Chlorine in PDB 4e8y: 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: 4e8y 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)	45.35 / 2.60
Space group	P 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	62.563, 69.200, 92.518, 90.00, 104.18, 90.00
R / Rfree (%)	19 / 23.7

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 4e8y). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Burkholderia Cenocepacia Hlda in Complex with An Atp-Competitive Inhibitor, PDB code: 4e8y:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 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:Cl504 b:57.8 occ:1.00 N A:LEU57 3.4 34.9 1.0 CG A:LEU57 3.8 28.0 1.0 NH1 A:ARG65 3.8 48.2 1.0 CZ A:ARG65 3.9 46.7 1.0 CB A:LEU57 4.0 29.1 1.0 CA A:ARG56 4.0 40.3 1.0 NE A:ARG65 4.0 43.5 1.0 CD1 A:LEU57 4.1 25.5 1.0 C A:ARG56 4.1 38.8 1.0 CD A:ARG65 4.1 38.6 1.0 CD2 A:LEU92 4.3 32.0 1.0 CA A:LEU57 4.3 32.1 1.0 CD1 A:LEU92 4.3 30.9 1.0 CB A:LEU92 4.5 28.7 1.0 NH2 A:ARG65 4.5 42.2 1.0 O A:GLU55 4.6 48.2 1.0 CG A:LEU92 4.6 31.0 1.0 CB A:ARG56 4.8 42.8 1.0 CD A:ARG56 4.9 52.5 1.0

Chlorine binding site 2 out of 2 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 B:Cl504 b:50.8 occ:1.00 O B:HOH691 3.7 21.9 1.0 N B:LEU57 3.8 24.4 1.0 NE B:ARG65 3.9 38.5 1.0 CA B:ARG56 4.1 26.6 1.0 CB B:ARG56 4.2 27.6 1.0 CD B:ARG65 4.2 31.2 1.0 CZ B:ARG65 4.3 41.2 1.0 CG B:LEU57 4.3 23.2 1.0 CB B:LEU57 4.4 24.4 1.0 C B:ARG56 4.5 25.9 1.0 CD2 B:LEU92 4.6 24.1 1.0 NH2 B:ARG65 4.6 42.6 1.0 CD1 B:LEU57 4.7 22.7 1.0 CA B:LEU57 4.7 24.8 1.0 CD1 B:LEU92 4.7 23.3 1.0 NH1 B:ARG65 5.0 37.8 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