Manganese in PDB 6wii: Crystal Structure of the K. Pneumoniae Lpxh/Jh-Lph-41 Complex

All present enzymatic activity of Crystal Structure of the K. Pneumoniae Lpxh/Jh-Lph-41 Complex:
3.6.1.54;

The structure of Crystal Structure of the K. Pneumoniae Lpxh/Jh-Lph-41 Complex, PDB code: 6wii was solved by C.S.Cochrane, J.Cho, B.A.Fenton, P.Zhou, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.77 / 1.85
Space group	P 32 2 1
Cell size a, b, c (Å), α, β, γ (°)	105.710, 105.710, 53.650, 90.00, 90.00, 120.00
R / Rfree (%)	16 / 18.7

The structure of Crystal Structure of the K. Pneumoniae Lpxh/Jh-Lph-41 Complex also contains other interesting chemical elements:

Fluorine	(F)	3 atoms
Chlorine	(Cl)	1 atom

The binding sites of Manganese atom in the Crystal Structure of the K. Pneumoniae Lpxh/Jh-Lph-41 Complex (pdb code 6wii). This binding sites where shown within 5.0 Angstroms radius around Manganese atom.
In total 2 binding sites of Manganese where determined in the Crystal Structure of the K. Pneumoniae Lpxh/Jh-Lph-41 Complex, PDB code: 6wii:
Jump to Manganese binding site number: 1; 2;

Manganese binding site 1 out of 2 in the Crystal Structure of the K. Pneumoniae Lpxh/Jh-Lph-41 Complex


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 1 of Crystal Structure of the K. Pneumoniae Lpxh/Jh-Lph-41 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn302 b:28.1 occ:0.76 O A:HOH448 1.9 30.1 1.0 OD1 A:ASP8 2.0 27.4 1.0 NE2 A:HIS10 2.2 28.5 1.0 NE2 A:HIS197 2.3 35.0 1.0 OD2 A:ASP41 2.7 25.8 1.0 CE1 A:HIS10 2.8 33.0 1.0 CG A:ASP8 2.9 28.8 1.0 CE1 A:HIS197 3.3 33.1 1.0 CD2 A:HIS197 3.3 29.5 1.0 CB A:ASP8 3.3 22.7 1.0 MN A:MN303 3.4 21.0 0.3 CD2 A:HIS10 3.5 31.9 1.0 O A:HOH514 3.6 36.7 1.0 CG A:ASP41 3.6 24.6 1.0 CB A:ASP41 3.7 21.7 1.0 CA A:ASP8 3.9 19.6 1.0 OD2 A:ASP8 3.9 31.1 1.0 O A:HIS195 4.1 24.8 1.0 ND1 A:HIS10 4.1 35.0 1.0 CA A:HIS195 4.4 23.4 1.0 CG A:HIS10 4.4 29.7 1.0 ND1 A:HIS197 4.4 36.2 1.0 CG A:HIS197 4.5 34.0 1.0 C A:HIS195 4.6 22.0 1.0 CE1 A:HIS114 4.6 22.9 1.0 OD1 A:ASP41 4.8 24.8 1.0 NE2 A:HIS114 4.8 23.1 1.0 OD1 A:ASN79 4.9 28.8 1.0 N A:HIS195 4.9 19.4 1.0 C A:ASP8 4.9 21.6 1.0 N A:ASP8 4.9 19.6 1.0 ND1 A:HIS195 4.9 26.7 1.0

Manganese binding site 2 out of 2 in the Crystal Structure of the K. Pneumoniae Lpxh/Jh-Lph-41 Complex


Mono view


Stereo pair view

A full contact list of Manganese with other atoms in the Mn binding site number 2 of Crystal Structure of the K. Pneumoniae Lpxh/Jh-Lph-41 Complex within 5.0Å range: probe atom residue distance (Å) B Occ A:Mn303 b:21.0 occ:0.34 OD1 A:ASN79 1.9 28.8 1.0 O A:HOH448 2.2 30.1 1.0 ND1 A:HIS195 2.2 26.7 1.0 OD2 A:ASP41 2.2 25.8 1.0 NE2 A:HIS114 2.2 23.1 1.0 CE1 A:HIS195 3.0 31.2 1.0 CE1 A:HIS114 3.0 22.9 1.0 CG A:ASN79 3.1 24.9 1.0 CG A:ASP41 3.2 24.6 1.0 CG A:HIS195 3.2 22.9 1.0 CD2 A:HIS114 3.4 20.8 1.0 MN A:MN302 3.4 28.1 0.8 O A:HOH514 3.4 36.7 1.0 CA A:HIS195 3.6 23.4 1.0 OD1 A:ASP8 3.6 27.4 1.0 CB A:HIS195 3.7 21.6 1.0 OD1 A:ASP41 3.7 24.8 1.0 ND2 A:ASN79 3.7 31.1 1.0 O A:HIS195 4.1 24.8 1.0 NE2 A:HIS195 4.2 26.7 1.0 ND1 A:HIS114 4.2 22.4 1.0 N A:ASN79 4.2 24.3 1.0 CB A:ASN79 4.3 30.8 1.0 CD2 A:HIS195 4.3 28.7 1.0 CB A:ASP41 4.3 21.7 1.0 C A:HIS195 4.3 22.0 1.0 CG A:HIS114 4.4 21.3 1.0 N A:HIS195 4.5 19.4 1.0 CG A:ASP8 4.8 28.8 1.0 CA A:ASN79 4.9 28.6 1.0

S.H.Kwak, C.S.Cochrane, A.F.Ennis, W.Y.Lim, C.G.Webster, J.Cho, B.A.Fenton, P.Zhou, J.Hong. Synthesis and Evaluation of Sulfonyl Piperazine Lpxh Inhibitors. Bioorg.Chem. V. 102 04055 2020.
ISSN: ISSN 0045-2068
PubMed: 32663666
DOI: 10.1016/J.BIOORG.2020.104055