Chlorine in PDB 6qks: Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - TYR219PHE - Apo

The structure of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - TYR219PHE - Apo, PDB code: 6qks was solved by P.Mehrabi, T.H.Kim, R.S.Prosser, E.F.Pai, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	18.80 / 1.60
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.880, 78.090, 85.060, 90.00, 103.37, 90.00
R / Rfree (%)	19.8 / 24.2

The binding sites of Chlorine atom in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - TYR219PHE - Apo (pdb code 6qks). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - TYR219PHE - Apo, PDB code: 6qks:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - TYR219PHE - Apo


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 the Fluoroacetate Dehalogenase RPA1163 - TYR219PHE - Apo within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:24.1 occ:0.90 O A:HOH545 2.9 31.6 1.0 O A:HOH673 3.1 26.5 1.0 NH1 A:ARG114 3.2 15.9 1.0 N A:LEU136 3.3 18.4 1.0 CA A:ILE135 4.0 18.8 1.0 O A:LEU136 4.0 18.3 1.0 CA A:ALA254 4.0 25.2 1.0 CB A:LEU136 4.1 20.1 1.0 CG2 A:ILE253 4.1 28.8 1.0 C A:ILE135 4.1 19.2 1.0 CA A:LEU136 4.1 16.3 1.0 CG A:LEU136 4.3 21.7 1.0 CZ A:ARG114 4.3 16.8 1.0 CB A:ALA254 4.4 23.9 1.0 N A:ALA254 4.4 27.5 1.0 C A:LEU136 4.5 18.5 1.0 CB A:ILE135 4.6 17.7 1.0 CD2 A:TYR141 4.6 28.1 1.0 CB A:TYR141 4.6 22.1 1.0 NH2 A:ARG114 4.7 16.9 1.0 CZ2 A:TRP156 4.7 22.4 1.0 C A:ILE253 4.7 29.0 1.0 CD1 A:LEU136 4.8 25.7 1.0 O A:ASP134 4.8 22.0 1.0 O A:ILE253 4.9 31.1 1.0 CB A:ILE253 5.0 29.3 1.0

Chlorine binding site 2 out of 4 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - TYR219PHE - Apo


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 the Fluoroacetate Dehalogenase RPA1163 - TYR219PHE - Apo within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:26.6 occ:0.70 NE A:ARG114 2.9 13.5 1.0 O A:HOH688 3.0 33.5 1.0 OD1 A:ASP110 3.1 22.0 1.0 NH1 A:ARG114 3.2 15.9 1.0 NH1 A:ARG111 3.4 17.6 1.0 CG A:ASP110 3.5 22.6 1.0 CZ A:ARG114 3.5 16.8 1.0 O A:HOH524 3.6 30.5 1.0 O A:HOH673 3.6 26.5 1.0 CD A:ARG111 3.6 21.9 1.0 OD2 A:ASP110 3.7 19.5 1.0 CZ2 A:TRP156 3.9 22.4 1.0 C A:ASP110 3.9 17.1 1.0 CA A:ASP110 4.0 18.0 1.0 CD A:ARG114 4.0 14.7 1.0 N A:ARG111 4.0 18.5 1.0 CB A:ASP110 4.3 16.3 1.0 CZ A:ARG111 4.4 19.9 1.0 O A:ASP110 4.4 15.8 1.0 NE A:ARG111 4.4 22.4 1.0 NE1 A:TRP156 4.5 21.9 1.0 CE2 A:TRP156 4.5 21.6 1.0 CG2 A:ILE135 4.6 19.6 1.0 CA A:ARG111 4.6 17.9 1.0 CG A:ARG111 4.8 19.8 1.0 CG A:ARG114 4.8 13.5 1.0 CH2 A:TRP156 4.8 19.7 1.0 NH2 A:ARG114 4.8 16.9 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - TYR219PHE - Apo


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 the Fluoroacetate Dehalogenase RPA1163 - TYR219PHE - Apo within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:30.0 occ:1.00 O A:HOH678 2.4 26.0 1.0 N A:GLY-1 2.4 28.4 1.0 O A:GLY-1 2.6 31.9 1.0 C A:GLY-1 3.3 35.1 1.0 CA A:GLY-1 3.4 30.1 1.0 O A:HOH587 4.2 28.8 1.0 N A:HIS0 4.6 31.1 1.0 O A:HOH706 4.8 24.6 1.0

Chlorine binding site 4 out of 4 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - TYR219PHE - Apo


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 the Fluoroacetate Dehalogenase RPA1163 - TYR219PHE - Apo within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:37.9 occ:1.00 NE B:ARG114 2.9 17.9 1.0 OD2 B:ASP110 3.2 18.4 1.0 O B:HOH655 3.2 16.8 1.0 CG B:ASP110 3.3 19.4 1.0 O B:HOH601 3.4 23.2 1.0 NH1 B:ARG114 3.4 19.3 1.0 OD1 B:ASP110 3.4 18.3 1.0 CZ B:ARG114 3.6 18.1 1.0 C B:ASP110 3.6 17.5 1.0 NH1 B:ARG111 3.7 19.1 1.0 CA B:ASP110 3.7 18.9 1.0 CD B:ARG111 3.8 18.8 1.0 N B:ARG111 3.8 18.7 1.0 CD B:ARG114 3.9 19.1 1.0 CZ2 B:TRP156 4.0 20.5 1.0 CB B:ASP110 4.1 20.5 1.0 O B:ASP110 4.1 17.5 1.0 CG2 B:ILE135 4.4 19.6 1.0 CA B:ARG111 4.5 15.2 1.0 CZ B:ARG111 4.5 19.8 1.0 NE B:ARG111 4.6 18.0 1.0 CG B:ARG114 4.6 16.3 1.0 NE1 B:TRP156 4.7 21.0 1.0 CE2 B:TRP156 4.7 22.4 1.0 CG B:ARG111 4.8 19.0 1.0 NH2 B:ARG114 4.9 17.6 1.0 CH2 B:TRP156 4.9 18.8 1.0

P.Mehrabi, C.Di Pietrantonio, T.H.Kim, A.Sljoka, K.Taverner, C.Ing, N.Kruglyak, R.Pomes, E.F.Pai, R.S.Prosser. Substrate-Based Allosteric Regulation of A Homodimeric Enzyme. J.Am.Chem.Soc. V. 141 11540 2019.
ISSN: ESSN 1520-5126
PubMed: 31188575
DOI: 10.1021/JACS.9B03703