Chlorine in PDB 6ter: Crystal Structure of A Galactokinase From Bifidobacterium Infantis in Complex with Galactose

The structure of Crystal Structure of A Galactokinase From Bifidobacterium Infantis in Complex with Galactose, PDB code: 6ter 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)	82.60 / 1.68
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	52.320, 164.929, 113.630, 90.00, 94.97, 90.00
R / Rfree (%)	22.4 / 30.8

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

Sodium

(Na)

6 atoms

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

Chlorine binding site 1 out of 3 in the Crystal Structure of A Galactokinase From Bifidobacterium Infantis in Complex with 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 Galactose within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl929 b:49.4 occ:1.00 CB A:ALA83 3.5 34.0 1.0 CB A:ASP85 3.5 43.3 1.0 CA A:ALA83 3.5 32.0 1.0 C A:ALA83 3.7 28.1 1.0 N A:ASP85 3.7 35.0 1.0 O A:ALA83 3.9 33.1 1.0 CA A:ASP85 4.1 38.7 1.0 N A:LYS86 4.1 37.4 1.0 OD2 A:ASP85 4.1 42.8 1.0 N A:PRO84 4.1 30.1 1.0 CG A:ASP85 4.3 47.1 1.0 CD A:PRO84 4.4 31.4 1.0 CG A:LYS86 4.4 39.4 1.0 C A:ASP85 4.5 44.0 1.0 CB A:LYS86 4.8 38.8 1.0 CD A:LYS86 4.8 45.1 1.0 C A:PRO84 4.8 33.2 1.0 N A:ALA83 5.0 30.1 1.0

Chlorine binding site 2 out of 3 in the Crystal Structure of A Galactokinase From Bifidobacterium Infantis in Complex with 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 Galactose within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl613 b:61.8 occ:1.00 O C:HOH720 2.7 24.7 1.0 O C:LYS276 3.2 33.8 1.0 O2 B:PEG708 3.2 50.0 1.0 C2 B:PEG708 3.6 39.4 1.0 OD1 C:ASP278 3.7 40.2 1.0 O B:HOH863 3.8 35.5 1.0 O C:ALA277 3.8 22.0 1.0 O1 B:PEG708 3.9 37.2 1.0 C C:LYS276 3.9 25.4 1.0 C1 B:PEG708 4.1 44.8 1.0 C C:ALA277 4.1 28.1 1.0 N C:ASP278 4.4 29.6 1.0 CA C:ASP278 4.5 29.7 1.0 C3 B:PEG708 4.5 45.7 1.0 O C:SER275 4.6 25.9 1.0 CA C:LYS276 4.6 22.6 1.0 N C:ALA277 4.7 24.6 1.0 C4 B:PEG708 4.7 50.3 1.0 CG C:ASP278 4.9 36.7 1.0 CA C:ALA277 4.9 26.2 1.0

Chlorine binding site 3 out of 3 in the Crystal Structure of A Galactokinase From Bifidobacterium Infantis in Complex with 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 Galactose within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl614 b:23.2 occ:1.00 NE C:ARG299 3.1 21.5 1.0 OG1 C:THR254 3.2 22.5 1.0 NH1 C:ARG251 3.4 31.8 1.0 NH2 C:ARG299 3.4 21.8 1.0 CD C:ARG251 3.7 24.4 1.0 CZ C:ARG299 3.7 18.3 1.0 CB C:THR254 3.7 20.6 1.0 CG C:GLN250 3.9 23.1 1.0 CZ C:ARG251 3.9 27.4 1.0 NE C:ARG251 4.0 23.2 1.0 CG2 C:THR254 4.1 24.6 1.0 O C:GLN250 4.1 19.9 1.0 CA C:ARG251 4.1 18.5 1.0 CD C:ARG299 4.2 20.0 1.0 N C:ARG251 4.2 22.6 1.0 C C:GLN250 4.2 19.8 1.0 NE2 C:GLN250 4.3 30.7 1.0 CG C:ARG299 4.4 18.9 1.0 CD C:GLN250 4.4 28.7 1.0 CG C:ARG251 4.6 21.9 1.0 CG2 C:THR295 4.7 24.8 1.0 CB C:GLN250 4.7 23.9 1.0 NH2 C:ARG251 4.9 35.6 1.0 CB C:ARG251 5.0 19.0 1.0

T.Keenan, F.Parmeggiani, C.Q.Fontenelle, J.Malassis, J.Vendeville, W.A.Offen, P.Both, K.Huang, A.Marchesi, A.Heyam, 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.