Bromine 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:

Zinc

(Zn)

4 atoms

The binding sites of Bromine 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 Bromine atom.
In total 4 binding sites of Bromine 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 Bromine binding site number: 1; 2; 3; 4;

Bromine 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 Bromine with other atoms in the Br 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:Br302 b:49.9 occ:1.00 BR A:L58302 0.0 49.9 1.0 C11 A:L58302 1.9 35.1 1.0 C12 A:L58302 2.8 28.0 1.0 C10 A:L58302 2.9 28.0 1.0 H10 A:L58302 2.9 28.0 0.0 H9 A:L58302 3.0 28.0 0.0 NH1 A:ARG201 3.1 23.6 0.5 O A:GLY209 3.4 21.5 1.0 C A:GLY209 3.7 22.4 1.0 CA A:SER210 3.7 17.2 1.0 NH1 A:ARG201 3.8 14.4 0.5 N A:SER210 3.8 17.7 1.0 CZ A:ARG201 3.9 38.0 0.5 CG2 A:ILE197 4.0 16.9 1.0 C13 A:L58302 4.1 24.7 1.0 C9 A:L58302 4.2 25.3 1.0 NE A:ARG201 4.2 33.5 0.5 CZ A:ARG201 4.3 34.7 0.5 O A:HOH408 4.4 26.5 1.0 NH2 A:ARG201 4.4 19.9 0.5 C A:SER210 4.5 20.0 1.0 CD1 A:ILE197 4.5 20.1 1.0 CA A:GLY209 4.6 18.8 1.0 CG2 A:VAL216 4.6 18.0 1.0 C8 A:L58302 4.7 24.6 1.0 NH2 A:ARG201 4.8 20.1 0.5 CB A:SER210 4.8 19.5 1.0 H11 A:L58302 4.9 24.7 0.0 N A:VAL211 5.0 18.8 1.0

Bromine 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 Bromine with other atoms in the Br 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:Br302 b:50.7 occ:1.00 BR B:L58302 0.0 50.7 1.0 C11 B:L58302 1.9 33.5 1.0 C12 B:L58302 2.8 26.1 1.0 C10 B:L58302 2.9 26.2 1.0 H10 B:L58302 2.9 26.2 0.0 H9 B:L58302 3.0 26.2 0.0 O B:HOH522 3.3 55.4 1.0 O B:GLY209 3.4 21.1 1.0 C B:GLY209 3.8 22.4 1.0 CA B:SER210 3.8 17.6 1.0 NH2 B:ARG201 3.8 37.9 0.5 N B:SER210 3.9 18.0 1.0 NH1 B:ARG201 3.9 14.2 0.5 CG2 B:ILE197 4.0 19.1 1.0 C13 B:L58302 4.1 22.3 1.0 C9 B:L58302 4.2 24.7 1.0 CD1 B:ILE197 4.4 20.2 1.0 CZ B:ARG201 4.4 35.8 0.5 O B:HOH404 4.5 22.9 1.0 C B:SER210 4.5 20.4 1.0 CG2 B:VAL216 4.5 16.8 1.0 NH2 B:ARG201 4.6 17.8 0.5 CA B:GLY209 4.7 19.8 1.0 C8 B:L58302 4.7 23.3 1.0 CZ B:ARG201 4.8 54.9 0.5 H11 B:L58302 4.9 22.3 0.0 CB B:SER210 4.9 19.9 1.0 N B:VAL211 5.0 19.9 1.0 CG1 B:ILE197 5.0 17.9 1.0

Bromine 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 Bromine with other atoms in the Br 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:Br302 b:37.9 occ:0.50 BR C:L58302 0.0 37.9 0.5 C11 C:L58302 2.0 40.1 1.0 C12 C:L58302 2.9 38.4 1.0 C10 C:L58302 2.9 39.1 1.0 H10 C:L58302 3.0 38.5 0.0 H9 C:L58302 3.0 39.1 0.0 CG1 C:VAL216 3.5 39.3 1.0 CG2 C:VAL216 3.7 36.4 1.0 SD C:MET194 4.0 70.3 1.0 C13 C:L58302 4.2 37.8 1.0 CB C:VAL216 4.2 38.1 1.0 C9 C:L58302 4.2 39.2 1.0 CA C:SER210 4.3 34.6 1.0 O C:GLY209 4.4 41.8 1.0 N C:SER210 4.6 34.2 1.0 C C:GLY209 4.6 39.4 1.0 C C:SER210 4.8 36.0 1.0 C8 C:L58302 4.8 35.9 1.0 CG2 C:ILE197 4.8 64.9 1.0 CG C:MET194 4.9 63.3 1.0

Bromine 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 Bromine with other atoms in the Br 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:Br302 b:38.5 occ:0.50 BR D:L58302 0.0 38.5 0.5 C11 D:L58302 2.0 38.1 1.0 C12 D:L58302 2.9 35.3 1.0 C10 D:L58302 2.9 35.9 1.0 H10 D:L58302 2.9 35.4 0.0 H9 D:L58302 3.0 35.9 0.0 CG1 D:VAL216 3.6 38.8 1.0 SD D:MET194 3.6 72.0 1.0 CG2 D:VAL216 3.8 35.4 1.0 C13 D:L58302 4.2 34.0 1.0 C9 D:L58302 4.2 36.1 1.0 O D:GLY209 4.2 37.1 1.0 CB D:VAL216 4.3 37.2 1.0 CA D:SER210 4.3 33.7 1.0 C D:GLY209 4.5 35.8 1.0 CG D:MET194 4.5 65.8 1.0 N D:SER210 4.6 32.4 1.0 C8 D:L58302 4.8 32.8 1.0 C D:SER210 4.8 35.5 1.0 CG2 D:ILE197 4.8 63.8 1.0 H11 D:L58302 5.0 34.0 0.0

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