Chlorine in PDB 6d6l: The Structure of Ligand Binding Domain of Lasr in Complex with Tp-1 Homolog, Compound 14

The structure of The Structure of Ligand Binding Domain of Lasr in Complex with Tp-1 Homolog, Compound 14, PDB code: 6d6l was solved by S.H.Dong, S.K.Nair, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	25.00 / 1.63
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	56.120, 84.550, 76.990, 90.00, 101.09, 90.00
R / Rfree (%)	22 / 24

The structure of The Structure of Ligand Binding Domain of Lasr in Complex with Tp-1 Homolog, Compound 14 also contains other interesting chemical elements:

Bromine

(Br)

8 atoms

The binding sites of Chlorine atom in the The Structure of Ligand Binding Domain of Lasr in Complex with Tp-1 Homolog, Compound 14 (pdb code 6d6l). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the The Structure of Ligand Binding Domain of Lasr in Complex with Tp-1 Homolog, Compound 14, PDB code: 6d6l:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the The Structure of Ligand Binding Domain of Lasr in Complex with Tp-1 Homolog, Compound 14


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 Ligand Binding Domain of Lasr in Complex with Tp-1 Homolog, Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl300 b:26.7 occ:1.00 CL1 A:FY4300 0.0 26.7 1.0 C28 A:FY4300 1.8 25.6 1.0 C29 A:FY4300 2.7 25.2 1.0 C27 A:FY4300 2.8 25.3 1.0 CG A:LEU125 3.6 11.9 1.0 CD2 A:LEU125 3.7 12.5 1.0 CD1 A:LEU125 3.9 12.1 1.0 CB A:CYS79 4.0 14.3 1.0 C30 A:FY4300 4.0 24.9 1.0 C26 A:FY4300 4.1 25.2 1.0 O A:VAL76 4.3 16.0 1.0 CG2 A:THR80 4.4 16.2 1.0 CG1 A:VAL76 4.4 16.6 1.0 CA A:GLY126 4.5 10.9 1.0 C25 A:FY4300 4.6 24.1 1.0 CD1 A:LEU40 4.6 16.5 1.0 N A:GLY126 4.6 10.8 1.0 O A:GLY126 4.7 10.9 1.0 C A:GLY126 4.8 10.9 1.0 C A:LEU125 4.9 11.0 1.0 O A:HOH563 4.9 34.6 1.0 CB A:LEU125 5.0 11.4 1.0 O A:LEU125 5.0 11.1 1.0 N A:THR80 5.0 14.7 1.0 SG A:CYS79 5.0 14.1 1.0

Chlorine binding site 2 out of 4 in the The Structure of Ligand Binding Domain of Lasr in Complex with Tp-1 Homolog, Compound 14


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 Ligand Binding Domain of Lasr in Complex with Tp-1 Homolog, Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl300 b:36.8 occ:1.00 CL1 B:FY4300 0.0 36.8 1.0 C28 B:FY4300 1.8 34.1 1.0 C29 B:FY4300 2.7 33.2 1.0 C27 B:FY4300 2.8 33.2 1.0 CG B:LEU125 3.6 16.5 1.0 CD2 B:LEU125 3.7 17.2 1.0 CD1 B:LEU125 3.9 16.9 1.0 C30 B:FY4300 4.0 31.9 1.0 C26 B:FY4300 4.1 31.9 1.0 CB B:CYS79 4.2 15.4 1.0 O B:HOH533 4.3 40.5 1.0 CG1 B:VAL76 4.3 16.6 1.0 O B:VAL76 4.4 16.1 1.0 CG2 B:THR80 4.5 15.6 1.0 C25 B:FY4300 4.6 29.9 1.0 CD1 B:LEU40 4.6 23.6 1.0 O B:GLY126 4.7 14.2 1.0 CA B:GLY126 4.7 14.9 1.0 N B:GLY126 4.7 15.3 1.0 C B:GLY126 4.8 14.4 1.0 CB B:LEU125 4.9 16.2 1.0 C B:LEU125 4.9 15.8 1.0

Chlorine binding site 3 out of 4 in the The Structure of Ligand Binding Domain of Lasr in Complex with Tp-1 Homolog, Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of The Structure of Ligand Binding Domain of Lasr in Complex with Tp-1 Homolog, Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl300 b:32.5 occ:1.00 CL1 C:FY4300 0.0 32.5 1.0 C28 C:FY4300 1.8 31.6 1.0 C29 C:FY4300 2.7 31.1 1.0 C27 C:FY4300 2.8 31.0 1.0 CG C:LEU125 3.5 23.1 1.0 CD2 C:LEU125 3.7 23.4 1.0 CD1 C:LEU125 3.8 23.3 1.0 C30 C:FY4300 4.0 30.8 1.0 C26 C:FY4300 4.1 29.7 1.0 CB C:CYS79 4.1 18.3 1.0 CG1 C:VAL76 4.2 19.2 1.0 O C:VAL76 4.3 19.2 1.0 CG2 C:THR80 4.4 21.1 1.0 CA C:GLY126 4.5 18.6 1.0 C25 C:FY4300 4.6 29.7 1.0 N C:GLY126 4.6 19.5 1.0 O C:GLY126 4.6 17.4 1.0 CD1 C:LEU40 4.7 26.5 1.0 C C:GLY126 4.8 17.9 1.0 C C:LEU125 4.8 19.8 1.0 CB C:LEU125 4.9 22.1 1.0 CA C:VAL76 5.0 18.7 1.0 O C:LEU125 5.0 20.4 1.0

Chlorine binding site 4 out of 4 in the The Structure of Ligand Binding Domain of Lasr in Complex with Tp-1 Homolog, Compound 14


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of The Structure of Ligand Binding Domain of Lasr in Complex with Tp-1 Homolog, Compound 14 within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl300 b:37.3 occ:1.00 CL1 D:FY4300 0.0 37.3 1.0 C28 D:FY4300 1.8 35.3 1.0 C29 D:FY4300 2.7 34.8 1.0 C27 D:FY4300 2.8 35.8 1.0 CG D:LEU125 3.6 22.2 1.0 CD2 D:LEU125 3.7 22.4 1.0 CD1 D:LEU125 3.9 22.5 1.0 C30 D:FY4300 4.0 33.9 1.0 C26 D:FY4300 4.1 34.0 1.0 CB D:CYS79 4.2 20.9 1.0 CG1 D:VAL76 4.2 22.8 1.0 O D:VAL76 4.2 23.1 1.0 CG2 D:THR80 4.4 23.4 1.0 C25 D:FY4300 4.6 33.2 1.0 CA D:GLY126 4.6 19.0 1.0 CD1 D:LEU40 4.6 32.9 1.0 N D:GLY126 4.6 20.1 1.0 O D:GLY126 4.7 18.1 1.0 C D:GLY126 4.8 18.1 1.0 C D:LEU125 4.9 20.6 1.0 CB D:LEU125 4.9 21.9 1.0

M.C.O'reilly, S.H.Dong, F.M.Rossi, K.M.Karlen, R.S.Kumar, S.K.Nair, H.E.Blackwell. Structural and Biochemical Studies of Non-Native Agonists of the Lasr Quorum-Sensing Receptor Reveal An L3 Loop "Out" Conformation For Lasr. Cell Chem Biol V. 25 1128 2018.
ISSN: ESSN 2451-9448
PubMed: 30033130
DOI: 10.1016/J.CHEMBIOL.2018.06.007