Chlorine in PDB 6qku: Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - TYR219PHE - Chloroacetate Soaked 2HR

The structure of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - TYR219PHE - Chloroacetate Soaked 2HR, PDB code: 6qku 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)	19.58 / 1.51
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.830, 79.550, 84.980, 90.00, 103.31, 90.00
R / Rfree (%)	17.4 / 20.2

The binding sites of Chlorine atom in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - TYR219PHE - Chloroacetate Soaked 2HR (pdb code 6qku). 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 - Chloroacetate Soaked 2HR, PDB code: 6qku:
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 - Chloroacetate Soaked 2HR


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 - Chloroacetate Soaked 2HR within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl401 b:16.6 occ:0.73 CL1 A:R3W401 0.0 16.6 0.7 C2 A:R3W401 1.8 15.8 0.7 C1 A:R3W401 2.7 15.7 0.7 O1 A:R3W401 2.9 15.2 0.7 O A:HOH647 3.2 26.9 1.0 NZ A:LYS152 3.3 20.6 1.0 CD2 A:TRP185 3.4 17.1 1.0 C A:GLY252 3.4 18.2 0.8 O A:GLY252 3.5 15.8 0.8 CE3 A:TRP185 3.5 24.0 1.0 CA A:GLY252 3.5 20.9 0.8 CG A:TRP185 3.6 15.9 1.0 CE A:LYS152 3.9 20.8 1.0 O2 A:R3W401 3.9 13.9 0.7 CB A:HIS280 3.9 13.2 1.0 CB A:TRP185 3.9 21.1 1.0 OD1 A:ASP134 4.0 15.4 1.0 CE2 A:TRP185 4.1 17.7 1.0 N A:ILE253 4.1 22.0 0.9 CZ3 A:TRP185 4.2 22.2 1.0 ND1 A:HIS280 4.2 12.8 1.0 CG A:HIS280 4.3 11.7 1.0 CD1 A:TRP185 4.3 18.6 1.0 NE1 A:TRP185 4.6 19.7 1.0 CA A:HIS280 4.6 13.5 1.0 O A:SER251 4.6 24.3 1.0 CZ2 A:TRP185 4.7 16.9 1.0 CH2 A:TRP185 4.7 19.3 1.0 N A:HIS280 4.7 15.4 1.0 N A:GLY252 4.8 18.6 0.8 O A:TRP185 4.8 18.4 1.0 CA A:ILE253 4.9 22.1 0.9 CA A:TRP185 5.0 18.9 1.0

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


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 - Chloroacetate Soaked 2HR within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:12.3 occ:0.65 CL1 A:R3W402 0.0 12.3 0.7 C2 A:GOA403 1.6 11.1 0.3 C2 A:R3W402 1.8 10.8 0.7 O2 A:GOA403 2.4 9.3 0.3 C1 A:R3W402 2.7 13.5 0.7 C1 A:GOA403 2.9 13.4 0.3 O1 A:R3W402 3.0 13.3 0.7 NE1 A:TRP156 3.3 10.6 1.0 O12 A:GOA403 3.4 12.3 0.3 CH2 A:TRP185 3.6 19.3 1.0 CZ3 A:TRP185 3.7 22.2 1.0 O A:HOH501 3.7 18.8 1.0 CE2 A:TRP156 3.8 9.6 1.0 O2 A:R3W402 3.8 11.0 0.7 O11 A:GOA403 3.9 10.6 0.3 CZ2 A:TRP156 3.9 12.9 1.0 O2 A:R3W401 4.1 13.9 0.7 CG2 A:ILE153 4.1 15.3 1.0 CE1 A:TYR141 4.1 25.3 1.0 CD1 A:TRP156 4.3 10.2 1.0 CE1 A:HIS155 4.4 13.6 1.0 O A:HOH545 4.4 19.0 1.0 CD1 A:TYR141 4.4 17.4 1.0 NH1 A:ARG114 4.5 10.6 1.0 CD1 A:ILE153 4.5 17.6 1.0 O A:HOH570 4.5 12.7 1.0 OD2 A:ASP110 4.7 10.3 1.0 NE2 A:HIS155 4.7 17.8 1.0 C1 A:R3W401 4.9 15.7 0.7 CZ2 A:TRP185 4.9 16.9 1.0 CD2 A:TRP156 5.0 7.8 1.0 CE3 A:TRP185 5.0 24.0 1.0

Chlorine binding site 3 out of 4 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - TYR219PHE - Chloroacetate Soaked 2HR


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 - Chloroacetate Soaked 2HR within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl401 b:18.8 occ:0.69 NE B:ARG114 2.9 7.2 1.0 NH1 B:ARG114 3.3 7.7 1.0 OD2 B:ASP110 3.3 12.2 1.0 O B:HOH712 3.3 25.2 1.0 CG B:ASP110 3.5 8.3 1.0 O B:HOH605 3.5 20.2 1.0 NH1 B:ARG111 3.5 8.4 1.0 CZ B:ARG114 3.5 7.8 1.0 OD1 B:ASP110 3.6 6.8 1.0 CD B:ARG111 3.8 7.5 1.0 O B:HOH572 3.8 21.8 1.0 C B:ASP110 3.9 9.1 1.0 CZ2 B:TRP156 4.0 9.6 1.0 CA B:ASP110 4.0 7.1 1.0 CD B:ARG114 4.0 6.2 1.0 N B:ARG111 4.0 6.7 1.0 CB B:ASP110 4.3 8.8 1.0 O B:ASP110 4.4 6.6 1.0 CZ B:ARG111 4.5 8.9 1.0 CG2 B:ILE135 4.5 8.1 1.0 NE B:ARG111 4.5 9.5 1.0 NE1 B:TRP156 4.6 12.3 1.0 CE2 B:TRP156 4.6 9.0 1.0 CA B:ARG111 4.7 7.4 1.0 CG B:ARG114 4.8 6.6 1.0 NH2 B:ARG114 4.8 8.0 1.0 CH2 B:TRP156 4.9 9.3 1.0 CG B:ARG111 4.9 5.0 1.0

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


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 - Chloroacetate Soaked 2HR within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:14.3 occ:0.53 CZ B:TYR141 1.1 11.2 0.4 OH B:TYR141 1.4 19.5 0.4 CE2 B:TYR141 1.5 12.1 0.4 CE1 B:TYR141 2.2 16.4 0.4 CD2 B:TYR141 2.6 13.6 0.4 NH1 B:ARG114 3.0 7.7 1.0 CD1 B:TYR141 3.1 12.3 0.4 O B:HOH572 3.2 21.8 1.0 N B:LEU136 3.2 9.0 1.0 CG B:TYR141 3.3 11.5 0.4 O B:LEU136 3.8 7.6 1.0 CA B:ILE135 3.9 7.0 1.0 C B:ILE135 4.0 10.1 1.0 CA B:LEU136 4.1 9.0 1.0 CB B:LEU136 4.1 11.1 1.0 CZ B:ARG114 4.2 7.8 1.0 CA B:ALA254 4.2 19.7 0.6 C B:LEU136 4.3 8.3 1.0 CG B:LEU136 4.4 12.3 1.0 CB B:ILE135 4.4 6.1 1.0 CG2 B:ILE253 4.4 17.6 0.8 CB B:ALA254 4.5 11.3 0.6 NH2 B:ARG114 4.5 8.0 1.0 N B:ALA254 4.6 22.8 0.6 CZ2 B:TRP156 4.7 9.6 1.0 O B:ASP134 4.7 11.3 1.0 CB B:TYR141 4.7 11.8 0.4 CB B:TYR141 4.8 11.9 0.6 O B:HOH712 4.8 25.2 1.0 C B:ILE253 4.9 24.5 0.8 CG2 B:ILE135 4.9 8.1 1.0 CD2 B:TYR141 4.9 11.6 0.6 CH2 B:TRP156 5.0 9.3 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