Chlorine in PDB 6teq: Crystal Structure of A Galactokinase From Bifidobacterium Infantis in Complex with 2-Deoxy-2-Fluoro-Galactose

The structure of Crystal Structure of A Galactokinase From Bifidobacterium Infantis in Complex with 2-Deoxy-2-Fluoro-Galactose, PDB code: 6teq was solved by T.Keenan, F.Parmeggiani, C.Q.Fontenelle, J.Malassis, J.Vendeville, W.A.Offen, P.Both, K.Huang, A.Marchesi, A.Heyam, C.Young, S.Charnock, G.J.Davies, B.Linclau, S.L.Flitsch, M.A.Fascione, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	94.55 / 1.44
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	52.218, 164.386, 115.874, 90.00, 95.94, 90.00
R / Rfree (%)	16.9 / 20.3

The structure of Crystal Structure of A Galactokinase From Bifidobacterium Infantis in Complex with 2-Deoxy-2-Fluoro-Galactose also contains other interesting chemical elements:

Fluorine

(F)

8 atoms

The binding sites of Chlorine atom in the Crystal Structure of A Galactokinase From Bifidobacterium Infantis in Complex with 2-Deoxy-2-Fluoro-Galactose (pdb code 6teq). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 7 binding sites of Chlorine where determined in the Crystal Structure of A Galactokinase From Bifidobacterium Infantis in Complex with 2-Deoxy-2-Fluoro-Galactose, PDB code: 6teq:
Jump to Chlorine binding site number: 1; 2; 3; 4; 5; 6; 7;

Chlorine binding site 1 out of 7 in the Crystal Structure of A Galactokinase From Bifidobacterium Infantis in Complex with 2-Deoxy-2-Fluoro-Galactose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of A Galactokinase From Bifidobacterium Infantis in Complex with 2-Deoxy-2-Fluoro-Galactose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl611 b:19.9 occ:1.00 OG1 A:THR254 2.9 17.4 1.0 O A:HOH728 3.1 36.4 1.0 NE A:ARG299 3.2 13.0 1.0 NH2 A:ARG299 3.5 16.8 1.0 O A:GLN250 3.5 15.8 0.5 NH1 A:ARG251 3.6 19.3 1.0 CB A:THR254 3.6 15.8 1.0 CD A:ARG251 3.6 15.7 1.0 OE1 A:GLN250 3.7 28.4 0.5 CZ A:ARG299 3.8 15.0 1.0 CG A:GLN250 3.8 22.5 0.5 CG A:GLN250 4.0 16.9 0.5 CA A:ARG251 4.0 15.7 1.0 CG2 A:THR254 4.1 17.5 1.0 C A:GLN250 4.1 15.8 0.5 CZ A:ARG251 4.1 16.5 1.0 NE A:ARG251 4.1 15.9 1.0 O A:GLN250 4.2 14.5 0.5 CD A:ARG299 4.2 14.3 1.0 CD A:GLN250 4.2 22.3 0.5 N A:ARG251 4.3 15.4 1.0 C A:GLN250 4.3 14.1 0.5 CG A:ARG299 4.3 15.7 1.0 NE2 A:GLN250 4.4 29.5 0.5 CG2 A:THR295 4.5 18.3 1.0 CG A:ARG251 4.6 16.1 1.0 CD A:GLN250 4.7 28.5 0.5 CB A:GLN250 4.7 19.9 0.5 CB A:GLN250 4.8 15.6 0.5 O A:HOH773 4.8 35.3 1.0 CB A:ARG251 4.8 13.9 1.0 CA A:THR254 5.0 15.6 1.0

Chlorine binding site 2 out of 7 in the Crystal Structure of A Galactokinase From Bifidobacterium Infantis in Complex with 2-Deoxy-2-Fluoro-Galactose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of A Galactokinase From Bifidobacterium Infantis in Complex with 2-Deoxy-2-Fluoro-Galactose within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl611 b:62.5 occ:1.00 N B:ALA3 2.9 28.3 1.0 CB B:ALA3 3.4 34.2 1.0 CA B:ALA3 3.7 28.7 1.0 CA B:THR2 3.7 31.2 1.0 C B:THR2 3.7 26.2 1.0 CG2 B:THR2 4.1 39.7 1.0 O B:MET1 4.4 64.1 1.0 CB B:THR2 4.5 36.5 1.0 N B:THR2 4.9 39.0 1.0 C B:ALA3 4.9 24.5 1.0 O B:THR2 4.9 23.4 1.0 OG1 B:THR2 4.9 43.8 1.0

Chlorine binding site 3 out of 7 in the Crystal Structure of A Galactokinase From Bifidobacterium Infantis in Complex with 2-Deoxy-2-Fluoro-Galactose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Crystal Structure of A Galactokinase From Bifidobacterium Infantis in Complex with 2-Deoxy-2-Fluoro-Galactose within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl612 b:18.9 occ:1.00 OG1 B:THR254 3.1 16.7 1.0 NE B:ARG299 3.2 15.4 1.0 NH2 B:ARG299 3.4 16.9 1.0 NH1 B:ARG251 3.5 23.8 1.0 OE1 B:GLN250 3.5 27.9 0.5 CD B:ARG251 3.5 15.8 1.0 CB B:THR254 3.7 15.0 1.0 CG B:GLN250 3.7 28.6 0.5 O B:GLN250 3.7 17.9 0.5 CZ B:ARG299 3.8 14.2 1.0 CG B:GLN250 3.8 23.7 0.5 NE B:ARG251 4.0 15.0 1.0 CG2 B:THR254 4.0 15.4 1.0 CZ B:ARG251 4.1 18.1 1.0 CA B:ARG251 4.1 14.9 1.0 O B:GLN250 4.1 19.6 0.5 CD B:GLN250 4.1 24.4 0.5 C B:GLN250 4.1 18.0 0.5 CG B:ARG299 4.2 17.3 1.0 C B:GLN250 4.2 17.6 0.5 CD B:ARG299 4.2 15.9 1.0 N B:ARG251 4.2 16.8 1.0 CG2 B:THR295 4.4 20.4 1.0 CG B:ARG251 4.5 15.6 1.0 NE2 B:GLN250 4.5 22.6 0.5 CD B:GLN250 4.6 27.3 0.5 CB B:GLN250 4.7 24.3 0.5 CB B:GLN250 4.7 22.3 0.5 CB B:ARG251 4.9 15.6 1.0

Chlorine binding site 4 out of 7 in the Crystal Structure of A Galactokinase From Bifidobacterium Infantis in Complex with 2-Deoxy-2-Fluoro-Galactose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Crystal Structure of A Galactokinase From Bifidobacterium Infantis in Complex with 2-Deoxy-2-Fluoro-Galactose within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl619 b:26.0 occ:1.00 O C:HOH841 3.2 40.6 1.0 O C:HOH729 3.2 37.4 1.0 O C:HOH1027 3.2 30.3 1.0 N C:GLY246 3.3 18.7 1.0 N C:ALA249 3.4 19.5 1.0 O C:HOH727 3.5 31.8 1.0 CA C:GLY246 3.6 21.1 1.0 C C:GLY246 3.6 18.2 1.0 CA C:ASN244 3.7 23.4 0.5 N C:TYR248 3.7 19.2 1.0 CA C:ASN244 3.8 30.7 0.5 N C:GLN247 3.8 18.3 1.0 CB C:ALA249 3.8 20.4 1.0 CB C:TYR248 3.8 16.9 1.0 C C:ASN244 4.0 24.0 0.5 C C:ASN244 4.1 27.5 0.5 N C:ASP245 4.1 21.6 1.0 CA C:TYR248 4.1 19.5 1.0 O C:GLY246 4.1 21.2 1.0 CA C:ALA249 4.2 19.1 1.0 C C:TYR248 4.2 18.6 1.0 N C:ASN244 4.2 21.8 0.5 N C:ASN244 4.3 25.1 0.5 OD1 C:ASP245 4.4 23.3 1.0 C C:GLN247 4.5 18.3 1.0 C C:ASP245 4.5 19.2 1.0 O C:ASN244 4.5 24.1 0.5 OD1 C:ASN244 4.7 34.4 0.5 CA C:GLN247 4.8 19.7 1.0 OD1 C:ASN244 4.8 18.6 0.5 O3 C:GOL608 4.8 25.3 0.5 O C:ASN244 4.8 31.2 0.5 CB C:ASN244 4.8 22.3 0.5 CG C:TYR248 4.9 16.9 1.0 CD2 C:TYR248 4.9 19.9 1.0 CA C:ASP245 4.9 21.4 1.0 CG C:ASN244 5.0 37.2 0.5 CB C:ASN244 5.0 34.9 0.5 CB C:SER186 5.0 22.5 1.0

Chlorine binding site 5 out of 7 in the Crystal Structure of A Galactokinase From Bifidobacterium Infantis in Complex with 2-Deoxy-2-Fluoro-Galactose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 5 of Crystal Structure of A Galactokinase From Bifidobacterium Infantis in Complex with 2-Deoxy-2-Fluoro-Galactose within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl620 b:18.8 occ:1.00 OG1 C:THR254 3.0 18.9 1.0 O C:HOH1032 3.2 36.4 1.0 NE C:ARG299 3.2 14.0 1.0 O C:GLN250 3.3 14.7 0.5 NH2 C:ARG299 3.4 17.1 1.0 NH1 C:ARG251 3.5 21.5 1.0 CD C:ARG251 3.6 15.8 1.0 CB C:THR254 3.7 16.6 1.0 CG C:GLN250 3.7 19.3 0.5 CZ C:ARG299 3.8 17.6 1.0 CG C:GLN250 3.9 21.2 0.5 C C:GLN250 4.0 18.2 0.5 CA C:ARG251 4.0 16.3 1.0 CZ C:ARG251 4.1 16.4 1.0 CG2 C:THR254 4.1 18.8 1.0 NE C:ARG251 4.1 16.6 1.0 N C:ARG251 4.2 16.9 1.0 O C:GLN250 4.2 11.1 0.5 C C:GLN250 4.2 15.1 0.5 CD C:ARG299 4.3 16.8 1.0 CG C:ARG299 4.3 14.9 1.0 OE1 C:GLN250 4.3 28.4 0.5 CD C:GLN250 4.4 24.4 0.5 CG2 C:THR295 4.4 23.4 1.0 CB C:GLN250 4.5 16.3 0.5 CG C:ARG251 4.6 15.9 1.0 NE2 C:GLN250 4.6 22.7 0.5 CB C:GLN250 4.6 16.2 0.5 O C:HOH714 4.8 38.2 1.0 CD C:GLN250 4.8 24.8 0.5 CB C:ARG251 4.9 15.4 1.0 CA C:GLN250 5.0 15.9 0.5

Chlorine binding site 6 out of 7 in the Crystal Structure of A Galactokinase From Bifidobacterium Infantis in Complex with 2-Deoxy-2-Fluoro-Galactose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 6 of Crystal Structure of A Galactokinase From Bifidobacterium Infantis in Complex with 2-Deoxy-2-Fluoro-Galactose within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl708 b:55.4 occ:1.00 NH2 D:ARG115 3.0 24.5 1.0 NH1 D:ARG115 3.1 25.5 1.0 NZ D:LYS123 3.3 40.9 1.0 O D:HOH806 3.4 36.2 1.0 CZ D:ARG115 3.5 23.0 1.0 CG2 D:THR74 3.5 23.1 1.0 CD D:LYS123 3.8 28.7 1.0 CE D:LYS123 4.1 43.0 1.0 O D:HOH975 4.3 37.8 1.0 NE D:ARG115 4.8 21.3 1.0 CB D:THR74 4.9 22.3 1.0

Chlorine binding site 7 out of 7 in the Crystal Structure of A Galactokinase From Bifidobacterium Infantis in Complex with 2-Deoxy-2-Fluoro-Galactose


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 7 of Crystal Structure of A Galactokinase From Bifidobacterium Infantis in Complex with 2-Deoxy-2-Fluoro-Galactose within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl709 b:20.4 occ:1.00 OG1 D:THR254 3.1 19.8 1.0 NE D:ARG299 3.2 18.0 1.0 NH2 D:ARG299 3.5 19.6 1.0 NE2 D:GLN250 3.5 42.5 1.0 NH1 D:ARG251 3.5 23.8 1.0 CD D:ARG251 3.6 21.9 1.0 CB D:THR254 3.6 17.8 1.0 CZ D:ARG299 3.8 15.9 1.0 CG D:GLN250 3.8 24.2 1.0 CA D:ARG251 4.0 18.9 1.0 O D:GLN250 4.0 19.4 1.0 CZ D:ARG251 4.0 21.5 1.0 NE D:ARG251 4.1 19.8 1.0 CG2 D:THR254 4.1 17.6 1.0 C D:GLN250 4.2 17.7 1.0 N D:ARG251 4.2 20.8 1.0 CD D:GLN250 4.2 35.5 1.0 CG D:ARG299 4.2 18.7 1.0 CD D:ARG299 4.2 19.3 1.0 CG2 D:THR295 4.5 21.5 1.0 CG D:ARG251 4.6 19.5 1.0 CB D:GLN250 4.7 22.4 1.0 CB D:ARG251 4.8 18.9 1.0 O D:HOH994 4.8 35.5 1.0

T.Keenan, F.Parmeggiani, C.Q.Fontenelle, J.Malassis, J.Vendeville, W.A.Offen, P.Both, K.Huang, A.Marchesi, A.Heyam, C.Young, S.Charnock, G.J.Davies, B.Linclau, S.L.Flitsch, M.A.Fascione. Substrate Promiscuity of Wild-Type Sugar Kinases: Chemo-Enzymatic Synthesis of Multi-Fluorinated Monosaccharide-1-Phosphates. To Be Published.