Fluorine in PDB 6n3z: Crystal Structure of An Epoxide Hydrolase From Trichoderma Reesei in Complex with Inhibitor 4

The structure of Crystal Structure of An Epoxide Hydrolase From Trichoderma Reesei in Complex with Inhibitor 4, PDB code: 6n3z was solved by G.S.De Oliveira, P.P.Adriani, J.A.Ribeiro, C.Morisseau, B.D.Hammock, M.V.Dias, F.S.Chambergo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	38.06 / 2.24
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.527, 77.635, 86.827, 90.00, 90.00, 90.00
R / Rfree (%)	20.2 / 26.1

The binding sites of Fluorine atom in the Crystal Structure of An Epoxide Hydrolase From Trichoderma Reesei in Complex with Inhibitor 4 (pdb code 6n3z). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 3 binding sites of Fluorine where determined in the Crystal Structure of An Epoxide Hydrolase From Trichoderma Reesei in Complex with Inhibitor 4, PDB code: 6n3z:
Jump to Fluorine binding site number: 1; 2; 3;

Fluorine binding site 1 out of 3 in the Crystal Structure of An Epoxide Hydrolase From Trichoderma Reesei in Complex with Inhibitor 4


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 An Epoxide Hydrolase From Trichoderma Reesei in Complex with Inhibitor 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:39.6 occ:1.00 F24 A:KC4401 0.0 39.6 1.0 C23 A:KC4401 1.4 40.5 1.0 F26 A:KC4401 2.2 47.7 1.0 F25 A:KC4401 2.2 40.3 1.0 O22 A:KC4401 2.3 41.6 1.0 C21 A:KC4401 2.3 34.5 1.0 C20 A:KC4401 2.8 34.3 1.0 C27 A:KC4401 2.9 31.2 1.0 C19 A:KC4401 3.7 28.6 1.0 C28 A:KC4401 3.8 35.2 1.0 CB A:HIS313 3.8 29.2 1.0 CG A:HIS313 3.8 29.1 1.0 CD2 A:HIS313 3.9 29.3 1.0 C18 A:KC4401 4.1 34.1 1.0 ND1 A:HIS313 4.5 26.8 1.0 CB A:ALA288 4.5 29.8 1.0 NE2 A:HIS313 4.7 26.4 1.0 CE2 A:PHE205 4.7 30.4 1.0 CE1 A:HIS313 5.0 29.1 1.0

Fluorine binding site 2 out of 3 in the Crystal Structure of An Epoxide Hydrolase From Trichoderma Reesei in Complex with Inhibitor 4


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 An Epoxide Hydrolase From Trichoderma Reesei in Complex with Inhibitor 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:40.3 occ:1.00 F25 A:KC4401 0.0 40.3 1.0 C23 A:KC4401 1.4 40.5 1.0 F24 A:KC4401 2.2 39.6 1.0 O22 A:KC4401 2.2 41.6 1.0 F26 A:KC4401 2.3 47.7 1.0 C21 A:KC4401 3.3 34.5 1.0 O A:MET193 3.7 26.4 1.0 C20 A:KC4401 3.8 34.3 1.0 CE A:MET193 3.9 28.7 1.0 CD2 A:PHE205 4.0 27.7 1.0 C27 A:KC4401 4.3 31.2 1.0 NE1 A:TRP314 4.3 27.8 1.0 CE2 A:PHE205 4.4 30.4 1.0 C A:MET193 4.6 27.0 1.0 CG A:PHE205 4.7 28.9 1.0 CA A:MET193 4.8 27.3 1.0 CZ2 A:TRP314 4.9 28.5 1.0 CE2 A:TRP314 4.9 27.1 1.0

Fluorine binding site 3 out of 3 in the Crystal Structure of An Epoxide Hydrolase From Trichoderma Reesei in Complex with Inhibitor 4


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 An Epoxide Hydrolase From Trichoderma Reesei in Complex with Inhibitor 4 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:47.7 occ:1.00 F26 A:KC4401 0.0 47.7 1.0 C23 A:KC4401 1.4 40.5 1.0 F24 A:KC4401 2.2 39.6 1.0 F25 A:KC4401 2.3 40.3 1.0 O22 A:KC4401 2.3 41.6 1.0 C21 A:KC4401 3.1 34.5 1.0 CE2 A:PHE205 3.2 30.4 1.0 CD2 A:PHE205 3.3 27.7 1.0 C27 A:KC4401 3.4 31.2 1.0 CG2 A:THR207 4.1 27.8 1.0 C20 A:KC4401 4.2 34.3 1.0 CZ A:PHE205 4.4 29.7 1.0 CG A:PHE205 4.5 28.9 1.0 C28 A:KC4401 4.6 35.2 1.0 CB A:ALA288 5.0 29.8 1.0

G.S.De Oliveira, P.P.Adriani, J.A.Ribeiro, C.Morisseau, B.D.Hammock, M.V.B.Dias, F.S.Chambergo. The Molecular Structure of An Epoxide Hydrolase From Trichoderma Reesei in Complex with Urea or Amide-Based Inhibitors. Int. J. Biol. Macromol. V. 129 653 2019.
ISSN: ISSN 1879-0003
PubMed: 30771398
DOI: 10.1016/J.IJBIOMAC.2019.02.070