Fluorine in PDB 1oin: Family 1 B-Glucosidase From Thermotoga Maritima

All present enzymatic activity of Family 1 B-Glucosidase From Thermotoga Maritima:
3.2.1.21;

The structure of Family 1 B-Glucosidase From Thermotoga Maritima, PDB code: 1oin was solved by T.Gloster, D.L.Zechel, A.B.Boraston, C.M.Boraston, J.M.Macdonald, D.M.Tilbrook, R.V.Stick, G.J.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	72.55 / 2.15
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	94.910, 94.980, 113.928, 90.00, 90.00, 90.00
R / Rfree (%)	20.1 / 25.6

The binding sites of Fluorine atom in the Family 1 B-Glucosidase From Thermotoga Maritima (pdb code 1oin). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 2 binding sites of Fluorine where determined in the Family 1 B-Glucosidase From Thermotoga Maritima, PDB code: 1oin:
Jump to Fluorine binding site number: 1; 2;

Fluorine binding site 1 out of 2 in the Family 1 B-Glucosidase From Thermotoga Maritima


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Family 1 B-Glucosidase From Thermotoga Maritima within 5.0Å range: probe atom residue distance (Å) B Occ A:F1446 b:24.3 occ:1.00 F2 A:G2F1446 0.0 24.3 1.0 C2 A:G2F1446 1.4 27.1 1.0 C3 A:G2F1446 2.3 25.7 1.0 C1 A:G2F1446 2.4 26.4 1.0 O3 A:G2F1446 2.7 26.4 1.0 OE2 A:GLU351 2.7 31.6 1.0 O A:HOH2114 2.9 33.6 1.0 ND2 A:ASN165 2.9 21.8 1.0 NE2 A:HIS121 2.9 28.7 1.0 CE1 A:HIS121 3.2 28.3 1.0 OD1 A:ASN165 3.5 30.3 1.0 CG A:ASN165 3.6 29.7 1.0 OE1 A:GLU166 3.6 39.0 1.0 O5 A:G2F1446 3.6 24.9 1.0 C4 A:G2F1446 3.7 25.1 1.0 CD A:GLU351 3.7 35.5 1.0 CD A:GLU166 3.9 36.2 1.0 C5 A:G2F1446 4.0 25.1 1.0 OE2 A:GLU166 4.2 37.1 1.0 CD2 A:HIS121 4.2 26.0 1.0 OE1 A:GLU351 4.3 39.8 1.0 CZ2 A:TRP122 4.4 23.5 1.0 ND1 A:HIS121 4.4 26.1 1.0 CZ3 A:TRP398 4.5 24.0 1.0 CG A:GLU351 4.5 33.9 1.0 CG A:GLU166 4.6 33.6 1.0 O A:HOH2116 4.6 28.7 0.5 CH2 A:TRP122 4.6 22.2 1.0 CH2 A:TRP398 4.7 22.5 1.0 ND2 A:ASN293 4.7 33.4 1.0 O4 A:G2F1446 4.8 24.4 1.0 CE3 A:TRP398 4.8 24.1 1.0 CG A:HIS121 4.9 26.1 1.0

Fluorine binding site 2 out of 2 in the Family 1 B-Glucosidase From Thermotoga Maritima


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Family 1 B-Glucosidase From Thermotoga Maritima within 5.0Å range: probe atom residue distance (Å) B Occ B:F1446 b:32.7 occ:1.00 F2 B:G2F1446 0.0 32.7 1.0 C2 B:G2F1446 1.4 33.0 1.0 C3 B:G2F1446 2.3 35.3 1.0 C1 B:G2F1446 2.4 36.5 1.0 OE2 B:GLU351 2.7 40.3 1.0 O3 B:G2F1446 2.7 37.6 1.0 NE2 B:HIS121 2.9 34.7 1.0 ND2 B:ASN165 3.0 27.6 1.0 CE1 B:HIS121 3.1 32.6 1.0 OD1 B:ASN165 3.6 33.9 1.0 OE1 B:GLU166 3.6 44.2 1.0 CG B:ASN165 3.6 30.6 1.0 CD B:GLU351 3.7 40.0 1.0 O5 B:G2F1446 3.7 36.4 1.0 C4 B:G2F1446 3.7 37.7 1.0 CD B:GLU166 3.9 38.9 1.0 C5 B:G2F1446 4.2 34.7 1.0 CD2 B:HIS121 4.2 31.6 1.0 OE1 B:GLU351 4.2 42.0 1.0 OE2 B:GLU166 4.3 41.5 1.0 ND1 B:HIS121 4.4 33.6 1.0 CZ2 B:TRP122 4.4 28.1 1.0 O B:HOH2094 4.5 40.4 1.0 CG B:GLU166 4.6 32.3 1.0 CG B:GLU351 4.6 38.8 1.0 CH2 B:TRP122 4.6 29.2 1.0 CZ3 B:TRP398 4.7 37.7 1.0 ND2 B:ASN293 4.8 33.9 1.0 CH2 B:TRP398 4.8 36.9 1.0 O4 B:G2F1446 4.8 40.3 1.0 OE1 B:GLN20 4.9 35.6 1.0 CG B:HIS121 4.9 32.3 1.0 CE3 B:TRP398 5.0 35.6 1.0

D.L.Zechel, A.B.Boraston, T.Gloster, C.M.Boraston, J.M.Macdonald, D.M.Tilbrook, R.V.Stick, G.J.Davies. Iminosugar Glycosidase Inhibitors: Structural and Thermodynamic Dissection of the Binding of Isofagomine and 1-Deoxynojirimycin to Beta-Glucosidases J.Am.Chem.Soc. V. 125 14313 2003.
ISSN: ISSN 0002-7863
PubMed: 14624580
DOI: 10.1021/JA036833H