Chlorine in PDB 6w3p: Crystal Structure of Ligand-Binding Domain of Campylobacter Jejuni Chemoreceptor TLP3 in Complex with Beta-Methylnorleucine

The structure of Crystal Structure of Ligand-Binding Domain of Campylobacter Jejuni Chemoreceptor TLP3 in Complex with Beta-Methylnorleucine, PDB code: 6w3p 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)	33.43 / 1.38
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	42.110, 138.110, 48.790, 90.00, 94.72, 90.00
R / Rfree (%)	13.8 / 18.7

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

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Ligand-Binding Domain of Campylobacter Jejuni Chemoreceptor TLP3 in Complex with Beta-Methylnorleucine (pdb code 6w3p). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 5 binding sites of Chlorine where determined in the Crystal Structure of Ligand-Binding Domain of Campylobacter Jejuni Chemoreceptor TLP3 in Complex with Beta-Methylnorleucine, PDB code: 6w3p:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5;

Chlorine binding site 1 out of 5 in the Crystal Structure of Ligand-Binding Domain of Campylobacter Jejuni Chemoreceptor TLP3 in Complex with Beta-Methylnorleucine


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 Beta-Methylnorleucine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl303 b:23.7 occ:1.00 O A:HOH483 2.6 25.0 1.0 OH A:TYR179 2.7 13.3 1.0 O A:HOH618 2.8 25.6 1.0 NE A:ARG69 3.1 16.1 0.7 O A:HOH401 3.5 48.2 1.0 CB A:ARG69 3.5 12.0 0.7 CG A:ARG69 3.5 12.8 0.3 CB A:ARG69 3.6 12.0 0.3 CZ A:TYR179 3.7 11.2 1.0 CA A:ARG69 3.7 10.4 0.7 CD2 A:PHE68 3.7 12.9 1.0 NH2 A:ARG69 3.8 17.6 0.7 CG A:ARG69 3.8 13.4 0.7 CE2 A:TYR179 3.8 12.2 1.0 CE2 A:PHE68 3.8 13.1 1.0 CZ A:ARG69 3.9 16.4 0.7 CA A:ARG69 3.9 10.9 0.3 CD A:ARG69 4.0 14.5 0.7 CG1 A:VAL163 4.1 16.1 1.0 CD A:ARG69 4.2 14.9 0.3 N A:ARG69 4.3 9.6 0.7 CG2 A:ILE177 4.3 13.2 1.0 N A:ARG69 4.4 10.5 0.3 NH1 A:ARG69 4.5 15.1 0.3 CD1 A:ILE177 4.6 15.4 1.0 NE A:ARG69 4.8 17.4 0.3 OH A:TYR272 4.8 25.0 1.0 CE1 A:TYR179 4.9 11.9 1.0 O A:HOH509 4.9 22.0 1.0 CZ A:ARG69 5.0 15.6 0.3 C A:PHE68 5.0 10.0 1.0 CG A:PHE68 5.0 11.6 1.0

Chlorine binding site 2 out of 5 in the Crystal Structure of Ligand-Binding Domain of Campylobacter Jejuni Chemoreceptor TLP3 in Complex with Beta-Methylnorleucine


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 Beta-Methylnorleucine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl304 b:50.7 occ:1.00 NH2 A:ARG69 2.4 17.8 0.3 NE A:ARG69 2.5 17.4 0.3 O A:HOH664 2.5 25.4 1.0 CZ A:ARG69 2.5 15.6 0.3 O A:HOH419 2.7 38.9 1.0 O A:HOH741 2.8 48.7 1.0 NH1 A:ARG69 2.8 18.1 0.7 CD A:ARG69 3.5 14.5 0.7 NH1 A:ARG69 3.6 15.1 0.3 CD A:ARG69 3.6 14.9 0.3 CD1 A:PHE270 3.7 19.0 1.0 CE1 A:PHE270 3.8 19.8 1.0 CZ A:ARG69 3.9 16.4 0.7 NE2 A:GLN73 3.9 15.3 1.0 NE A:ARG69 4.2 16.1 0.7 O A:HOH505 4.2 21.3 1.0 O A:HOH485 4.4 23.9 1.0 CG A:PHE270 4.4 19.2 1.0 O A:HOH642 4.7 34.5 1.0 CZ A:PHE270 4.7 21.0 1.0 CG A:ARG69 4.7 12.8 0.3 CG A:ARG69 4.8 13.4 0.7 O A:HOH702 4.9 32.2 1.0

Chlorine binding site 3 out of 5 in the Crystal Structure of Ligand-Binding Domain of Campylobacter Jejuni Chemoreceptor TLP3 in Complex with Beta-Methylnorleucine


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 Beta-Methylnorleucine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl303 b:35.8 occ:1.00 O B:HOH468 2.4 34.0 1.0 O B:HOH739 3.0 28.9 1.0 ND2 B:ASN212 3.1 13.6 1.0 O B:HOH591 3.1 22.0 1.0 CD2 B:LEU230 3.6 21.8 1.0 NH2 B:ARG262 3.7 16.1 1.0 CD1 B:LEU230 3.8 19.9 1.0 OD1 B:ASN212 3.9 16.8 1.0 CG B:ASN212 3.9 14.1 1.0 CG B:LEU230 4.1 19.3 1.0 OG1 B:THR277 4.1 14.5 1.0 ND2 B:ASN227 4.1 26.6 1.0 CZ B:ARG262 4.2 15.1 1.0 O B:HOH742 4.4 26.7 1.0 O B:HOH579 4.4 31.5 1.0 O B:HOH548 4.6 20.8 1.0 NE B:ARG262 4.7 16.4 1.0 NH1 B:ARG262 4.7 18.2 1.0

Chlorine binding site 4 out of 5 in the Crystal Structure of Ligand-Binding Domain of Campylobacter Jejuni Chemoreceptor TLP3 in Complex with Beta-Methylnorleucine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of Ligand-Binding Domain of Campylobacter Jejuni Chemoreceptor TLP3 in Complex with Beta-Methylnorleucine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl304 b:26.7 occ:1.00 O B:HOH610 2.6 29.4 1.0 OG B:SER129 2.9 12.2 1.0 NH2 B:ARG109 3.1 14.3 1.0 CG B:PRO138 3.6 17.6 1.0 CB B:SER129 3.6 11.5 1.0 CA B:SER129 3.6 11.4 1.0 CD B:PRO138 3.7 17.1 1.0 O B:LYS136 3.8 36.4 1.0 N B:GLN130 3.9 13.3 1.0 CG B:LYS106 3.9 17.7 0.5 O B:GLN130 3.9 23.3 1.0 N B:PRO138 4.0 18.1 1.0 CD B:LYS106 4.1 21.3 0.5 CZ B:ARG109 4.1 12.3 1.0 CG B:LYS106 4.1 16.9 0.5 C B:SER129 4.2 11.6 1.0 CB B:LYS106 4.2 14.1 0.5 CB B:LYS106 4.2 13.8 0.5 NE B:ARG109 4.2 11.1 1.0 CA B:PRO138 4.4 17.6 1.0 C B:MET137 4.5 19.7 1.0 O B:HOH607 4.6 54.1 1.0 CB B:PRO138 4.6 16.8 1.0 C B:GLN130 4.7 19.3 1.0 CA B:LYS106 4.8 10.9 0.5 CA B:LYS106 4.8 10.9 0.5 CD B:LYS106 4.8 18.7 0.5 O B:LEU128 4.8 14.6 1.0 CA B:MET137 4.8 24.4 1.0 N B:SER129 4.9 12.3 1.0 O2 B:SO4302 4.9 28.5 1.0 C B:LYS136 4.9 38.4 1.0 CA B:GLN130 4.9 15.9 1.0

Chlorine binding site 5 out of 5 in the Crystal Structure of Ligand-Binding Domain of Campylobacter Jejuni Chemoreceptor TLP3 in Complex with Beta-Methylnorleucine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of Ligand-Binding Domain of Campylobacter Jejuni Chemoreceptor TLP3 in Complex with Beta-Methylnorleucine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl305 b:57.2 occ:1.00 O B:HOH422 2.5 0.9 1.0 O B:HOH517 3.3 27.3 1.0 NH2 B:ARG69 3.9 24.0 0.5 NE2 B:GLN73 3.9 25.7 1.0 NE B:ARG69 4.1 32.6 0.5 NE B:ARG69 4.2 23.6 0.5 O B:HOH561 4.2 46.8 1.0 CE1 B:PHE270 4.3 29.0 1.0 OE1 B:GLN73 4.4 21.1 1.0 CZ B:ARG69 4.5 23.3 0.5 CD B:GLN73 4.6 19.1 1.0 O B:HOH521 4.6 28.4 1.0 NH2 B:ARG69 4.7 47.5 0.5 O B:HOH435 4.8 97.4 1.0 CD B:ARG69 4.8 23.5 0.5 CZ B:PHE270 4.8 27.9 1.0 CZ B:ARG69 4.9 38.6 0.5

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