Fluorine in PDB 6qkw: Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - TYR219PHE - Fluoroacetate Soaked 2HR

The structure of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - TYR219PHE - Fluoroacetate Soaked 2HR, PDB code: 6qkw 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)	28.65 / 1.51
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	41.750, 79.370, 85.010, 90.00, 103.01, 90.00
R / Rfree (%)	16.9 / 19.5

The structure of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - TYR219PHE - Fluoroacetate Soaked 2HR also contains other interesting chemical elements:

Chlorine

(Cl)

1 atom

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

Fluorine binding site 1 out of 2 in the Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - TYR219PHE - Fluoroacetate Soaked 2HR


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - TYR219PHE - Fluoroacetate Soaked 2HR within 5.0Å range: probe atom residue distance (Å) B Occ B:F401 b:9.8 occ:0.68 F B:FAH401 0.0 9.8 0.7 CH3 B:FAH401 1.4 11.6 0.7 C2 B:GOA403 1.8 10.5 0.3 C B:FAH401 2.4 9.6 0.7 C1 B:GOA403 2.6 9.4 0.3 OXT B:FAH401 2.7 10.2 0.7 O12 B:GOA403 2.7 10.3 0.3 O2 B:GOA403 3.0 10.1 0.3 NE1 B:TRP156 3.1 8.8 1.0 CZ3 B:TRP185 3.3 9.0 0.7 CH2 B:TRP185 3.3 9.7 0.7 O B:FAH401 3.6 7.6 0.7 CE1 B:HIS155 3.7 11.8 1.0 O11 B:GOA403 3.8 7.3 0.3 NE2 B:HIS155 3.9 15.9 1.0 OD1 B:ASP110 3.9 9.7 1.0 CE2 B:TRP156 4.0 9.3 1.0 CD1 B:TRP156 4.1 9.6 1.0 CZ2 B:TRP156 4.3 9.4 1.0 CE3 B:TRP185 4.6 9.4 0.7 CE2 B:TYR141 4.6 12.1 0.2 CZ2 B:TRP185 4.7 7.6 0.7 CG B:ASP110 4.9 8.3 1.0 NH1 B:ARG114 4.9 8.0 1.0 ND1 B:HIS155 5.0 14.4 1.0 NE2 B:HIS280 5.0 10.4 1.0 O B:FAH402 5.0 19.2 1.0

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


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of the Fluoroacetate Dehalogenase RPA1163 - TYR219PHE - Fluoroacetate Soaked 2HR within 5.0Å range: probe atom residue distance (Å) B Occ B:F402 b:18.7 occ:1.00 F B:FAH402 0.0 18.7 1.0 CH3 B:FAH402 1.4 15.6 1.0 C B:FAH402 2.4 18.6 1.0 OXT B:FAH402 2.6 18.5 1.0 NZ B:LYS152 3.2 20.3 1.0 C B:GLY252 3.2 20.7 1.0 O B:GLY252 3.2 20.6 1.0 CA B:GLY252 3.4 19.7 1.0 CE3 B:TRP185 3.5 9.4 0.7 CD2 B:TRP185 3.5 11.6 0.7 O B:FAH402 3.5 19.2 1.0 CG B:TRP185 3.7 9.4 0.7 N B:ILE253 3.7 18.9 1.0 CE B:LYS152 3.9 16.5 1.0 OD2 B:ASP134 3.9 13.5 1.0 CB B:TRP185 3.9 13.1 0.7 CB B:HIS280 4.0 10.9 1.0 CZ3 B:TRP185 4.2 9.0 0.7 CE2 B:TRP185 4.2 11.1 0.7 ND1 B:HIS280 4.3 12.4 1.0 CG B:HIS280 4.4 10.6 1.0 CD1 B:TRP185 4.5 8.8 0.7 CA B:ILE253 4.5 18.3 1.0 CB B:TRP185 4.5 13.5 0.3 O B:SER251 4.7 18.8 1.0 CA B:HIS280 4.7 11.1 1.0 NE1 B:TRP185 4.7 10.7 0.7 N B:GLY252 4.7 21.4 1.0 CH2 B:TRP185 4.8 9.7 0.7 CZ2 B:TRP185 4.8 7.6 0.7 N B:HIS280 4.9 11.9 1.0 O B:TRP185 4.9 14.6 0.3

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