Fluorine in PDB 3p3i: Crystal Structure of the F36A Mutant of the Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate and Coa

The structure of Crystal Structure of the F36A Mutant of the Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate and Coa, PDB code: 3p3i 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)	72.48 / 2.00
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	141.556, 89.008, 71.202, 90.00, 118.10, 90.00
R / Rfree (%)	21.8 / 25.2

The binding sites of Fluorine atom in the Crystal Structure of the F36A Mutant of the Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate and Coa (pdb code 3p3i). 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 F36A Mutant of the Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate and Coa, PDB code: 3p3i:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of the F36A Mutant of the Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate and Coa


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 F36A Mutant of the Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate and Coa within 5.0Å range: probe atom residue distance (Å) B Occ A:F140 b:56.8 occ:1.00 F A:FAH140 0.0 56.8 1.0 CH3 A:FAH140 1.4 58.1 1.0 C A:FAH140 2.6 59.1 1.0 O A:FAH140 2.9 58.8 1.0 OE2 A:GLU50 3.1 27.4 1.0 NH2 A:ARG120 3.3 20.1 1.0 OXT A:FAH140 3.7 60.0 1.0 CG1 B:VAL23 4.1 23.5 1.0 N A:GLY69 4.1 18.3 1.0 O A:SER67 4.1 22.7 1.0 CD A:GLU50 4.2 23.5 1.0 CG2 B:VAL23 4.2 29.6 1.0 CZ A:ARG120 4.3 19.9 1.0 CA A:LEU68 4.3 24.1 1.0 NH1 A:ARG120 4.3 22.8 1.0 CD1 A:LEU68 4.4 36.9 1.0 C A:LEU68 4.6 23.2 1.0 CE1 B:PHE33 4.6 28.7 1.0 OE1 A:GLU50 4.7 31.4 1.0 CB B:VAL23 4.8 27.7 1.0 CZ B:PHE33 5.0 27.9 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of the F36A Mutant of the Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate and Coa


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 F36A Mutant of the Fluoroacetyl-Coa-Specific Thioesterase Flk in Complex with Fluoroacetate and Coa within 5.0Å range: probe atom residue distance (Å) B Occ C:F140 b:61.2 occ:1.00 F C:FAH140 0.0 61.2 1.0 CH3 C:FAH140 1.4 61.4 1.0 O C:HOH271 1.8 30.0 1.0 C C:FAH140 2.5 60.5 1.0 OE2 C:GLU50 2.8 27.2 1.0 O C:FAH140 2.9 61.6 1.0 NH2 C:ARG120 3.1 21.0 1.0 OXT C:FAH140 3.5 58.1 1.0 O C:HOH249 3.5 42.5 1.0 N C:GLY69 3.7 20.6 1.0 NH1 C:ARG120 3.9 18.2 1.0 CZ C:ARG120 4.0 20.9 1.0 CD C:GLU50 4.0 28.5 1.0 O C:SER67 4.0 22.2 1.0 CA C:LEU68 4.0 24.4 1.0 CD1 C:LEU68 4.1 31.1 1.0 C C:LEU68 4.3 24.2 1.0 CG2 D:VAL23 4.5 29.4 1.0 CA C:GLY69 4.6 22.3 1.0 OE1 C:GLU50 4.7 35.7 1.0 C C:SER67 4.8 23.1 1.0 CB C:LEU68 4.8 28.6 1.0 CG1 D:VAL23 4.9 25.8 1.0 N C:LEU68 4.9 19.9 1.0 CB C:GLU50 4.9 20.1 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