Chlorine in PDB 4e6x: Clbp in Complex Boron-Based Inhibitor

All present enzymatic activity of Clbp in Complex Boron-Based Inhibitor:
3.5.2.6;

The structure of Clbp in Complex Boron-Based Inhibitor, PDB code: 4e6x was solved by A.Cougnoux, J.Delmas, R.Bonnet, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	52.55 / 2.24
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	105.050, 152.530, 86.890, 90.00, 123.43, 90.00
R / Rfree (%)	20 / 24.9

The binding sites of Chlorine atom in the Clbp in Complex Boron-Based Inhibitor (pdb code 4e6x). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Clbp in Complex Boron-Based Inhibitor, PDB code: 4e6x:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Clbp in Complex Boron-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Clbp in Complex Boron-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl400 b:57.1 occ:0.80 CL1 B:0NG400 0.0 57.1 0.8 C11 B:0NG400 1.8 49.9 0.8 S08 B:0NG400 2.9 47.4 0.8 O10 B:0NG400 3.3 43.9 0.8 N07 B:0NG400 3.5 45.5 0.8 CZ B:PHE316 3.8 21.8 1.0 CD2 B:TYR186 3.8 34.6 1.0 CE2 B:TYR186 3.8 35.7 1.0 CG B:TYR186 3.9 34.3 1.0 CZ B:TYR186 3.9 34.9 1.0 CD1 B:TYR186 4.0 32.3 1.0 CE1 B:TYR186 4.0 31.0 1.0 CE2 B:PHE316 4.2 14.3 1.0 O09 B:0NG400 4.3 45.0 0.8 C06 B:0NG400 4.3 43.9 0.8 OH B:TYR186 4.6 32.6 1.0 CB B:TYR186 4.6 32.1 1.0 CE1 B:PHE316 4.9 22.5 1.0

Chlorine binding site 2 out of 2 in the Clbp in Complex Boron-Based Inhibitor


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Clbp in Complex Boron-Based Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl400 b:66.6 occ:0.85 CL1 C:0NG400 0.0 66.6 0.8 C11 C:0NG400 1.8 57.5 0.8 S08 C:0NG400 3.1 54.8 0.8 O10 C:0NG400 3.5 51.9 0.8 O C:HOH557 3.5 47.1 1.0 N07 C:0NG400 3.7 50.8 0.8 CZ C:PHE316 3.9 22.9 1.0 CD2 C:TYR186 4.0 34.9 1.0 CE2 C:TYR186 4.1 35.0 1.0 CG C:TYR186 4.1 30.6 1.0 CD1 C:TYR186 4.1 25.7 1.0 CZ C:TYR186 4.1 34.1 1.0 CE1 C:TYR186 4.2 29.7 1.0 CE1 C:PHE316 4.3 17.5 1.0 O09 C:0NG400 4.3 51.9 0.8 C06 C:0NG400 4.4 46.8 0.8 CB C:TYR186 4.8 29.0 1.0 OH C:TYR186 4.8 33.1 1.0

A.Cougnoux, J.Delmas, G.Dalmasso, C.Romagnoli, G.Cuevas-Ramos, E.Oswald, F.Prati, R.Bonnet. The Nrp Peptidase Clbp As A Target For the Inhibition of Genotoxicity, Cell Proliferation and Tumorogenesis Mediated By Pks-Harboring Bacteria To Be Published.