Fluorine in PDB 3p2r: Crystal Structure of the Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate

The structure of Crystal Structure of the Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate, PDB code: 3p2r was solved by A.M.Weeks, S.M.Coyle, M.Jinek, J.A.Doudna, M.C.Y.Chang, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.44 / 2.46
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	62.250, 92.390, 50.270, 90.00, 101.97, 90.00
R / Rfree (%)	19.4 / 24

The binding sites of Fluorine atom in the Crystal Structure of the Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate (pdb code 3p2r). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 7 binding sites of Fluorine where determined in the Crystal Structure of the Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate, PDB code: 3p2r:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Fluorine binding site 1 out of 7 in the Crystal Structure of the Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate


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 Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate within 5.0Å range: probe atom residue distance (Å) B Occ A:F140 b:59.4 occ:1.00 F A:FAH140 0.0 59.4 1.0 CH3 A:FAH140 1.4 55.7 1.0 C A:FAH140 2.3 61.4 1.0 O A:FAH140 2.6 62.8 1.0 OXT B:FAH140 3.4 61.2 1.0 OXT A:FAH140 3.4 56.5 1.0 O B:FAH140 3.5 56.9 1.0 O B:PHE40 3.6 16.5 1.0 C B:FAH140 3.8 63.1 1.0 OG1 B:THR42 4.0 26.3 1.0 CG2 B:VAL39 4.0 32.8 1.0 O B:HOH154 4.0 36.4 1.0 N B:THR42 4.1 15.2 1.0 CE1 B:HIS76 4.1 28.0 1.0 CA B:ALA41 4.3 29.2 1.0 CG2 B:VAL23 4.4 28.4 1.0 ND1 B:HIS76 4.4 33.2 1.0 C B:PHE40 4.5 29.1 1.0 C B:ALA41 4.6 32.7 1.0 NE2 B:HIS76 4.7 22.3 1.0 OXT A:FAH143 4.8 56.5 1.0 F A:FAH143 4.8 67.9 1.0 N B:ALA41 4.8 22.7 1.0 O A:GLY69 4.9 31.5 1.0 CH3 A:FAH143 4.9 67.0 1.0 CG A:LEU68 4.9 27.1 1.0 CD1 A:LEU68 5.0 29.9 1.0

Fluorine binding site 2 out of 7 in the Crystal Structure of the Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate


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 Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate within 5.0Å range: probe atom residue distance (Å) B Occ A:F141 b:58.2 occ:1.00 F A:FAH141 0.0 58.2 1.0 CH3 A:FAH141 1.4 59.9 1.0 C A:FAH141 2.4 56.6 1.0 O A:FAH141 2.7 53.5 1.0 OXT A:FAH142 3.1 68.6 1.0 O A:HOH146 3.2 22.1 1.0 OXT A:FAH141 3.4 53.4 1.0 C A:FAH142 3.6 61.1 1.0 CB A:ALA79 3.7 30.3 1.0 CH3 A:FAH142 3.8 53.8 1.0 CA A:ALA79 3.8 28.4 1.0 CE1 A:HIS76 3.9 21.9 1.0 CD2 B:LEU68 4.1 33.4 1.0 CG2 A:VAL39 4.2 26.1 1.0 NE2 A:HIS76 4.3 20.9 1.0 ND1 A:HIS76 4.3 21.6 1.0 O A:FAH142 4.4 58.4 1.0 O A:ALA78 4.4 27.9 1.0 N A:ALA79 4.4 27.0 1.0 O A:PHE40 4.4 22.3 1.0 CG B:LEU68 4.5 28.3 1.0 C A:ALA78 4.6 22.4 1.0 CB B:LEU68 4.6 28.1 1.0 CZ B:PHE128 4.7 25.5 1.0 CB A:VAL39 4.8 28.8 1.0 CD2 A:HIS76 4.9 24.7 1.0 CG A:HIS76 4.9 26.2 1.0

Fluorine binding site 3 out of 7 in the Crystal Structure of the Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of the Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate within 5.0Å range: probe atom residue distance (Å) B Occ A:F142 b:52.8 occ:1.00 F A:FAH142 0.0 52.8 1.0 CH3 A:FAH142 1.4 53.8 1.0 C A:FAH142 2.4 61.1 1.0 O A:FAH142 2.6 58.4 1.0 N A:THR42 2.7 25.8 1.0 CH3 A:FAH144 2.7 60.8 1.0 O A:FAH144 3.0 58.2 1.0 OG1 A:THR42 3.0 21.3 1.0 C A:FAH144 3.3 56.2 1.0 CA A:ALA41 3.3 23.6 1.0 C A:ALA41 3.5 22.6 1.0 OXT A:FAH142 3.5 68.6 1.0 CB A:THR42 3.7 16.1 1.0 CG2 A:VAL23 3.7 25.5 1.0 CA A:THR42 3.8 17.7 1.0 OE1 B:GLU50 3.8 39.8 1.0 CB A:ALA41 3.9 15.5 1.0 F A:FAH144 4.0 70.9 1.0 O B:FAH141 4.0 57.6 1.0 OXT B:FAH141 4.2 52.8 1.0 OE2 B:GLU50 4.3 50.7 1.0 C B:FAH141 4.4 55.9 1.0 O A:PHE40 4.4 22.3 1.0 CD B:GLU50 4.5 45.8 1.0 OXT A:FAH144 4.5 59.7 1.0 N A:ALA41 4.5 15.6 1.0 O A:ALA41 4.7 29.7 1.0 N A:GLY43 4.7 27.9 1.0 CE1 A:HIS76 4.8 21.9 1.0 CB A:VAL23 4.8 32.0 1.0 C A:PHE40 4.8 26.6 1.0 C A:THR42 4.8 20.2 1.0 ND1 A:HIS76 4.9 21.6 1.0 CG1 A:VAL23 4.9 28.2 1.0

Fluorine binding site 4 out of 7 in the Crystal Structure of the Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of the Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate within 5.0Å range: probe atom residue distance (Å) B Occ A:F143 b:67.9 occ:1.00 F A:FAH143 0.0 67.9 1.0 CH3 A:FAH143 1.4 67.0 1.0 C A:FAH143 2.4 61.9 1.0 O A:FAH143 2.9 63.7 1.0 OE1 A:GLU50 3.3 26.8 1.0 OXT A:FAH140 3.3 56.5 1.0 OXT A:FAH143 3.3 56.5 1.0 C A:FAH140 3.4 61.4 1.0 CH3 A:FAH140 3.6 55.7 1.0 CG1 B:VAL23 4.0 25.6 1.0 CG2 B:VAL23 4.1 28.4 1.0 O A:FAH140 4.1 62.8 1.0 CB B:ALA41 4.1 27.5 1.0 CZ B:PHE33 4.2 30.8 1.0 CE2 B:PHE33 4.2 31.7 1.0 CD A:GLU50 4.2 31.5 1.0 N B:THR42 4.3 15.2 1.0 CA B:ALA41 4.5 29.2 1.0 CB B:VAL23 4.5 29.0 1.0 CD1 B:LEU26 4.7 26.2 1.0 CE1 B:PHE33 4.8 27.3 1.0 F A:FAH140 4.8 59.4 1.0 CB A:GLU50 4.9 17.4 1.0 C B:ALA41 4.9 32.7 1.0 OE2 A:GLU50 4.9 42.0 1.0 CD2 B:PHE33 4.9 32.9 1.0 CB B:THR42 4.9 24.4 1.0 CA B:VAL23 4.9 26.0 1.0 OG1 B:THR42 5.0 26.3 1.0

Fluorine binding site 5 out of 7 in the Crystal Structure of the Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of the Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate within 5.0Å range: probe atom residue distance (Å) B Occ A:F144 b:70.9 occ:1.00 F A:FAH144 0.0 70.9 1.0 CH3 A:FAH144 1.4 60.8 1.0 C A:FAH144 2.4 56.2 1.0 OXT A:FAH144 2.6 59.7 1.0 CE2 A:PHE33 2.7 45.6 1.0 O B:FAH141 2.9 57.6 1.0 CZ A:PHE33 3.2 46.3 1.0 CG1 A:VAL23 3.4 28.2 1.0 CD2 A:PHE33 3.5 48.5 1.0 O A:FAH144 3.5 58.2 1.0 CD1 A:LEU26 3.9 23.0 1.0 F A:FAH142 4.0 52.8 1.0 C B:FAH141 4.1 55.9 1.0 CE1 A:PHE33 4.3 44.4 1.0 CB A:VAL23 4.3 32.0 1.0 OE1 B:GLU50 4.4 39.8 1.0 O A:VAL23 4.4 23.5 1.0 CG2 A:VAL23 4.5 25.5 1.0 CB A:ALA41 4.5 15.5 1.0 CB A:LEU26 4.5 34.8 1.0 CG A:PHE33 4.5 46.8 1.0 CD B:GLU50 4.5 45.8 1.0 CA A:VAL23 4.5 31.0 1.0 OE2 B:GLU50 4.6 50.7 1.0 CA B:GLY47 4.7 21.1 1.0 CG A:LEU26 4.8 32.9 1.0 O B:GLY47 4.8 24.7 1.0 CD1 A:PHE33 4.8 40.5 1.0 OXT B:FAH141 4.9 52.8 1.0 C A:VAL23 4.9 22.9 1.0 CB B:GLU50 4.9 25.5 1.0 CH3 A:FAH142 5.0 53.8 1.0

Fluorine binding site 6 out of 7 in the Crystal Structure of the Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of the Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate within 5.0Å range: probe atom residue distance (Å) B Occ B:F140 b:57.3 occ:1.00 F B:FAH140 0.0 57.3 1.0 CH3 B:FAH140 1.4 61.9 1.0 C B:FAH140 2.4 63.1 1.0 O B:HIS76 2.6 30.4 1.0 O B:FAH140 2.6 56.9 1.0 CG2 A:THR70 3.4 21.8 1.0 OXT B:FAH140 3.5 61.2 1.0 C B:HIS76 3.6 32.0 1.0 C B:THR77 3.7 26.5 1.0 CA B:THR77 3.7 34.8 1.0 O A:GLY69 3.9 31.5 1.0 N B:ALA78 4.0 25.3 1.0 O B:THR77 4.0 31.7 1.0 N B:THR77 4.1 35.2 1.0 CD2 A:LEU68 4.1 26.6 1.0 CB A:LEU68 4.2 32.4 1.0 CG A:LEU68 4.2 27.1 1.0 O B:HOH171 4.3 36.3 1.0 CB A:THR70 4.3 31.1 1.0 CA A:THR70 4.4 34.8 1.0 CA B:ALA78 4.6 29.9 1.0 C A:GLY69 4.7 28.0 1.0 C B:ALA78 4.8 33.4 1.0 CA B:HIS76 4.9 28.0 1.0 CB B:HIS76 5.0 27.1 1.0 N A:THR70 5.0 30.8 1.0

Fluorine binding site 7 out of 7 in the Crystal Structure of the Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 7 of Crystal Structure of the Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate within 5.0Å range: probe atom residue distance (Å) B Occ B:F141 b:59.7 occ:1.00 F B:FAH141 0.0 59.7 1.0 CH3 B:FAH141 1.4 57.5 1.0 C B:FAH141 2.4 55.9 1.0 CD1 A:PHE36 2.7 45.9 1.0 CE1 A:PHE36 2.9 41.9 1.0 CG A:PHE36 2.9 41.8 1.0 O B:FAH141 2.9 57.6 1.0 CZ A:PHE36 3.2 40.6 1.0 CD2 A:PHE36 3.2 42.9 1.0 OXT B:FAH141 3.2 52.8 1.0 CE2 A:PHE36 3.3 48.2 1.0 O B:SER67 3.7 26.4 1.0 CB A:PHE36 3.7 33.4 1.0 CG1 A:VAL23 4.0 28.2 1.0 NH2 B:ARG120 4.4 34.2 1.0 CG2 A:VAL23 4.7 25.5 1.0 CE1 A:PHE33 4.8 44.4 1.0 CD1 A:PHE33 4.8 40.5 1.0 CB A:VAL23 4.8 32.0 1.0 C B:SER67 4.9 24.3 1.0 OXT A:FAH142 4.9 68.6 1.0

A.M.Weeks, S.M.Coyle, M.Jinek, J.A.Doudna, M.C.Chang. Structural and Biochemical Studies of A Fluoroacetyl-Coa-Specific Thioesterase Reveal A Molecular Basis For Fluorine Selectivity. Biochemistry V. 49 9269 2010.
ISSN: ISSN 0006-2960
PubMed: 20836570
DOI: 10.1021/BI101102U