Fluorine in PDB 8c48: Crystal Structure of Thermothelomyces Thermophila GH30 (Double Mutant Ee) in Complex with Xylopentaose

The structure of Crystal Structure of Thermothelomyces Thermophila GH30 (Double Mutant Ee) in Complex with Xylopentaose, PDB code: 8c48 was solved by M.Dimarogona, C.Pentari, C.Kosinas, E.Topakas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	45.98 / 1.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	40.95, 107.806, 88.241, 90, 95.47, 90
R / Rfree (%)	12.8 / 15.6

The binding sites of Fluorine atom in the Crystal Structure of Thermothelomyces Thermophila GH30 (Double Mutant Ee) in Complex with Xylopentaose (pdb code 8c48). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total only one binding site of Fluorine was determined in the Crystal Structure of Thermothelomyces Thermophila GH30 (Double Mutant Ee) in Complex with Xylopentaose, PDB code: 8c48:

Fluorine binding site 1 out of 1 in the Crystal Structure of Thermothelomyces Thermophila GH30 (Double Mutant Ee) in Complex with Xylopentaose


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 Thermothelomyces Thermophila GH30 (Double Mutant Ee) in Complex with Xylopentaose within 5.0Å range: probe atom residue distance (Å) B Occ B:F503 b:31.8 occ:1.00 O B:THR277 2.9 20.2 1.0 O B:TRP321 3.1 26.1 1.0 NH1 B:ARG66 3.3 32.0 1.0 O B:TYR320 3.5 22.3 1.0 CD B:ARG66 3.5 20.6 1.0 CB B:SER29 3.6 22.0 1.0 CA B:TRP321 3.8 24.5 1.0 CE3 B:TRP321 3.8 33.7 1.0 C B:TRP321 3.9 23.2 1.0 CB B:ALA278 4.1 22.9 1.0 N B:SER29 4.1 23.3 1.0 C B:THR277 4.1 20.4 1.0 CZ B:ARG66 4.2 24.0 1.0 NE B:ARG66 4.3 20.4 1.0 C B:TYR320 4.3 22.0 1.0 CG B:ARG66 4.3 20.5 1.0 CB B:ARG66 4.3 18.1 1.0 CA B:ALA278 4.3 23.5 1.0 CZ3 B:TRP321 4.4 35.9 1.0 C B:THR28 4.4 19.1 1.0 CB B:LEU319 4.4 22.3 1.0 N B:TRP321 4.4 24.8 1.0 CA B:SER29 4.5 21.5 1.0 CD2 B:LEU319 4.6 29.9 1.0 OG B:SER29 4.6 23.3 1.0 CA B:THR28 4.6 21.5 1.0 N B:ALA278 4.7 21.6 1.0 O B:LEU319 4.9 22.3 1.0 CD2 B:TRP321 4.9 30.1 1.0 O B:THR28 4.9 21.3 1.0

C.Pentari, C.Kosinas, E.Nikolaivits, M.Dimarogona, E.Topakas. Structural and Molecular Insights Into A Bifunctional Glycoside Hydrolase 30 Xylanase Specific to Glucuronoxylan. Biotechnol.Bioeng. 2024.
ISSN: ESSN 1097-0290
PubMed: 38678481
DOI: 10.1002/BIT.28731