Chlorine in PDB 7s4c: 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: 7s4c 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)	38.61 / 2.20
Space group	P 61 2 2
Cell size a, b, c (Å), α, β, γ (°)	129.216, 129.216, 240.789, 90, 90, 120
R / Rfree (%)	17.6 / 21.5

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

Fluorine	(F)	3 atoms
Sodium	(Na)	2 atoms

The binding sites of Chlorine atom in the Crystal Structure of Inhibitor-Bound Galactokinase (pdb code 7s4c). 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 Inhibitor-Bound Galactokinase, PDB code: 7s4c:
Jump to Chlorine binding site number: 1; 2; 3;

Chlorine binding site 1 out of 3 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:42.3 occ:1.00 CL1 A:V3V402 0.0 42.3 1.0 C19 A:V3V402 1.8 38.8 1.0 H12 A:V3V402 2.5 36.5 1.0 H A:ASP83 2.7 38.3 1.0 C18 A:V3V402 2.7 37.0 1.0 C20 A:V3V402 2.8 40.4 1.0 H13 A:V3V402 2.9 40.7 1.0 HB3 A:TRP106 2.9 32.3 1.0 C17 A:V3V402 3.0 35.6 1.0 OD1 A:ASP83 3.0 40.8 1.0 HA A:ALA82 3.1 37.6 1.0 N6 A:V3V402 3.3 34.2 1.0 H A:TRP106 3.5 36.1 1.0 HD13 A:LEU135 3.5 45.9 1.0 N A:ASP83 3.6 39.1 1.0 HB2 A:ARG105 3.7 44.5 1.0 CG A:ASP83 3.9 41.5 1.0 CB A:TRP106 3.9 31.7 1.0 CA A:ALA82 4.0 37.9 1.0 N A:TRP106 4.0 35.1 1.0 C23 A:V3V402 4.0 37.5 1.0 HD1 A:TRP106 4.0 34.3 1.0 HB3 A:ASP83 4.0 42.5 1.0 C21 A:V3V402 4.1 39.2 1.0 HA A:TRP106 4.2 31.9 1.0 C A:ALA82 4.2 38.8 1.0 HB1 A:ALA82 4.3 36.4 1.0 CA A:TRP106 4.3 32.2 1.0 C9 A:V3V402 4.3 36.2 1.0 CB A:ASP83 4.3 42.0 1.0 HB2 A:TRP106 4.3 30.8 1.0 N1 A:V3V402 4.4 32.0 1.0 O A:GLY81 4.4 42.4 1.0 CD1 A:LEU135 4.4 46.2 1.0 O4 A:V3V402 4.5 41.2 1.0 C6 A:V3V402 4.5 32.9 1.0 CB A:ARG105 4.5 45.0 1.0 C22 A:V3V402 4.6 38.1 1.0 CA A:ASP83 4.6 41.6 1.0 HD12 A:LEU135 4.6 46.7 1.0 HB3 A:ARG105 4.6 43.9 1.0 HD11 A:LEU135 4.6 45.1 1.0 CD1 A:TRP106 4.7 33.1 1.0 CB A:ALA82 4.7 37.0 1.0 CG A:TRP106 4.7 31.6 1.0 HB3 A:LEU135 4.7 42.4 1.0 OD2 A:ASP83 4.7 43.3 1.0 C A:ARG105 4.8 37.5 1.0 C10 A:V3V402 4.8 38.6 1.0 H17 A:V3V402 4.8 32.4 1.0 H16 A:V3V402 4.9 36.8 1.0 H14 A:V3V402 4.9 40.6 1.0 N A:ALA82 5.0 39.8 1.0 HB2 A:ALA82 5.0 36.0 1.0

Chlorine binding site 2 out of 3 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 A:Cl403 b:100.4 occ:1.00 CL1 A:V3V403 0.0 100.4 1.0 C19 A:V3V403 1.8 87.6 1.0 H12 A:V3V403 2.6 81.1 1.0 HB A:VAL220 2.7 34.5 1.0 C20 A:V3V403 2.8 82.9 1.0 C18 A:V3V403 2.8 84.2 1.0 HE1 A:MET55 2.8 35.6 1.0 HG23 A:VAL220 2.9 35.6 1.0 H13 A:V3V403 2.9 83.7 1.0 HA A:GLN382 3.0 48.0 1.0 O A:SER381 3.0 50.8 1.0 HG21 A:VAL220 3.0 34.1 1.0 C17 A:V3V403 3.1 81.9 1.0 H A:VAL220 3.1 36.4 1.0 CG2 A:VAL220 3.2 35.0 1.0 CB A:VAL220 3.4 34.5 1.0 N6 A:V3V403 3.5 79.2 1.0 CE A:MET55 3.5 35.0 1.0 H A:ALA383 3.6 39.1 1.0 HE3 A:MET55 3.7 35.0 1.0 N A:VAL220 3.7 35.9 1.0 CA A:GLN382 3.9 47.9 1.0 SD A:MET55 3.9 34.1 1.0 C A:SER381 4.0 48.3 1.0 C23 A:V3V403 4.1 87.4 1.0 N A:ALA383 4.1 37.9 1.0 C21 A:V3V403 4.1 86.9 1.0 CA A:VAL220 4.2 35.1 1.0 HG22 A:VAL220 4.2 34.7 1.0 HA A:ALA219 4.2 39.1 1.0 C A:GLN382 4.2 41.0 1.0 O4 A:V3V403 4.3 86.2 1.0 HG2 A:GLN382 4.4 56.4 1.0 HE2 A:MET55 4.4 34.3 1.0 N A:GLN382 4.4 49.3 1.0 HD13 A:LEU213 4.4 44.7 1.0 C9 A:V3V403 4.5 86.3 1.0 HB2 A:ALA383 4.5 35.6 1.0 CG1 A:VAL220 4.6 33.6 1.0 C6 A:V3V403 4.6 76.8 1.0 C A:ALA219 4.6 37.2 1.0 C22 A:V3V403 4.6 88.5 1.0 HG11 A:VAL220 4.6 32.8 1.0 HG12 A:VAL220 4.7 33.5 1.0 O A:VAL220 4.8 35.3 1.0 HA A:VAL220 4.9 35.1 1.0 CA A:ALA219 4.9 39.5 1.0 C10 A:V3V403 5.0 87.6 1.0 H14 A:V3V403 5.0 87.4 1.0 H16 A:V3V403 5.0 88.3 1.0 CB A:GLN382 5.0 52.4 1.0 C A:VAL220 5.0 34.7 1.0

Chlorine binding site 3 out of 3 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 3 of Crystal Structure of Inhibitor-Bound Galactokinase within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl402 b:50.1 occ:1.00 CL1 B:V3V402 0.0 50.1 1.0 C19 B:V3V402 1.8 48.4 1.0 H12 B:V3V402 2.4 41.9 1.0 H B:ASP83 2.6 46.9 1.0 C18 B:V3V402 2.7 45.1 1.0 C20 B:V3V402 2.8 51.0 1.0 HB3 B:TRP106 2.9 43.0 1.0 H13 B:V3V402 2.9 52.7 1.0 C17 B:V3V402 2.9 41.4 1.0 HA B:ALA82 3.0 47.9 1.0 OD1 B:ASP83 3.1 45.3 1.0 N6 B:V3V402 3.4 39.4 1.0 N B:ASP83 3.5 48.9 1.0 H B:TRP106 3.7 43.2 1.0 HB3 B:ASP83 3.8 49.8 1.0 HB2 B:ARG105 3.8 48.5 1.0 CG B:ASP83 3.8 46.9 1.0 CB B:TRP106 3.9 42.0 1.0 HD23 B:LEU135 3.9 62.4 1.0 CA B:ALA82 3.9 49.4 1.0 C23 B:V3V402 4.0 45.8 1.0 N B:TRP106 4.1 41.3 1.0 C21 B:V3V402 4.1 51.0 1.0 HA B:TRP106 4.1 39.0 1.0 HD1 B:TRP106 4.1 46.4 1.0 CB B:ASP83 4.2 49.6 1.0 C B:ALA82 4.2 50.2 1.0 C9 B:V3V402 4.2 40.5 1.0 CA B:TRP106 4.3 39.5 1.0 HB2 B:TRP106 4.3 41.1 1.0 O4 B:V3V402 4.3 45.5 1.0 HB1 B:ALA82 4.4 46.5 1.0 HD21 B:LEU135 4.4 61.0 1.0 N1 B:V3V402 4.4 37.5 1.0 CA B:ASP83 4.5 51.0 1.0 O B:GLY81 4.5 56.3 1.0 HB2 B:ALA82 4.6 46.2 1.0 C22 B:V3V402 4.6 49.1 1.0 CB B:ALA82 4.6 47.4 1.0 CD2 B:LEU135 4.6 62.3 1.0 OD2 B:ASP83 4.6 46.1 1.0 C10 B:V3V402 4.7 42.0 1.0 C6 B:V3V402 4.7 38.6 1.0 HG B:LEU135 4.7 57.8 1.0 CB B:ARG105 4.7 47.7 1.0 CG B:TRP106 4.7 43.0 1.0 CD1 B:TRP106 4.7 45.1 1.0 C B:ARG105 4.8 41.5 1.0 HD2 B:ARG105 4.9 54.1 1.0 H16 B:V3V402 4.9 44.5 1.0 H17 B:V3V402 4.9 40.3 1.0 N B:ALA82 4.9 52.9 1.0 HB3 B:ARG105 4.9 46.2 1.0 H14 B:V3V402 5.0 53.5 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