-N-[(2S,3R)-3- Hydroxy-1-(Hydroxyamino)-1-Oxobutan-2-Yl]Biphenyl-4-Carboxamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Zn301 b:13.2 occ:1.00 NE2 A:HIS78 2.0 17.9 1.0 O2 A:L58302 2.0 17.4 1.0 OD1 A:ASP241 2.1 17.1 1.0 NE2 A:HIS237 2.1 12.9 1.0 O3 A:L58302 2.2 22.6 1.0 H13 A:L58302 2.5 23.1 0.0 CG A:ASP241 2.8 17.1 1.0 C15 A:L58302 2.8 22.8 1.0 OD2 A:ASP241 2.8 13.6 1.0 N2 A:L58302 2.9 22.5 1.0 CE1 A:HIS237 3.0 13.2 1.0 CD2 A:HIS78 3.0 17.7 1.0 CE1 A:HIS78 3.1 18.0 1.0 CD2 A:HIS237 3.1 12.9 1.0 H12 A:L58302 3.8 23.4 0.0 H14 A:L58302 3.9 19.7 0.0 OG1 A:THR190 4.0 14.2 1.0 ND1 A:HIS237 4.2 13.4 1.0 CG A:HIS78 4.2 16.2 1.0 CG A:HIS237 4.2 12.1 1.0 ND1 A:HIS78 4.2 18.7 1.0 CG A:GLU77 4.2 18.2 1.0 CB A:ASP241 4.2 10.3 1.0 C14 A:L58302 4.3 25.1 1.0 OE2 A:GLU77 4.3 20.1 1.0 CB A:THR190 4.3 15.3 1.0 H3 A:L58302 4.5 25.3 0.0 C17 A:L58302 4.7 19.7 1.0 CE1 A:HIS264 4.8 14.4 1.0 CD A:GLU77 4.8 23.8 1.0 CA A:ASP241 4.9 8.3 1.0 H16 A:L58302 4.9 19.7 0.0 H1 A:L58302 4.9 25.2 0.0 CA A:THR190 4.9 10.8 1.0 N1 A:L58302 4.9 25.3 1.0 NE2 A:HIS264 4.9 14.8 1.0 O A:HIS237 4.9 12.3 1.0 C16 A:L58302 4.9 25.4 1.0 O4 A:L58302 5.0 30.8 1.0

Zinc binding site 2 out of 4 in the Crystal Structure of the Lpxc in Complex with 4'-Bromo-N-[(2S,3R)-3- Hydroxy-1-(Hydroxyamino)-1-Oxobutan-2-Yl]Biphenyl-4-Carboxamide Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 2 of Crystal Structure of the Lpxc in Complex with 4'-Bromo-N-[(2S,3R)-3- Hydroxy-1-(Hydroxyamino)-1-Oxobutan-2-Yl]Biphenyl-4-Carboxamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Zn301 b:13.5 occ:1.00 OD1 B:ASP241 2.0 15.8 1.0 NE2 B:HIS78 2.0 15.6 1.0 O2 B:L58302 2.1 18.1 1.0 NE2 B:HIS237 2.1 12.1 1.0 O3 B:L58302 2.2 27.2 1.0 H13 B:L58302 2.4 27.3 0.0 CG B:ASP241 2.7 16.1 1.0 OD2 B:ASP241 2.7 12.3 1.0 C15 B:L58302 2.8 22.9 1.0 N2 B:L58302 2.9 24.9 1.0 CD2 B:HIS237 3.0 12.2 1.0 CE1 B:HIS78 3.0 16.3 1.0 CD2 B:HIS78 3.1 16.0 1.0 CE1 B:HIS237 3.1 11.7 1.0 H12 B:L58302 3.8 25.3 0.0 H14 B:L58302 3.8 21.8 0.0 OG1 B:THR190 4.0 14.2 1.0 CG B:HIS237 4.2 11.3 1.0 CB B:ASP241 4.2 11.4 1.0 ND1 B:HIS78 4.2 17.5 1.0 CG B:HIS78 4.2 15.5 1.0 ND1 B:HIS237 4.2 12.2 1.0 CB B:THR190 4.3 15.6 1.0 C14 B:L58302 4.3 23.4 1.0 OE2 B:GLU77 4.3 18.9 1.0 CG B:GLU77 4.3 21.3 1.0 H3 B:L58302 4.5 23.2 0.0 C17 B:L58302 4.7 21.7 1.0 O4 B:L58302 4.7 29.5 1.0 H17 B:L58302 4.7 29.5 0.0 CD B:GLU77 4.8 30.2 1.0 CA B:ASP241 4.8 9.9 1.0 C16 B:L58302 4.8 24.7 1.0 CE1 B:HIS264 4.8 15.6 1.0 O B:HIS237 4.9 13.0 1.0 H1 B:L58302 4.9 23.5 0.0 CA B:THR190 4.9 10.0 1.0 N1 B:L58302 4.9 23.2 1.0 H16 B:L58302 5.0 21.8 0.0

Zinc binding site 3 out of 4 in the Crystal Structure of the Lpxc in Complex with 4'-Bromo-N-[(2S,3R)-3- Hydroxy-1-(Hydroxyamino)-1-Oxobutan-2-Yl]Biphenyl-4-Carboxamide Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 3 of Crystal Structure of the Lpxc in Complex with 4'-Bromo-N-[(2S,3R)-3- Hydroxy-1-(Hydroxyamino)-1-Oxobutan-2-Yl]Biphenyl-4-Carboxamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Zn301 b:17.0 occ:1.00 OD1 C:ASP241 2.0 14.6 1.0 NE2 C:HIS78 2.0 20.6 1.0 NE2 C:HIS237 2.1 14.6 1.0 O3 C:L58302 2.1 23.5 1.0 O2 C:L58302 2.2 17.9 1.0 H13 C:L58302 2.2 23.5 0.0 CG C:ASP241 2.7 16.7 1.0 OD2 C:ASP241 2.7 17.2 1.0 C15 C:L58302 2.9 19.7 1.0 N2 C:L58302 3.0 22.0 1.0 CD2 C:HIS78 3.1 19.4 1.0 CE1 C:HIS78 3.1 21.1 1.0 CD2 C:HIS237 3.1 15.5 1.0 CE1 C:HIS237 3.1 14.1 1.0 H12 C:L58302 3.8 22.0 0.0 OG1 C:THR190 3.9 22.6 1.0 H14 C:L58302 4.0 26.8 0.0 H17 C:L58302 4.1 33.5 0.0 CB C:ASP241 4.2 14.5 1.0 CG C:HIS237 4.2 14.3 1.0 ND1 C:HIS237 4.2 14.8 1.0 CG C:HIS78 4.2 18.0 1.0 ND1 C:HIS78 4.2 21.0 1.0 CG C:GLU77 4.2 19.7 1.0 OE2 C:GLU77 4.2 19.8 1.0 CB C:THR190 4.2 21.2 1.0 C14 C:L58302 4.4 24.9 1.0 O4 C:L58302 4.7 33.5 1.0 H3 C:L58302 4.7 24.0 0.0 CD C:GLU77 4.8 30.6 1.0 CA C:ASP241 4.8 12.9 1.0 O C:HIS237 4.9 16.9 1.0 C17 C:L58302 4.9 26.8 1.0 CE1 C:HIS264 4.9 19.8 1.0 C16 C:L58302 4.9 27.8 1.0 CA C:THR190 4.9 16.0 1.0 N1 C:L58302 5.0 24.0 1.0 NE2 C:HIS264 5.0 20.8 1.0

Zinc binding site 4 out of 4 in the Crystal Structure of the Lpxc in Complex with 4'-Bromo-N-[(2S,3R)-3- Hydroxy-1-(Hydroxyamino)-1-Oxobutan-2-Yl]Biphenyl-4-Carboxamide Inhibitor


Mono view


Stereo pair view

A full contact list of Zinc with other atoms in the Zn binding site number 4 of Crystal Structure of the Lpxc in Complex with 4'-Bromo-N-[(2S,3R)-3- Hydroxy-1-(Hydroxyamino)-1-Oxobutan-2-Yl]Biphenyl-4-Carboxamide Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ D:Zn301 b:16.8 occ:1.00 OD1 D:ASP241 2.0 15.5 1.0 O3 D:L58302 2.0 21.4 1.0 NE2 D:HIS237 2.0 12.6 1.0 H13 D:L58302 2.1 21.5 0.0 O2 D:L58302 2.2 19.6 1.0 NE2 D:HIS78 2.2 21.0 1.0 CG D:ASP241 2.7 17.0 1.0 OD2 D:ASP241 2.7 17.9 1.0 C15 D:L58302 2.9 20.8 1.0 N2 D:L58302 2.9 20.2 1.0 CD2 D:HIS237 3.0 14.1 1.0 CE1 D:HIS237 3.1 12.7 1.0 CD2 D:HIS78 3.1 19.6 1.0 CE1 D:HIS78 3.2 21.2 1.0 H12 D:L58302 3.7 20.3 0.0 H14 D:L58302 3.9 25.8 0.0 OG1 D:THR190 4.0 20.7 1.0 H17 D:L58302 4.0 31.3 0.0 CB D:ASP241 4.1 11.7 1.0 CG D:HIS237 4.1 13.1 1.0 ND1 D:HIS237 4.2 13.9 1.0 CB D:THR190 4.3 20.4 1.0 CG D:GLU77 4.3 19.5 1.0 CG D:HIS78 4.3 18.1 1.0 OE2 D:GLU77 4.3 22.8 1.0 C14 D:L58302 4.3 26.3 1.0 ND1 D:HIS78 4.3 21.1 1.0 O4 D:L58302 4.6 31.2 1.0 H3 D:L58302 4.7 26.8 0.0 C17 D:L58302 4.8 25.8 1.0 CA D:ASP241 4.8 10.3 1.0 C16 D:L58302 4.8 26.9 1.0 CD D:GLU77 4.8 30.4 1.0 CA D:THR190 4.9 15.2 1.0 O D:HIS237 4.9 12.1 1.0 CE1 D:HIS264 4.9 19.0 1.0 NE2 D:HIS264 4.9 19.7 1.0 H1 D:L58302 4.9 26.4 0.0 N1 D:L58302 4.9 26.8 1.0

Y.N.Kang, J.A.Stuckey. Crystal Structure of the Lpxc To Be Published.