Chlorine in PDB 3u0f: The Structure of Beta-Ketoacyl Synthase From Brucella Melitensis Bound to the Fragment 7-Hydroxycoumarin

All present enzymatic activity of The Structure of Beta-Ketoacyl Synthase From Brucella Melitensis Bound to the Fragment 7-Hydroxycoumarin:
2.3.1.41;

The structure of The Structure of Beta-Ketoacyl Synthase From Brucella Melitensis Bound to the Fragment 7-Hydroxycoumarin, PDB code: 3u0f was solved by Seattle Structural Genomics Center For Infectious Disease, Seattlestructural Genomics Center For Infectious Disease (Ssgcid), with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	39.28 / 1.25
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	78.560, 83.250, 73.810, 90.00, 121.20, 90.00
R / Rfree (%)	12.2 / 13.4

The structure of The Structure of Beta-Ketoacyl Synthase From Brucella Melitensis Bound to the Fragment 7-Hydroxycoumarin also contains other interesting chemical elements:

Sodium

(Na)

1 atom

The binding sites of Chlorine atom in the The Structure of Beta-Ketoacyl Synthase From Brucella Melitensis Bound to the Fragment 7-Hydroxycoumarin (pdb code 3u0f). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the The Structure of Beta-Ketoacyl Synthase From Brucella Melitensis Bound to the Fragment 7-Hydroxycoumarin, PDB code: 3u0f:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the The Structure of Beta-Ketoacyl Synthase From Brucella Melitensis Bound to the Fragment 7-Hydroxycoumarin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of The Structure of Beta-Ketoacyl Synthase From Brucella Melitensis Bound to the Fragment 7-Hydroxycoumarin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl408 b:17.3 occ:1.00 O A:HOH644 3.0 15.9 1.0 O A:HOH675 3.0 22.5 1.0 N A:GLY71 3.1 5.6 1.0 N A:THR72 3.3 4.4 1.0 CA A:GLY71 3.5 5.2 1.0 C A:GLY69 3.6 7.3 1.0 CA A:GLY69 3.6 8.3 1.0 N A:ARG70 3.7 7.1 1.0 C A:GLY71 3.9 4.8 1.0 CB A:SER108 3.9 7.3 1.0 CG2 A:THR72 4.0 5.4 1.0 O A:HOH637 4.0 13.1 1.0 O A:GLY69 4.0 6.6 1.0 C A:ARG70 4.1 6.1 1.0 OG1 A:THR72 4.2 5.5 1.0 N A:GLY69 4.2 8.1 1.0 CA A:SER108 4.2 7.0 1.0 CB A:ASP190 4.4 5.8 1.0 N A:SER108 4.4 8.0 1.0 CB A:THR72 4.4 4.8 1.0 CA A:THR72 4.4 4.7 1.0 O A:HOH593 4.4 12.7 1.0 OG A:SER108 4.5 7.2 1.0 CA A:ARG70 4.5 6.8 0.2 CA A:ARG70 4.6 6.8 0.8 N A:ASP190 4.9 4.2 1.0 C A:PRO107 4.9 9.1 1.0 CG2 A:THR139 4.9 6.8 1.0 CG A:ASP190 5.0 5.8 1.0

Chlorine binding site 2 out of 2 in the The Structure of Beta-Ketoacyl Synthase From Brucella Melitensis Bound to the Fragment 7-Hydroxycoumarin


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of The Structure of Beta-Ketoacyl Synthase From Brucella Melitensis Bound to the Fragment 7-Hydroxycoumarin within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl409 b:31.7 occ:1.00 O A:HOH546 2.7 26.7 1.0 O A:HOH479 3.0 27.1 1.0 N A:MET267 3.5 8.6 1.0 OD1 A:ASP266 3.8 20.0 1.0 CB A:MET267 3.8 7.9 1.0 CA A:ASP266 4.2 9.7 1.0 CG A:ASP266 4.2 14.2 1.0 CA A:MET267 4.3 8.0 1.0 C A:ASP266 4.4 9.1 1.0 O A:TYR265 4.6 10.2 1.0 OD2 A:ASP266 4.7 16.3 1.0 CB A:ASP266 4.9 11.4 1.0

E.I.Patterson, J.D.Nanson, J.Abendroth, C.Bryan, B.Sankaran, P.J.Myler, J.K.Forwood. Structural Characterization of Beta-Ketoacyl Acp Synthase I Bound to Platencin and Fragment Screening Molecules at Two Substrate Binding Sites. Proteins 2019.
ISSN: ESSN 1097-0134
PubMed: 31237717
DOI: 10.1002/PROT.25765