Fluorine in PDB 6wkj: Crystal Structure of Pentalenene Synthase Mutant F76H Complexed with 12,13-Difluorofarnesyl Diphosphate

All present enzymatic activity of Crystal Structure of Pentalenene Synthase Mutant F76H Complexed with 12,13-Difluorofarnesyl Diphosphate:
4.2.3.7;

The structure of Crystal Structure of Pentalenene Synthase Mutant F76H Complexed with 12,13-Difluorofarnesyl Diphosphate, PDB code: 6wkj was solved by R.Prem Kumar, J.O.Matos, D.D.Oprian, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	19.99 / 2.30
Space group	P 63
Cell size a, b, c (Å), α, β, γ (°)	182.026, 182.026, 56.425, 90.00, 90.00, 120.00
R / Rfree (%)	21.1 / 24.6

The binding sites of Fluorine atom in the Crystal Structure of Pentalenene Synthase Mutant F76H Complexed with 12,13-Difluorofarnesyl Diphosphate (pdb code 6wkj). 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 Pentalenene Synthase Mutant F76H Complexed with 12,13-Difluorofarnesyl Diphosphate, PDB code: 6wkj:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of Pentalenene Synthase Mutant F76H Complexed with 12,13-Difluorofarnesyl Diphosphate


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 Pentalenene Synthase Mutant F76H Complexed with 12,13-Difluorofarnesyl Diphosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:87.0 occ:1.00 F1 A:FDF401 0.0 87.0 1.0 C15 A:FDF401 1.4 83.6 1.0 F2 A:FDF401 2.3 90.4 1.0 C13 A:FDF401 2.4 83.6 1.0 C14 A:FDF401 2.8 85.3 1.0 CG A:LEU72 3.1 38.1 1.0 CD1 A:LEU72 3.1 36.2 1.0 CB A:HIS76 3.2 40.8 1.0 O A:LEU72 3.4 42.7 1.0 CD2 A:LEU72 3.6 35.8 1.0 C12 A:FDF401 3.6 72.4 1.0 CE A:MET73 3.9 40.2 1.0 CG A:HIS76 3.9 45.5 1.0 C A:LEU72 4.0 42.2 1.0 OG1 A:THR182 4.1 37.6 1.0 C11 A:FDF401 4.2 71.7 1.0 ND1 A:HIS76 4.3 47.8 1.0 CA A:HIS76 4.4 45.6 1.0 CH2 A:TRP143 4.4 41.2 1.0 CB A:LEU72 4.4 36.5 1.0 N A:MET73 4.6 41.4 1.0 N A:HIS76 4.7 39.8 1.0 CA A:LEU72 4.7 41.2 1.0 CA A:MET73 4.8 39.0 1.0 CD2 A:HIS76 4.8 47.7 1.0 SD A:MET73 4.8 42.3 1.0 O A:GLY178 4.9 44.8 1.0 C9 A:FDF401 5.0 70.4 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of Pentalenene Synthase Mutant F76H Complexed with 12,13-Difluorofarnesyl Diphosphate


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 Pentalenene Synthase Mutant F76H Complexed with 12,13-Difluorofarnesyl Diphosphate within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:90.4 occ:1.00 F2 A:FDF401 0.0 90.4 1.0 C14 A:FDF401 1.4 85.3 1.0 F1 A:FDF401 2.3 87.0 1.0 C13 A:FDF401 2.4 83.6 1.0 C15 A:FDF401 2.8 83.6 1.0 CE2 A:TYR146 3.6 53.7 1.0 CH2 A:TRP143 3.6 41.2 1.0 C12 A:FDF401 3.7 72.4 1.0 ND1 A:HIS76 3.7 47.8 1.0 CZ3 A:TRP143 3.7 44.1 1.0 O A:GLY178 3.9 44.8 1.0 CZ A:TYR146 3.9 60.7 1.0 CB A:HIS76 3.9 40.8 1.0 OH A:TYR146 4.0 57.0 1.0 CG A:HIS76 4.0 45.5 1.0 CA A:GLY178 4.1 50.9 1.0 CD2 A:TYR146 4.2 54.5 1.0 CB A:PRO181 4.3 37.8 1.0 CD1 A:LEU72 4.5 36.2 1.0 C A:GLY178 4.5 52.0 1.0 CG A:PRO181 4.5 36.7 1.0 CE1 A:HIS76 4.6 62.3 1.0 OG1 A:THR182 4.6 37.6 1.0 CE1 A:TYR146 4.7 50.1 1.0 CZ2 A:TRP143 4.8 43.9 1.0 C11 A:FDF401 4.9 71.7 1.0 CE3 A:TRP143 4.9 41.1 1.0 CG A:LEU72 5.0 38.1 1.0 CG A:TYR146 5.0 49.0 1.0 CA A:HIS76 5.0 45.6 1.0

J.O.Matos, R.P.Kumar, A.C.Ma, M.Patterson, I.J.Krauss, D.D.Oprian. Mechanism Underlying Anti-Markovnikov Addition in the Reaction of Pentalenene Synthase. Biochemistry V. 59 3271 2020.
ISSN: ISSN 0006-2960
PubMed: 32786410
DOI: 10.1021/ACS.BIOCHEM.0C00518