Chlorine in PDB 6q91: Structure of Human Galactokinase 1 Bound with 5-Chloro-N-Isobutyl-2- Methoxybenzamide

All present enzymatic activity of Structure of Human Galactokinase 1 Bound with 5-Chloro-N-Isobutyl-2- Methoxybenzamide:
2.7.1.6;

The structure of Structure of Human Galactokinase 1 Bound with 5-Chloro-N-Isobutyl-2- Methoxybenzamide, PDB code: 6q91 was solved by S.R.Mackinnon, G.A.Bezerra, M.Zhang, W.Foster, T.Krojer, J.Brandao-Neto, A.Douangamath, C.Arrowsmith, A.Edwards, C.Bountra, P.Brennan, K.Lai, W.W.Yue, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	82.74 / 2.40
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	73.323, 114.959, 120.918, 90.00, 100.79, 90.00
R / Rfree (%)	21.6 / 28.6

The binding sites of Chlorine atom in the Structure of Human Galactokinase 1 Bound with 5-Chloro-N-Isobutyl-2- Methoxybenzamide (pdb code 6q91). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 4 binding sites of Chlorine where determined in the Structure of Human Galactokinase 1 Bound with 5-Chloro-N-Isobutyl-2- Methoxybenzamide, PDB code: 6q91:
Jump to Chlorine binding site number: 1; 2; 3; 4;

Chlorine binding site 1 out of 4 in the Structure of Human Galactokinase 1 Bound with 5-Chloro-N-Isobutyl-2- Methoxybenzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Structure of Human Galactokinase 1 Bound with 5-Chloro-N-Isobutyl-2- Methoxybenzamide within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl403 b:73.1 occ:1.00 CL1 A:HR8403 0.0 73.1 1.0 C5 A:HR8403 1.7 63.7 1.0 C6 A:HR8403 2.7 66.2 1.0 C4 A:HR8403 2.7 62.3 1.0 C A:GLY298 3.3 42.0 1.0 N A:TYR300 3.4 34.5 1.0 CA A:GLY298 3.4 41.8 1.0 N A:ASP299 3.5 42.0 1.0 O A:GLY298 3.6 43.2 1.0 O A:LEU295 3.7 41.0 1.0 C A:ASP299 3.7 32.8 1.0 CA A:LEU295 3.7 39.6 1.0 CA A:TYR300 3.8 41.2 1.0 CD1 A:LEU295 3.9 48.4 1.0 C3 A:HR8403 4.0 60.6 1.0 C7 A:HR8403 4.0 64.5 1.0 O A:ALA294 4.0 39.4 1.0 CB A:TYR300 4.1 47.5 1.0 N A:GLY298 4.2 41.9 1.0 C A:LEU295 4.2 37.6 1.0 CA A:ASP299 4.2 35.9 1.0 O A:ASP299 4.3 30.2 1.0 C2 A:HR8403 4.5 60.8 1.0 N A:LEU295 4.6 39.9 1.0 CB A:LEU295 4.6 43.5 1.0 C A:ALA294 4.6 41.3 1.0 CD1 A:LEU218 4.7 55.4 1.0 CG A:LEU295 4.9 48.4 1.0 CD2 A:TYR300 4.9 55.7 1.0

Chlorine binding site 2 out of 4 in the Structure of Human Galactokinase 1 Bound with 5-Chloro-N-Isobutyl-2- Methoxybenzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Structure of Human Galactokinase 1 Bound with 5-Chloro-N-Isobutyl-2- Methoxybenzamide within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl403 b:51.4 occ:1.00 CL1 B:HR8403 0.0 51.4 1.0 C5 B:HR8403 1.7 48.1 1.0 C4 B:HR8403 2.7 44.9 1.0 C6 B:HR8403 2.7 46.4 1.0 N B:ASP299 3.3 49.0 1.0 C B:GLY298 3.3 50.7 1.0 N B:TYR300 3.4 45.2 1.0 C B:ASP299 3.5 45.0 1.0 CA B:GLY298 3.6 45.8 1.0 CA B:TYR300 3.7 48.3 1.0 O B:GLY298 3.8 63.2 1.0 O B:ASP299 3.8 43.6 1.0 O B:ALA294 3.9 45.7 1.0 O B:LEU295 3.9 37.3 1.0 C3 B:HR8403 4.0 44.4 1.0 CA B:ASP299 4.0 51.6 1.0 CA B:LEU295 4.0 40.7 1.0 C7 B:HR8403 4.0 48.2 1.0 CB B:TYR300 4.2 47.9 1.0 CD1 B:LEU295 4.3 39.9 1.0 N B:GLY298 4.3 48.1 1.0 C2 B:HR8403 4.5 47.1 1.0 C B:LEU295 4.5 40.3 1.0 C B:ALA294 4.5 42.3 1.0 N B:LEU295 4.6 40.2 1.0 CD1 B:LEU218 4.6 44.6 1.0 CD1 B:TYR300 4.7 57.0 1.0 CB B:PHE303 4.9 36.9 1.0 CG B:TYR300 5.0 52.2 1.0 CB B:LEU295 5.0 43.1 1.0

Chlorine binding site 3 out of 4 in the Structure of Human Galactokinase 1 Bound with 5-Chloro-N-Isobutyl-2- Methoxybenzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 3 of Structure of Human Galactokinase 1 Bound with 5-Chloro-N-Isobutyl-2- Methoxybenzamide within 5.0Å range: probe atom residue distance (Å) B Occ C:Cl403 b:78.1 occ:1.00 CL1 C:HR8403 0.0 78.1 1.0 C5 C:HR8403 1.7 74.0 1.0 C4 C:HR8403 2.7 73.3 1.0 C6 C:HR8403 2.7 71.3 1.0 C C:GLY298 3.4 57.1 1.0 N C:TYR300 3.4 50.5 1.0 C C:ASP299 3.4 47.8 1.0 N C:ASP299 3.5 45.6 1.0 O C:GLY298 3.6 52.9 1.0 O C:ASP299 3.8 34.4 1.0 O C:HOH546 3.8 37.1 1.0 CA C:GLY298 3.8 54.9 1.0 CA C:TYR300 3.9 61.9 1.0 CD1 C:LEU295 3.9 44.3 1.0 C3 C:HR8403 4.0 70.2 1.0 CA C:LEU295 4.0 54.3 1.0 C7 C:HR8403 4.0 71.0 1.0 CA C:ASP299 4.1 51.1 1.0 O C:LEU295 4.1 42.0 1.0 O C:ALA294 4.1 55.3 1.0 C2 C:HR8403 4.5 72.2 1.0 N C:GLY298 4.5 51.9 1.0 O C:HOH516 4.5 46.8 1.0 C C:LEU295 4.5 45.9 1.0 CB C:LEU295 4.8 54.5 1.0 CD1 C:LEU218 4.8 72.8 1.0 CB C:TYR300 4.8 66.3 1.0 C C:ALA294 4.8 50.2 1.0 N C:LEU295 4.8 60.5 1.0 CG C:LEU295 5.0 47.2 1.0 C C:TYR300 5.0 77.2 1.0

Chlorine binding site 4 out of 4 in the Structure of Human Galactokinase 1 Bound with 5-Chloro-N-Isobutyl-2- Methoxybenzamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 4 of Structure of Human Galactokinase 1 Bound with 5-Chloro-N-Isobutyl-2- Methoxybenzamide within 5.0Å range: probe atom residue distance (Å) B Occ D:Cl401 b:59.3 occ:1.00 CL1 D:HR8401 0.0 59.3 1.0 C5 D:HR8401 1.7 59.9 1.0 C6 D:HR8401 2.7 64.2 1.0 C4 D:HR8401 2.7 57.5 1.0 N D:TYR300 3.2 41.5 1.0 CA D:TYR300 3.3 49.1 1.0 CB D:TYR300 3.5 60.0 1.0 C D:GLY298 3.7 43.9 1.0 C D:ASP299 3.7 42.0 1.0 CA D:GLY298 3.8 44.2 1.0 O D:GLY298 3.9 42.0 1.0 N D:ASP299 4.0 40.8 1.0 CD1 D:LEU295 4.0 50.4 1.0 C3 D:HR8401 4.0 59.8 1.0 C7 D:HR8401 4.0 65.9 1.0 O D:ASP299 4.2 35.1 1.0 CA D:LEU295 4.4 36.7 1.0 O D:LEU295 4.4 36.1 1.0 O D:ALA294 4.4 34.3 1.0 CD2 D:TYR300 4.5 67.1 1.0 CG D:TYR300 4.5 71.6 1.0 CA D:ASP299 4.5 41.7 1.0 C2 D:HR8401 4.5 59.6 1.0 CD1 D:LEU218 4.7 59.1 1.0 N D:GLY298 4.8 40.2 1.0 C D:TYR300 4.8 44.3 1.0 C D:LEU295 4.9 36.0 1.0 N D:LEU295 4.9 32.6 1.0 C D:ALA294 4.9 32.0 1.0 CB D:PHE303 5.0 31.6 1.0

S.R.Mackinnon, G.A.Bezerra, M.Zhang, W.Foster, T.Krojer, J.Brandao-Neto, A.Douangamath, C.Arrowsmith, A.Edwards, C.Bountra, P.Brennan, K.Lai, W.W.Yue. Structure of Human Galactokinase 1 Bound with 5-Chloro-N-Isobutyl-2-Methoxybenzamide To Be Published.