Chlorine in PDB 7s49: Crystal Structure of Inhibitor-Bound Galactokinase

All present enzymatic activity of Crystal Structure of Inhibitor-Bound Galactokinase:
2.7.1.6;

The structure of Crystal Structure of Inhibitor-Bound Galactokinase, PDB code: 7s49 was solved by F.G.Whitby, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	30.00 / 2.20
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	129.407, 129.407, 240.548, 90, 90, 120
R / Rfree (%)	15.8 / 22.6

The structure of Crystal Structure of Inhibitor-Bound Galactokinase also contains other interesting chemical elements:

Sodium

(Na)

2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Inhibitor-Bound Galactokinase (pdb code 7s49). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Inhibitor-Bound Galactokinase, PDB code: 7s49:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Inhibitor-Bound Galactokinase


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 Inhibitor-Bound Galactokinase within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl402 b:65.1 occ:1.00 CL29 A:4QI402 0.0 65.1 1.0 C28 A:4QI402 1.7 60.5 1.0 C24 A:4QI402 2.8 58.6 1.0 C27 A:4QI402 2.8 63.8 1.0 H15 A:4QI402 2.8 59.0 1.0 H A:ASP83 2.9 54.5 1.0 HB3 A:TRP106 3.0 51.5 1.0 HH12 A:ARG105 3.0 87.0 1.0 OD1 A:ASP83 3.0 59.2 1.0 HA A:ALA82 3.1 54.4 1.0 H27 A:4QI402 3.1 64.7 1.0 C13 A:4QI402 3.3 57.9 1.0 NH1 A:ARG105 3.4 92.0 1.0 HH11 A:ARG105 3.5 91.9 1.0 N12 A:4QI402 3.5 54.7 1.0 N A:ASP83 3.7 55.8 1.0 H A:TRP106 3.7 52.0 1.0 HB2 A:ARG105 3.8 62.4 1.0 CG A:ASP83 3.8 61.5 1.0 HD23 A:LEU135 3.8 68.9 1.0 N25 A:4QI402 3.9 61.5 1.0 N26 A:4QI402 3.9 64.7 1.0 CB A:TRP106 3.9 51.8 1.0 HB3 A:ASP83 3.9 58.8 1.0 CA A:ALA82 4.0 54.3 1.0 HB3 A:ARG105 4.0 61.9 1.0 N A:TRP106 4.1 49.5 1.0 HD1 A:TRP106 4.1 52.8 1.0 HA A:TRP106 4.2 49.7 1.0 CZ A:ARG105 4.2 93.1 1.0 O A:GLY81 4.2 56.2 1.0 HH22 A:ARG105 4.3 87.8 1.0 CB A:ASP83 4.3 57.9 1.0 CA A:TRP106 4.3 50.2 1.0 C A:ALA82 4.3 53.3 1.0 HB2 A:TRP106 4.4 50.6 1.0 CB A:ARG105 4.4 63.4 1.0 O7 A:4QI402 4.5 50.1 1.0 NH2 A:ARG105 4.5 86.8 1.0 HB1 A:ALA82 4.6 59.5 1.0 CA A:ASP83 4.6 56.2 1.0 OD2 A:ASP83 4.6 70.7 1.0 C14 A:4QI402 4.7 57.4 1.0 CD2 A:LEU135 4.7 68.5 1.0 O23 A:4QI402 4.7 68.9 1.0 C11 A:4QI402 4.7 54.5 1.0 H3 A:4QI402 4.7 48.4 1.0 CD1 A:TRP106 4.8 51.2 1.0 CG A:TRP106 4.8 48.3 1.0 C A:ARG105 4.8 50.5 1.0 H30 A:4QI402 4.8 62.3 1.0 HB3 A:LEU135 4.8 62.0 1.0 CB A:ALA82 4.8 61.7 1.0 HD22 A:LEU135 4.9 67.9 1.0 HG A:LEU135 4.9 66.9 1.0 N A:ALA82 4.9 53.4 1.0 C A:GLY81 5.0 53.5 1.0 HB2 A:ALA82 5.0 59.3 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Inhibitor-Bound Galactokinase


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 Inhibitor-Bound Galactokinase within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:62.4 occ:1.00 CL29 B:4QI402 0.0 62.4 1.0 C28 B:4QI402 1.7 61.9 1.0 H15 B:4QI402 2.7 53.0 1.0 C24 B:4QI402 2.8 55.7 1.0 H B:ASP83 2.8 54.5 1.0 C27 B:4QI402 2.8 62.3 1.0 HB3 B:TRP106 3.0 50.1 1.0 H27 B:4QI402 3.1 64.2 1.0 OD1 B:ASP83 3.1 57.8 1.0 HA B:ALA82 3.2 56.5 1.0 C13 B:4QI402 3.3 52.7 1.0 HH12 B:ARG105 3.5 68.6 1.0 H B:TRP106 3.6 45.9 1.0 NH1 B:ARG105 3.6 65.3 1.0 HB2 B:ARG105 3.6 53.3 1.0 N B:ASP83 3.6 56.5 1.0 N12 B:4QI402 3.6 53.6 1.0 HB3 B:ARG105 3.7 50.5 1.0 HH11 B:ARG105 3.7 65.1 1.0 HB3 B:ASP83 3.8 57.5 1.0 CG B:ASP83 3.8 59.5 1.0 N25 B:4QI402 3.8 55.3 1.0 N26 B:4QI402 3.9 58.7 1.0 CB B:TRP106 3.9 48.9 1.0 N B:TRP106 3.9 44.4 1.0 HA B:TRP106 3.9 44.2 1.0 CA B:ALA82 4.1 58.3 1.0 CZ B:ARG105 4.1 68.4 1.0 CB B:ARG105 4.1 51.6 1.0 HD1 B:TRP106 4.1 52.0 1.0 CA B:TRP106 4.2 45.3 1.0 CB B:ASP83 4.2 56.6 1.0 C B:ALA82 4.3 57.1 1.0 HD23 B:LEU135 4.3 73.4 1.0 HB2 B:TRP106 4.4 48.1 1.0 HD22 B:LEU135 4.4 71.6 1.0 HB1 B:ALA82 4.5 56.5 1.0 HH22 B:ARG105 4.5 75.2 1.0 NH2 B:ARG105 4.5 73.7 1.0 CA B:ASP83 4.5 57.9 1.0 C14 B:4QI402 4.6 54.8 1.0 HD2 B:ARG105 4.6 63.4 1.0 C B:ARG105 4.6 43.2 1.0 O7 B:4QI402 4.7 50.6 1.0 O23 B:4QI402 4.7 73.7 1.0 OD2 B:ASP83 4.7 66.5 1.0 NE B:ARG105 4.7 77.3 1.0 H30 B:4QI402 4.8 54.7 1.0 CD1 B:TRP106 4.8 50.0 1.0 CB B:ALA82 4.8 57.9 1.0 CG B:TRP106 4.8 49.7 1.0 O B:GLY81 4.8 60.9 1.0 H3 B:4QI402 4.8 51.5 1.0 C11 B:4QI402 4.8 53.5 1.0 CD2 B:LEU135 4.9 73.6 1.0 CA B:ARG105 4.9 46.9 1.0 H B:ARG105 5.0 48.6 1.0

L.Liu, M.Tang, R.Pragani, F.G.Whitby, Y.Q.Zhang, B.Balakrishnan, Y.Fang, S.Karavadhi, D.Tao, C.A.Leclair, M.D.Hall, J.J.Marugan, M.Boxer, M.Shen, C.P.Hill, K.Lai, S.Patnaik. Structure-Based Optimization of Small Molecule Human Galactokinase Inhibitors Journal of Medicinal 2021CHEMISTRY.
DOI: 10.1021/ACS.JMEDCHEM.1C00945