Fluorine in PDB 2wvs: Crystal Structure of An Alpha-L-Fucosidase GH29 Trapped Covalent Intermediate From Bacteroides Thetaiotaomicron in Complex with 2-Fluoro-Fucosyl Fluoride Using An E288Q Mutant

The structure of Crystal Structure of An Alpha-L-Fucosidase GH29 Trapped Covalent Intermediate From Bacteroides Thetaiotaomicron in Complex with 2-Fluoro-Fucosyl Fluoride Using An E288Q Mutant, PDB code: 2wvs was solved by A.Lammerts Van Bueren, A.Ardevol, J.Fayers-Kerr, B.Luo, Y.Zhang, M.Sollogoub, Y.Bleriot, C.Rovira, G.J.Davies, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	97.56 / 2.19
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	54.840, 185.160, 97.870, 90.00, 94.57, 90.00
R / Rfree (%)	17.8 / 23.5

The binding sites of Fluorine atom in the Crystal Structure of An Alpha-L-Fucosidase GH29 Trapped Covalent Intermediate From Bacteroides Thetaiotaomicron in Complex with 2-Fluoro-Fucosyl Fluoride Using An E288Q Mutant (pdb code 2wvs). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 5 binding sites of Fluorine where determined in the Crystal Structure of An Alpha-L-Fucosidase GH29 Trapped Covalent Intermediate From Bacteroides Thetaiotaomicron in Complex with 2-Fluoro-Fucosyl Fluoride Using An E288Q Mutant, PDB code: 2wvs:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5;

Fluorine binding site 1 out of 5 in the Crystal Structure of An Alpha-L-Fucosidase GH29 Trapped Covalent Intermediate From Bacteroides Thetaiotaomicron in Complex with 2-Fluoro-Fucosyl Fluoride Using An E288Q Mutant


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 Alpha-L-Fucosidase GH29 Trapped Covalent Intermediate From Bacteroides Thetaiotaomicron in Complex with 2-Fluoro-Fucosyl Fluoride Using An E288Q Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:F1449 b:35.1 occ:1.00 F2 A:FUF1449 0.0 35.1 1.0 C2 A:FUF1449 1.4 31.5 1.0 C3 A:FUF1449 2.4 30.5 1.0 C1 A:FUF1449 2.4 30.5 1.0 O3 A:FUF1449 3.0 30.0 1.0 CH2 A:TRP232 3.2 36.9 1.0 NE1 A:TRP88 3.2 28.2 1.0 NE2 A:HIS136 3.3 20.9 1.0 OD2 A:ASP229 3.4 28.9 1.0 O5 A:FUF1449 3.5 29.1 1.0 CZ2 A:TRP88 3.6 31.2 1.0 C4 A:FUF1449 3.7 28.0 1.0 CE2 A:TRP88 3.8 29.8 1.0 CZ2 A:TRP232 3.9 36.6 1.0 CE1 A:HIS136 4.1 24.2 1.0 C5 A:FUF1449 4.1 27.9 1.0 CZ3 A:TRP232 4.2 35.7 1.0 CG A:ASP229 4.2 24.8 1.0 OD1 A:ASP229 4.2 23.3 1.0 O4 A:FUF1449 4.3 26.1 1.0 CD2 A:HIS136 4.3 24.1 1.0 O A:HOH2029 4.4 30.3 1.0 CD1 A:TRP88 4.4 29.0 1.0 CE1 A:HIS135 4.9 24.3 1.0 CH2 A:TRP88 4.9 31.7 1.0

Fluorine binding site 2 out of 5 in the Crystal Structure of An Alpha-L-Fucosidase GH29 Trapped Covalent Intermediate From Bacteroides Thetaiotaomicron in Complex with 2-Fluoro-Fucosyl Fluoride Using An E288Q Mutant


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 Alpha-L-Fucosidase GH29 Trapped Covalent Intermediate From Bacteroides Thetaiotaomicron in Complex with 2-Fluoro-Fucosyl Fluoride Using An E288Q Mutant within 5.0Å range: probe atom residue distance (Å) B Occ A:F1450 b:29.9 occ:0.60 F2 A:FUF1450 0.0 29.9 0.6 C2 A:FUF1450 1.4 28.4 0.6 C1 A:FUF1450 2.4 29.2 0.6 C3 A:FUF1450 2.4 27.9 0.6 OD1 A:ASP105 2.6 24.6 1.0 O A:HOH2221 2.6 53.1 1.0 O1 A:FUF1450 2.8 30.3 0.6 O3 A:FUF1450 2.8 26.0 0.6 OD2 A:ASP105 3.1 30.8 1.0 CG A:ASP105 3.2 26.6 1.0 O5 A:FUF1450 3.6 28.5 0.6 C4 A:FUF1450 3.7 24.8 0.6 C5 A:FUF1450 4.1 27.1 0.6 O4 A:FUF1450 4.2 23.5 0.6 CA A:LYS102 4.7 28.0 1.0 CB A:ASP105 4.7 25.4 1.0 CG A:LYS102 4.8 33.1 1.0 O A:LYS102 4.9 27.1 1.0

Fluorine binding site 3 out of 5 in the Crystal Structure of An Alpha-L-Fucosidase GH29 Trapped Covalent Intermediate From Bacteroides Thetaiotaomicron in Complex with 2-Fluoro-Fucosyl Fluoride Using An E288Q Mutant


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of An Alpha-L-Fucosidase GH29 Trapped Covalent Intermediate From Bacteroides Thetaiotaomicron in Complex with 2-Fluoro-Fucosyl Fluoride Using An E288Q Mutant within 5.0Å range: probe atom residue distance (Å) B Occ B:F1449 b:30.5 occ:1.00 F2 B:FUF1449 0.0 30.5 1.0 C2 B:FUF1449 1.4 28.0 1.0 C3 B:FUF1449 2.4 25.8 1.0 C1 B:FUF1449 2.5 28.1 1.0 O3 B:FUF1449 2.9 22.8 1.0 NE2 B:HIS136 3.3 25.5 1.0 O5 B:FUF1449 3.3 28.5 1.0 NE1 B:TRP88 3.3 21.9 1.0 OD2 B:ASP229 3.3 26.5 1.0 CH2 B:TRP232 3.7 26.7 1.0 CZ2 B:TRP88 3.7 18.9 1.0 C4 B:FUF1449 3.7 25.8 1.0 CE2 B:TRP88 3.9 22.7 1.0 CE1 B:HIS136 3.9 25.5 1.0 C5 B:FUF1449 4.1 27.4 1.0 CG B:ASP229 4.1 22.2 1.0 OD1 B:ASP229 4.2 25.5 1.0 CZ3 B:TRP232 4.3 24.3 1.0 O4 B:FUF1449 4.3 23.2 1.0 CD2 B:HIS136 4.4 22.6 1.0 CD1 B:TRP88 4.5 23.0 1.0 NH1 B:ARG262 4.6 44.5 1.0 CZ2 B:TRP232 4.7 26.8 1.0 CE1 B:HIS135 4.9 20.7 1.0

Fluorine binding site 4 out of 5 in the Crystal Structure of An Alpha-L-Fucosidase GH29 Trapped Covalent Intermediate From Bacteroides Thetaiotaomicron in Complex with 2-Fluoro-Fucosyl Fluoride Using An E288Q Mutant


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of An Alpha-L-Fucosidase GH29 Trapped Covalent Intermediate From Bacteroides Thetaiotaomicron in Complex with 2-Fluoro-Fucosyl Fluoride Using An E288Q Mutant within 5.0Å range: probe atom residue distance (Å) B Occ C:F1449 b:37.6 occ:1.00 F2 C:FUF1449 0.0 37.6 1.0 C2 C:FUF1449 1.4 40.0 1.0 C3 C:FUF1449 2.4 39.7 1.0 C1 C:FUF1449 2.5 39.4 1.0 NE1 C:TRP88 2.9 22.6 1.0 O3 C:FUF1449 3.0 42.8 1.0 NE2 C:HIS136 3.1 21.5 1.0 O5 C:FUF1449 3.3 40.3 1.0 CZ2 C:TRP88 3.6 24.0 1.0 CE2 C:TRP88 3.6 22.7 1.0 OD2 C:ASP229 3.6 32.4 1.0 C4 C:FUF1449 3.7 40.0 1.0 CH2 C:TRP232 3.7 31.4 1.0 C5 C:FUF1449 3.9 40.3 1.0 CE1 C:HIS136 4.0 21.1 1.0 CD2 C:HIS136 4.0 23.6 1.0 CD1 C:TRP88 4.1 22.2 1.0 O4 C:FUF1449 4.3 38.5 1.0 CZ3 C:TRP232 4.3 34.0 1.0 CG C:ASP229 4.4 25.9 1.0 OD1 C:ASP229 4.5 26.4 1.0 CZ2 C:TRP232 4.7 31.5 1.0 CE1 C:HIS135 4.8 24.8 1.0 CH2 C:TRP88 4.9 24.2 1.0 CD2 C:TRP88 4.9 23.0 1.0

Fluorine binding site 5 out of 5 in the Crystal Structure of An Alpha-L-Fucosidase GH29 Trapped Covalent Intermediate From Bacteroides Thetaiotaomicron in Complex with 2-Fluoro-Fucosyl Fluoride Using An E288Q Mutant


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of An Alpha-L-Fucosidase GH29 Trapped Covalent Intermediate From Bacteroides Thetaiotaomicron in Complex with 2-Fluoro-Fucosyl Fluoride Using An E288Q Mutant within 5.0Å range: probe atom residue distance (Å) B Occ D:F1449 b:38.8 occ:1.00 F2 D:FUF1449 0.0 38.8 1.0 C2 D:FUF1449 1.4 38.5 1.0 C3 D:FUF1449 2.4 38.6 1.0 C1 D:FUF1449 2.4 37.8 1.0 O3 D:FUF1449 2.9 38.2 1.0 NE1 D:TRP88 3.0 34.9 1.0 NE2 D:HIS136 3.4 26.6 1.0 O5 D:FUF1449 3.4 37.0 1.0 OD2 D:ASP229 3.5 38.4 1.0 CZ2 D:TRP88 3.5 37.2 1.0 CE2 D:TRP88 3.6 36.3 1.0 C4 D:FUF1449 3.7 37.2 1.0 O D:HOH2195 3.9 35.2 1.0 CH2 D:TRP232 4.0 46.2 1.0 C5 D:FUF1449 4.1 36.7 1.0 CD2 D:HIS136 4.2 28.6 1.0 O4 D:FUF1449 4.2 37.2 1.0 CD1 D:TRP88 4.2 34.4 1.0 CG D:ASP229 4.3 33.4 1.0 CE1 D:HIS136 4.3 27.2 1.0 OD1 D:ASP229 4.3 33.7 1.0 CZ3 D:TRP232 4.4 44.1 1.0 CE1 D:HIS135 4.7 34.3 1.0 CH2 D:TRP88 4.8 37.0 1.0 CD2 D:TRP88 4.9 34.7 1.0

A.Lammerts Van Bueren, A.Ardevol, J.Fayers-Kerr, B.Luo, Y.Zhang, M.Sollogoub, Y.Bleriot, C.Rovira, G.J.Davies. Analysis of the Reaction Coordinate of Alpha-L-Fucosidases: A Combined Structural and Quantum Mechanical Approach J.Am.Chem.Soc. V. 132 1804 2010.
ISSN: ISSN 0002-7863
PubMed: 20092273
DOI: 10.1021/JA908908Q