Chlorine in PDB 4e8z: Crystal Structure of Burkholderia Cenocepacia Hlda in Complex with An Atp-Competitive Inhibitor

The structure of Crystal Structure of Burkholderia Cenocepacia Hlda in Complex with An Atp-Competitive Inhibitor, PDB code: 4e8z was solved by T.-W.Lee, T.B.Verhey, M.S.Junop, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	48.63 / 3.05
Space group	P 41 2 2
Cell size a, b, c (Å), α, β, γ (°)	68.766, 68.766, 338.470, 90.00, 90.00, 90.00
R / Rfree (%)	21.7 / 27.5

The structure of Crystal Structure of Burkholderia Cenocepacia Hlda in Complex with An Atp-Competitive Inhibitor also contains other interesting chemical elements:

Potassium

(K)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Burkholderia Cenocepacia Hlda in Complex with An Atp-Competitive Inhibitor (pdb code 4e8z). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of Burkholderia Cenocepacia Hlda in Complex with An Atp-Competitive Inhibitor, PDB code: 4e8z:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of Burkholderia Cenocepacia Hlda in Complex with An Atp-Competitive Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Burkholderia Cenocepacia Hlda in Complex with An Atp-Competitive Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:0.1 occ:1.00 CL1 A:IHC501 0.0 0.1 1.0 C13 A:IHC501 1.8 0.6 1.0 C14 A:IHC501 2.8 0.3 1.0 C12 A:IHC501 2.8 0.6 1.0 C11 A:IHC501 3.1 0.1 1.0 N4 A:IHC501 3.3 0.1 1.0 CG2 A:VAL301 3.6 0.6 1.0 C6 A:IHC501 3.6 0.5 1.0 CB A:ALA268 3.8 0.6 1.0 C5 A:IHC501 3.8 0.8 1.0 C10 A:IHC501 3.9 0.2 1.0 S A:IHC501 3.9 0.2 1.0 C18 A:IHC501 4.0 0.2 1.0 C15 A:IHC501 4.1 0.7 1.0 C17 A:IHC501 4.1 0.6 1.0 C9 A:IHC501 4.2 0.3 1.0 CG1 A:VAL265 4.3 96.0 1.0 C4 A:IHC501 4.3 0.6 1.0 N5 A:IHC501 4.4 0.7 1.0 C7 A:IHC501 4.4 0.2 1.0 C19 A:IHC501 4.4 0.2 1.0 C16 A:IHC501 4.6 0.0 1.0 C3 A:IHC501 4.6 0.3 1.0 N3 A:IHC501 4.7 0.8 1.0 CG1 A:VAL301 4.8 0.9 1.0 CB A:VAL301 4.8 0.7 1.0 OG A:SER240 4.8 94.8 1.0 N2 A:IHC501 4.9 0.7 1.0 N1 A:IHC501 5.0 0.7 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of Burkholderia Cenocepacia Hlda in Complex with An Atp-Competitive Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Burkholderia Cenocepacia Hlda in Complex with An Atp-Competitive Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl501 b:0.7 occ:1.00 CL2 A:IHC501 0.0 0.7 1.0 C17 A:IHC501 1.8 0.6 1.0 C16 A:IHC501 2.8 0.0 1.0 C12 A:IHC501 2.8 0.6 1.0 C11 A:IHC501 3.1 0.1 1.0 C10 A:IHC501 3.3 0.2 1.0 CA A:GLU241 3.6 0.7 1.0 N A:GLU241 3.6 0.9 1.0 N4 A:IHC501 3.9 0.1 1.0 C A:SER240 4.0 0.0 1.0 C15 A:IHC501 4.1 0.7 1.0 C13 A:IHC501 4.1 0.6 1.0 CB A:ALA257 4.2 0.8 1.0 N3 A:IHC501 4.2 0.8 1.0 O A:SER240 4.3 0.6 1.0 O A:GLU241 4.5 0.3 1.0 C A:GLU241 4.5 0.7 1.0 CB A:GLU241 4.6 0.7 1.0 C14 A:IHC501 4.6 0.3 1.0 CA A:SER240 4.6 0.4 1.0 C9 A:IHC501 4.8 0.3 1.0 N2 A:IHC501 4.9 0.7 1.0 CB A:SER240 4.9 98.4 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of Burkholderia Cenocepacia Hlda in Complex with An Atp-Competitive Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of Burkholderia Cenocepacia Hlda in Complex with An Atp-Competitive Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:0.0 occ:1.00 CL1 B:IHC501 0.0 0.0 1.0 C13 B:IHC501 1.8 0.0 1.0 C12 B:IHC501 2.8 0.9 1.0 C14 B:IHC501 2.8 0.7 1.0 C11 B:IHC501 3.0 0.2 1.0 CA B:GLU241 3.5 0.7 1.0 C10 B:IHC501 3.6 0.7 1.0 N4 B:IHC501 3.6 0.2 1.0 CB B:ALA257 3.7 0.1 1.0 N B:GLU241 3.7 0.6 1.0 CB B:GLU241 4.0 0.3 1.0 C17 B:IHC501 4.0 0.3 1.0 C15 B:IHC501 4.1 0.2 1.0 C B:SER240 4.1 0.9 1.0 CG2 B:VAL262 4.1 0.1 1.0 O B:SER240 4.4 0.6 1.0 N3 B:IHC501 4.5 0.2 1.0 C9 B:IHC501 4.5 0.0 1.0 C16 B:IHC501 4.6 0.0 1.0 C B:GLU241 4.6 0.1 1.0 O B:GLU241 4.9 0.1 1.0 N2 B:IHC501 4.9 0.1 1.0 CA B:SER240 5.0 0.7 1.0 CA B:ALA257 5.0 0.4 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of Burkholderia Cenocepacia Hlda in Complex with An Atp-Competitive Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Burkholderia Cenocepacia Hlda in Complex with An Atp-Competitive Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl501 b:0.9 occ:1.00 CL2 B:IHC501 0.0 0.9 1.0 C17 B:IHC501 1.8 0.3 1.0 C12 B:IHC501 2.8 0.9 1.0 C16 B:IHC501 2.8 0.0 1.0 C11 B:IHC501 3.0 0.2 1.0 CG1 B:VAL265 3.4 0.9 1.0 N4 B:IHC501 3.5 0.2 1.0 C18 B:IHC501 3.6 85.6 1.0 C10 B:IHC501 3.6 0.7 1.0 C6 B:IHC501 3.7 77.9 1.0 C19 B:IHC501 3.8 80.9 1.0 N5 B:IHC501 4.0 97.3 1.0 CG2 B:VAL301 4.0 0.7 1.0 C3 B:IHC501 4.0 80.0 1.0 C13 B:IHC501 4.1 0.0 1.0 C5 B:IHC501 4.1 71.5 1.0 C15 B:IHC501 4.1 0.2 1.0 C4 B:IHC501 4.2 72.1 1.0 CB B:ALA268 4.2 0.1 1.0 S B:IHC501 4.4 0.7 1.0 C9 B:IHC501 4.4 0.0 1.0 C7 B:IHC501 4.5 0.8 1.0 N3 B:IHC501 4.5 0.2 1.0 OG B:SER240 4.5 0.8 1.0 C14 B:IHC501 4.6 0.7 1.0 CB B:VAL265 4.6 0.7 1.0 CG2 B:VAL265 4.7 0.1 1.0 CA B:SER240 4.7 0.7 1.0 CB B:SER240 4.8 0.8 1.0 O3 B:IHC501 4.8 89.8 1.0 N2 B:IHC501 4.8 0.1 1.0

T.W.Lee, T.B.Verhey, P.A.Antiperovitch, D.Atamanyuk, N.Desroy, C.Oliveira, A.Denis, V.Gerusz, E.Drocourt, S.A.Loutet, M.A.Hamad, C.Stanetty, S.N.Andres, S.Sugiman-Marangos, P.Kosma, M.A.Valvano, F.Moreau, M.S.Junop. Structural-Functional Studies of Burkholderia Cenocepacia D-Glycero-Beta-D-Manno-Heptose 7-Phosphate Kinase (Hlda) and Characterization of Inhibitors with Antibiotic Adjuvant and Antivirulence Properties. J.Med.Chem. V. 56 1405 2013.
ISSN: ISSN 0022-2623
PubMed: 23256532
DOI: 10.1021/JM301483H