Fluorine in PDB 6n3k: Crystal Structure of An Epoxide Hydrolase From Trichoderma Reesei in Complex with Inhibitor 1

The structure of Crystal Structure of An Epoxide Hydrolase From Trichoderma Reesei in Complex with Inhibitor 1, PDB code: 6n3k 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)	37.94 / 2.20
Space group	P 2 21 21
Cell size a, b, c (Å), α, β, γ (°)	50.073, 77.276, 87.103, 90.00, 90.00, 90.00
R / Rfree (%)	18.1 / 24.8

The binding sites of Fluorine atom in the Crystal Structure of An Epoxide Hydrolase From Trichoderma Reesei in Complex with Inhibitor 1 (pdb code 6n3k). 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 An Epoxide Hydrolase From Trichoderma Reesei in Complex with Inhibitor 1, PDB code: 6n3k:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Crystal Structure of An Epoxide Hydrolase From Trichoderma Reesei in Complex with Inhibitor 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:48.4 occ:1.00 F22 A:K9V401 0.0 48.4 1.0 C21 A:K9V401 1.4 43.3 1.0 O18 A:K9V401 2.4 46.2 1.0 C23 A:K9V401 2.4 43.0 1.0 C20 A:K9V401 2.4 43.8 1.0 C19 A:K9V401 2.8 38.0 1.0 CG2 A:THR141 3.4 25.1 1.0 C17 A:K9V401 3.6 39.4 1.0 O A:HOH532 3.6 27.3 1.0 C24 A:K9V401 3.6 48.5 1.0 C26 A:K9V401 3.7 47.4 1.0 O A:PRO142 3.7 28.4 1.0 C16 A:K9V401 4.0 37.5 1.0 C28 A:K9V401 4.0 36.0 1.0 C25 A:K9V401 4.1 47.8 1.0 ND1 A:HIS144 4.3 28.3 1.0 CD2 A:LEU289 4.4 35.8 1.0 CD A:PRO142 4.4 27.9 1.0 CB A:HIS144 4.5 34.5 1.0 CG A:HIS144 4.7 32.3 1.0 C15 A:K9V401 4.7 29.1 1.0 C A:PRO142 4.8 25.4 1.0 F27 A:K9V401 4.8 54.0 1.0 N A:PRO142 4.8 26.3 1.0 CB A:THR141 4.8 21.9 1.0 CG A:PRO142 4.8 32.6 1.0 CZ A:PHE165 4.9 35.6 1.0 CB A:ALA120 5.0 19.6 1.0

Fluorine binding site 2 out of 2 in the Crystal Structure of An Epoxide Hydrolase From Trichoderma Reesei in Complex with Inhibitor 1


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 1 within 5.0Å range: probe atom residue distance (Å) B Occ A:F401 b:54.0 occ:1.00 F27 A:K9V401 0.0 54.0 1.0 C26 A:K9V401 1.4 47.4 1.0 C25 A:K9V401 2.4 47.8 1.0 C20 A:K9V401 2.4 43.8 1.0 C19 A:K9V401 2.9 38.0 1.0 O A:HOH625 2.9 41.6 1.0 O A:HOH626 3.3 36.1 1.0 C24 A:K9V401 3.7 48.5 1.0 C21 A:K9V401 3.7 43.3 1.0 O A:HOH647 4.0 35.5 1.0 CD2 A:HIS144 4.0 29.5 1.0 O18 A:K9V401 4.1 46.2 1.0 C23 A:K9V401 4.2 43.0 1.0 CG A:HIS144 4.2 32.3 1.0 NE2 A:HIS144 4.4 30.1 1.0 CB A:HIS144 4.6 34.5 1.0 CE2 A:PHE165 4.6 42.9 1.0 CE A:MET162 4.7 48.7 1.0 ND1 A:HIS144 4.8 28.3 1.0 F22 A:K9V401 4.8 48.4 1.0 C17 A:K9V401 4.8 39.4 1.0 C28 A:K9V401 4.8 36.0 1.0 CE1 A:HIS144 4.9 32.5 1.0 CZ A:PHE165 5.0 35.6 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