Bromine in PDB 6c3u: Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY2) Bound

The structure of Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY2) Bound, PDB code: 6c3u was solved by E.H.Klontz, E.J.Sundberg, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	37.53 / 1.85
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	44.765, 68.837, 90.312, 90.00, 90.46, 90.00
R / Rfree (%)	18.5 / 21.2

The structure of Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY2) Bound also contains other interesting chemical elements:

Manganese

(Mn)

4 atoms

The binding sites of Bromine atom in the Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY2) Bound (pdb code 6c3u). 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 Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY2) Bound, PDB code: 6c3u:
Jump to Bromine binding site number: 1; 2; 3; 4;

Bromine binding site 1 out of 4 in the Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY2) Bound


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 Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY2) Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Br202 b:24.4 occ:1.00 BR A:NY2202 0.0 24.4 1.0 C13 A:NY2202 1.9 20.2 1.0 C15 A:NY2202 3.0 20.7 1.0 C12 A:NY2202 3.0 20.9 1.0 O16 A:NY2202 3.3 18.6 1.0 CZ2 B:TRP46 3.4 14.2 1.0 N11 A:NY2202 3.5 17.6 1.0 NE2 B:HIS7 3.7 12.9 1.0 CE1 B:TYR39 3.8 14.4 1.0 CD2 B:HIS7 3.8 12.3 1.0 CB B:CYS48 3.8 12.9 1.0 O A:HOH377 3.8 24.2 1.0 NH1 A:ARG122 3.9 18.7 1.0 CE2 B:TRP46 3.9 12.7 1.0 CH2 B:TRP46 4.0 14.2 1.0 SG B:CYS48 4.1 17.1 1.0 N17 A:NY2202 4.1 21.6 1.0 N18 A:NY2202 4.1 24.3 1.0 CE1 B:HIS7 4.1 13.9 1.0 OH B:TYR39 4.1 16.2 1.0 CG B:HIS7 4.2 11.5 1.0 OG1 B:THR9 4.2 12.4 1.0 NE1 B:TRP46 4.3 17.5 1.0 CZ B:TYR39 4.3 18.7 1.0 MN A:MN201 4.4 18.4 1.0 ND1 B:HIS7 4.4 9.0 1.0 O A:HOH335 4.5 17.9 1.0 CD1 B:TYR39 4.7 14.5 1.0 CZ A:ARG122 4.7 17.4 1.0 C10 A:NY2202 4.8 22.8 1.0 CD2 B:TRP46 4.9 15.4 1.0 CZ3 B:TRP46 4.9 11.8 1.0 NH2 A:ARG122 5.0 19.4 1.0

Bromine binding site 2 out of 4 in the Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY2) Bound


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 Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY2) Bound within 5.0Å range: probe atom residue distance (Å) B Occ A:Br203 b:26.9 occ:1.00 BR A:NY2203 0.0 26.9 1.0 C13 A:NY2203 1.9 22.7 1.0 C15 A:NY2203 3.0 21.8 1.0 C12 A:NY2203 3.0 24.3 1.0 O16 A:NY2203 3.3 21.6 1.0 CZ2 A:TRP46 3.5 19.0 1.0 N11 A:NY2203 3.5 24.7 1.0 NE2 A:HIS7 3.7 13.3 1.0 CE1 A:TYR39 3.7 15.3 1.0 NH1 B:ARG122 3.9 25.4 1.0 O B:HOH323 3.9 19.4 1.0 CD2 A:HIS7 3.9 16.2 1.0 OH A:TYR39 3.9 16.3 1.0 CE1 A:HIS7 4.0 14.3 1.0 CB A:CYS48 4.1 14.7 1.0 CE2 A:TRP46 4.1 16.6 1.0 CH2 A:TRP46 4.1 19.1 1.0 N17 A:NY2203 4.1 26.6 1.0 N18 A:NY2203 4.1 26.6 1.0 MN B:MN201 4.2 18.4 1.0 CZ A:TYR39 4.2 20.0 1.0 SG A:CYS48 4.2 16.8 1.0 O B:HOH318 4.2 28.1 1.0 CG A:HIS7 4.3 14.0 1.0 ND1 A:HIS7 4.3 15.7 1.0 OG1 A:THR9 4.4 14.3 1.0 NE1 A:TRP46 4.4 16.2 1.0 CD1 A:TYR39 4.7 16.3 1.0 CZ B:ARG122 4.8 31.1 1.0 C10 A:NY2203 4.8 23.3 1.0

Bromine binding site 3 out of 4 in the Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY2) Bound


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 Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY2) Bound within 5.0Å range: probe atom residue distance (Å) B Occ D:Br202 b:22.9 occ:1.00 BR D:NY2202 0.0 22.9 1.0 C13 D:NY2202 1.9 16.2 1.0 C15 D:NY2202 3.0 17.7 1.0 C12 D:NY2202 3.0 22.6 1.0 O16 D:NY2202 3.3 23.0 1.0 CZ2 C:TRP46 3.5 14.4 1.0 N11 D:NY2202 3.6 23.4 1.0 NE2 C:HIS7 3.7 12.2 1.0 NH1 D:ARG122 3.7 26.6 1.0 CE1 C:TYR39 3.7 16.9 1.0 CD2 C:HIS7 3.8 15.3 1.0 CB C:CYS48 3.9 14.4 1.0 CE2 C:TRP46 4.0 16.8 1.0 CE1 C:HIS7 4.0 13.8 1.0 OH C:TYR39 4.0 17.7 1.0 CH2 C:TRP46 4.0 18.2 1.0 N17 D:NY2202 4.1 24.0 1.0 N18 D:NY2202 4.1 24.0 1.0 O D:HOH386 4.1 28.6 1.0 SG C:CYS48 4.2 18.6 1.0 MN D:MN201 4.2 16.8 1.0 O D:HOH313 4.2 19.7 1.0 CG C:HIS7 4.2 17.2 1.0 CZ C:TYR39 4.3 20.1 1.0 OG1 C:THR9 4.3 13.4 1.0 ND1 C:HIS7 4.3 15.1 1.0 NE1 C:TRP46 4.4 16.8 1.0 CZ D:ARG122 4.6 25.8 1.0 CD1 C:TYR39 4.7 12.0 1.0 C10 D:NY2202 4.9 23.4 1.0 NH2 D:ARG122 4.9 25.7 1.0 CD2 C:TRP46 5.0 13.9 1.0 CZ3 C:TRP46 5.0 16.0 1.0

Bromine binding site 4 out of 4 in the Crystal Structure of Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY2) Bound


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 Klebsiella Pneumoniae Fosfomycin Resistance Protein (Fosakp) with Inhibitor (ANY2) Bound within 5.0Å range: probe atom residue distance (Å) B Occ D:Br203 b:23.4 occ:1.00 BR D:NY2203 0.0 23.4 1.0 C13 D:NY2203 1.9 21.3 1.0 C12 D:NY2203 3.0 22.3 1.0 C15 D:NY2203 3.0 21.4 1.0 O16 D:NY2203 3.3 19.3 1.0 N11 D:NY2203 3.4 20.7 1.0 CZ2 D:TRP46 3.5 19.0 1.0 NE2 D:HIS7 3.7 15.2 1.0 O C:HOH365 3.8 28.4 1.0 CE1 D:TYR39 3.8 17.0 1.0 CD2 D:HIS7 3.8 18.0 1.0 CB D:CYS48 3.8 14.1 1.0 NH1 C:ARG122 3.9 23.2 1.0 CE2 D:TRP46 4.0 18.8 1.0 SG D:CYS48 4.0 18.0 1.0 CH2 D:TRP46 4.1 16.4 1.0 N18 D:NY2203 4.1 22.4 1.0 CE1 D:HIS7 4.1 18.3 1.0 N17 D:NY2203 4.1 22.2 1.0 OH D:TYR39 4.1 16.6 1.0 CG D:HIS7 4.2 15.2 1.0 OG1 D:THR9 4.3 14.8 1.0 O C:HOH369 4.3 18.8 1.0 MN C:MN201 4.3 19.3 1.0 NE1 D:TRP46 4.3 17.4 1.0 CZ D:TYR39 4.3 18.4 1.0 ND1 D:HIS7 4.4 19.2 1.0 CD1 D:TYR39 4.7 18.0 1.0 C10 D:NY2203 4.7 21.2 1.0 CZ C:ARG122 4.8 24.0 1.0 CD2 D:TRP46 5.0 19.6 1.0 CZ3 D:TRP46 5.0 16.7 1.0

A.D.Tomich, E.H.Klontz, D.Deredge, J.P.Barnard, C.L.Mcelheny, M.L.Eshbach, O.A.Weisz, P.Wintrode, Y.Doi, E.J.Sundberg, N.Sluis-Cremer. Small-Molecule Inhibitor of Fosa Expands Fosfomycin Activity to Multidrug-Resistant Gram-Negative Pathogens. Antimicrob. Agents V. 63 2019CHEMOTHER..
ISSN: ESSN 1098-6596
PubMed: 30642934
DOI: 10.1128/AAC.01524-18