Fluorine in PDB 5ixe: 1.75A Resolution Structure of 5-Fluoroindole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus

All present enzymatic activity of 1.75A Resolution Structure of 5-Fluoroindole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus:
3.2.1.23;

The structure of 1.75A Resolution Structure of 5-Fluoroindole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus, PDB code: 5ixe was solved by S.Lovell, K.P.Battaile, N.Mehzabeen, S.J.Budiardjo, J.Karanicolas, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	34.06 / 1.75
Space group	P 31 2 1
Cell size a, b, c (Å), α, β, γ (°)	167.706, 167.706, 95.871, 90.00, 90.00, 120.00
R / Rfree (%)	15.3 / 17.3

The structure of 1.75A Resolution Structure of 5-Fluoroindole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus also contains other interesting chemical elements:

Chlorine

(Cl)

6 atoms

The binding sites of Fluorine atom in the 1.75A Resolution Structure of 5-Fluoroindole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus (pdb code 5ixe). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the 1.75A Resolution Structure of 5-Fluoroindole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus, PDB code: 5ixe:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the 1.75A Resolution Structure of 5-Fluoroindole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of 1.75A Resolution Structure of 5-Fluoroindole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus within 5.0Å range: probe atom residue distance (Å) B Occ A:F501 b:63.4 occ:1.00 F10 A:14O501 0.0 63.4 1.0 C3 A:14O501 1.3 48.8 1.0 C2 A:14O501 2.4 44.6 1.0 C4 A:14O501 2.4 40.1 1.0 CG1 A:VAL37 3.1 20.8 1.0 N A:ALA434 3.4 22.8 1.0 C A:TRP433 3.4 21.8 1.0 C5 A:14O501 3.6 36.9 1.0 C1 A:14O501 3.6 43.5 1.0 CA A:TRP433 3.7 22.6 1.0 CA A:ALA434 3.9 23.6 1.0 O A:GLY221 3.9 26.4 1.0 O A:TRP433 3.9 24.6 1.0 CD1 A:TRP36 3.9 23.9 1.0 CB A:TRP433 4.1 26.6 1.0 C6 A:14O501 4.1 48.0 1.0 CB A:ALA434 4.3 26.9 1.0 CG1 A:VAL48 4.3 26.4 1.0 NE1 A:TRP36 4.4 23.2 1.0 CE3 A:TRP433 4.6 43.5 1.0 CB A:VAL37 4.6 22.8 1.0 O A:HOH711 4.8 21.6 1.0 C9 A:14O501 4.9 46.4 1.0 CE2 A:TYR431 4.9 20.5 1.0 O A:HOH843 5.0 43.7 1.0

Fluorine binding site 2 out of 2 in the 1.75A Resolution Structure of 5-Fluoroindole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of 1.75A Resolution Structure of 5-Fluoroindole Bound Beta-Glycosidase (W33G) From Sulfolobus Solfataricus within 5.0Å range: probe atom residue distance (Å) B Occ B:F501 b:57.1 occ:1.00 F10 B:14O501 0.0 57.1 1.0 C3 B:14O501 1.3 54.4 1.0 C2 B:14O501 2.3 43.2 1.0 C4 B:14O501 2.4 42.8 1.0 CG1 B:VAL37 3.1 22.8 1.0 N B:ALA434 3.4 21.9 1.0 C B:TRP433 3.5 22.5 1.0 C1 B:14O501 3.6 40.3 1.0 C5 B:14O501 3.6 32.3 1.0 CA B:TRP433 3.8 22.7 1.0 CA B:ALA434 3.9 25.9 1.0 O B:GLY221 3.9 27.6 1.0 CD1 B:TRP36 4.0 25.4 1.0 O B:TRP433 4.0 22.7 1.0 CB B:TRP433 4.1 28.6 1.0 C6 B:14O501 4.1 47.8 1.0 CB B:ALA434 4.3 23.6 1.0 CG1 B:VAL48 4.4 23.5 1.0 NE1 B:TRP36 4.5 22.9 1.0 CE3 B:TRP433 4.5 41.8 1.0 CB B:VAL37 4.6 19.4 1.0 C9 B:14O501 4.9 44.1 1.0 O B:HOH683 4.9 21.3 1.0 CE2 B:TYR431 5.0 25.7 1.0

S.J.Budiardjo, T.J.Licknack, M.B.Cory, D.Kapros, A.Roy, S.Lovell, J.Douglas, J.Karanicolas. Full and Partial Agonism of A Designed Enzyme Switch. Acs Synth Biol V. 5 1475 2016.
ISSN: ESSN 2161-5063
PubMed: 27389009
DOI: 10.1021/ACSSYNBIO.6B00097