Fluorine in PDB 8ozv: Imine Reductase From Ajellomyces Dermatitidis in Complex with 2,2- Difluoroacetophenone

The structure of Imine Reductase From Ajellomyces Dermatitidis in Complex with 2,2- Difluoroacetophenone, PDB code: 8ozv was solved by M.Sharma, G.Grogan, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	42.22 / 1.52
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	74, 74, 112.077, 90, 90, 120
R / Rfree (%)	13.2 / 14.7

The binding sites of Fluorine atom in the Imine Reductase From Ajellomyces Dermatitidis in Complex with 2,2- Difluoroacetophenone (pdb code 8ozv). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Imine Reductase From Ajellomyces Dermatitidis in Complex with 2,2- Difluoroacetophenone, PDB code: 8ozv:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Imine Reductase From Ajellomyces Dermatitidis in Complex with 2,2- Difluoroacetophenone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Imine Reductase From Ajellomyces Dermatitidis in Complex with 2,2- Difluoroacetophenone within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:32.4 occ:0.60 F1 A:W65302 0.0 32.4 0.6 C8 A:W65302 1.3 36.6 0.7 F2 A:W65302 2.2 38.7 0.6 C1 A:W65302 2.2 35.9 0.8 N1N A:NDP301 2.8 9.6 1.0 C2 A:W65302 2.9 32.8 0.9 C6N A:NDP301 3.0 11.0 1.0 O1 A:W65302 3.0 38.5 0.6 C5N A:NDP301 3.1 10.4 1.0 C2N A:NDP301 3.1 9.5 1.0 O2D A:NDP301 3.1 11.1 1.0 C4N A:NDP301 3.2 10.6 1.0 C3N A:NDP301 3.2 9.5 1.0 C7 A:W65302 3.2 33.2 0.9 C1D A:NDP301 3.6 9.6 1.0 C2D A:NDP301 3.6 10.2 1.0 C3 A:W65302 4.1 32.8 0.9 O A:HOH500 4.2 11.5 1.0 C7N A:NDP301 4.2 9.7 1.0 O A:HOH450 4.4 14.9 1.0 C6 A:W65302 4.5 30.6 0.9 O7N A:NDP301 4.7 9.2 1.0 CD1 A:LEU173 4.9 10.4 1.0 O4D A:NDP301 4.9 10.0 1.0 ND2 A:ASN94 4.9 12.3 1.0

Fluorine binding site 2 out of 2 in the Imine Reductase From Ajellomyces Dermatitidis in Complex with 2,2- Difluoroacetophenone


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Imine Reductase From Ajellomyces Dermatitidis in Complex with 2,2- Difluoroacetophenone within 5.0Å range: probe atom residue distance (Å) B Occ A:F302 b:38.7 occ:0.60 F2 A:W65302 0.0 38.7 0.6 C8 A:W65302 1.3 36.6 0.7 F1 A:W65302 2.2 32.4 0.6 C1 A:W65302 2.3 35.9 0.8 O1 A:W65302 2.6 38.5 0.6 O2D A:NDP301 3.3 11.1 1.0 ND2 A:ASN94 3.4 12.3 1.0 CD1 A:LEU173 3.5 10.4 1.0 C2 A:W65302 3.7 32.8 0.9 CG A:ASN94 3.9 11.5 1.0 O A:HOH450 4.1 14.9 1.0 C7 A:W65302 4.3 33.2 0.9 CB A:ASN94 4.4 10.0 1.0 C2D A:NDP301 4.4 10.2 1.0 O A:HOH500 4.5 11.5 1.0 N1N A:NDP301 4.6 9.6 1.0 OD1 A:ASN94 4.6 14.2 1.0 O A:HOH536 4.6 12.9 1.0 C6N A:NDP301 4.6 11.0 1.0 CD2 A:LEU173 4.7 10.5 1.0 CG A:LEU173 4.8 9.6 1.0 C1D A:NDP301 4.8 9.6 1.0 C3 A:W65302 4.8 32.8 0.9 C5N A:NDP301 4.9 10.4 1.0

M.Sharma, A.Cuetos, A.Willliams, D.Gonzalez-Martinez, G.Grogan. Structure of the Imine Reductase From Ajellomyces Dermatitidis in Three Crystal Forms. Acta Crystallogr.,Sect.F 2023.
ISSN: ESSN 2053-230X
PubMed: 37581897
DOI: 10.1107/S2053230X23006672