Chlorine in PDB 6w3r: Crystal Structure of Ligand-Binding Domain of Campylobacter Jejuni Chemoreceptor TLP3 in Complex with 3-Methylisoleucine

The structure of Crystal Structure of Ligand-Binding Domain of Campylobacter Jejuni Chemoreceptor TLP3 in Complex with 3-Methylisoleucine, PDB code: 6w3r was solved by M.F.Khan, M.A.Machuca, M.M.Rahman, A.Roujeinikova, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	35.99 / 1.38
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.260, 138.080, 48.830, 90.00, 93.82, 90.00
R / Rfree (%)	12.1 / 18

The structure of Crystal Structure of Ligand-Binding Domain of Campylobacter Jejuni Chemoreceptor TLP3 in Complex with 3-Methylisoleucine also contains other interesting chemical elements:

Sodium

(Na)

3 atoms

The binding sites of Chlorine atom in the Crystal Structure of Ligand-Binding Domain of Campylobacter Jejuni Chemoreceptor TLP3 in Complex with 3-Methylisoleucine (pdb code 6w3r). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 3 binding sites of Chlorine where determined in the Crystal Structure of Ligand-Binding Domain of Campylobacter Jejuni Chemoreceptor TLP3 in Complex with 3-Methylisoleucine, PDB code: 6w3r:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 in the Crystal Structure of Ligand-Binding Domain of Campylobacter Jejuni Chemoreceptor TLP3 in Complex with 3-Methylisoleucine


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 Ligand-Binding Domain of Campylobacter Jejuni Chemoreceptor TLP3 in Complex with 3-Methylisoleucine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:26.2 occ:1.00 O A:HOH551 2.6 26.5 1.0 O A:HOH599 2.7 28.0 1.0 OH A:TYR179 2.8 17.1 1.0 NE A:ARG69 3.1 24.4 1.0 CB A:ARG69 3.6 14.6 1.0 NH2 A:ARG69 3.7 22.8 1.0 CZ A:TYR179 3.7 14.5 1.0 CD2 A:PHE68 3.7 15.0 1.0 CG A:ARG69 3.8 16.7 1.0 CA A:ARG69 3.9 12.8 1.0 CE2 A:PHE68 3.9 15.9 1.0 CZ A:ARG69 3.9 22.4 1.0 CE2 A:TYR179 4.0 13.7 1.0 CG1 A:VAL163 4.0 17.4 1.0 CD A:ARG69 4.1 22.3 1.0 CG2 A:ILE177 4.2 15.8 1.0 N A:ARG69 4.3 13.3 1.0 CD1 A:ILE177 4.5 17.4 1.0 OH A:TYR272 4.9 29.8 1.0 O A:HOH513 4.9 25.9 1.0 CE1 A:TYR179 4.9 15.0 1.0 CG A:PHE68 5.0 14.0 1.0 C A:PHE68 5.0 14.2 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of Ligand-Binding Domain of Campylobacter Jejuni Chemoreceptor TLP3 in Complex with 3-Methylisoleucine


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 Ligand-Binding Domain of Campylobacter Jejuni Chemoreceptor TLP3 in Complex with 3-Methylisoleucine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:32.2 occ:1.00 O B:HOH570 2.7 29.7 1.0 O B:HOH583 2.7 25.2 1.0 OH B:TYR179 2.8 17.3 1.0 O B:HOH657 3.3 27.7 1.0 CB B:ARG69 3.6 18.0 1.0 CZ B:TYR179 3.7 14.1 1.0 CA B:ARG69 3.7 14.7 1.0 CD2 B:PHE68 3.8 16.0 1.0 CE2 B:TYR179 3.8 15.3 1.0 CG B:ARG69 3.8 19.3 1.0 CE2 B:PHE68 4.0 15.4 1.0 CG1 B:VAL163 4.1 20.7 1.0 N B:ARG69 4.2 13.7 1.0 CG2 B:ILE177 4.4 17.3 1.0 CD B:ARG69 4.4 28.1 1.0 NH1 B:ARG69 4.6 31.5 1.0 CD1 B:ILE177 4.8 22.1 1.0 C B:PHE68 4.9 15.1 1.0 CE1 B:TYR179 4.9 16.1 1.0 OH B:TYR272 4.9 32.7 1.0 O B:HOH485 5.0 26.6 1.0 CG B:PHE68 5.0 15.5 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of Ligand-Binding Domain of Campylobacter Jejuni Chemoreceptor TLP3 in Complex with 3-Methylisoleucine


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 Ligand-Binding Domain of Campylobacter Jejuni Chemoreceptor TLP3 in Complex with 3-Methylisoleucine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl304 b:56.0 occ:1.00 O B:HOH631 2.5 29.2 1.0 OE2 B:GLU66 2.8 22.3 1.0 O B:HOH407 3.4 55.1 1.0 CD B:GLU66 3.8 18.7 1.0 CG B:GLU66 4.0 18.3 1.0 NE2 B:GLN62 4.2 25.9 1.0 CE2 B:PHE270 4.2 28.7 1.0 CG1 B:VAL269 4.2 20.6 1.0 CZ B:PHE270 4.3 28.9 1.0 O B:HOH780 4.5 41.2 1.0 O B:HOH512 4.5 55.9 1.0 O B:HOH712 4.6 46.1 1.0 CD2 B:PHE270 4.6 32.4 1.0 N B:PHE270 4.7 16.5 1.0 CA B:VAL269 4.7 18.6 1.0 CE1 B:PHE270 4.9 32.0 1.0 OE1 B:GLU66 4.9 21.9 1.0

M.F.Khan, M.A.Machuca, M.M.Rahman, C.Koc, R.S.Norton, B.J.Smith, A.Roujeinikova. Structure-Activity Relationship Study Reveals the Molecular Basis For Specific Sensing of Hydrophobic Amino Acids By the Campylobacter Jejuni Chemoreceptor TLP3 Biomolecules 2020.
ISSN: ESSN 2218-273X
DOI: 10.3390/BIOM10050744