Chlorine in PDB 6t8q: Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide

Enzymatic activity of Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide

All present enzymatic activity of Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide:
2.6.1.39; 2.6.1.7;

Protein crystallography data

The structure of Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide, PDB code: 6t8q was solved by M.Blaesse, J.Venalainen, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 125.43 / 2.51
Space group P 65 2 2
Cell size a, b, c (Å), α, β, γ (°) 144.829, 144.829, 139.653, 90.00, 90.00, 120.00
R / Rfree (%) 17.8 / 21.6

Other elements in 6t8q:

The structure of Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide also contains other interesting chemical elements:

Cadmium (Cd) 9 atoms

Chlorine Binding Sites:

The binding sites of Chlorine atom in the Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide (pdb code 6t8q). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total only one binding site of Chlorine was determined in the Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide, PDB code: 6t8q:

Chlorine binding site 1 out of 1 in 6t8q

Go back to Chlorine Binding Sites List in 6t8q
Chlorine binding site 1 out of 1 in the Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Hkatii in Complex with Ligand (2R)-N-Benzyl-1-[6-Methyl-5-(Oxan-4-Yl)- 7-Oxo-6H,7H-[1,3]Thiazolo[5,4-D]Pyrimidin-2-Yl]Pyrrolidine-2- Carboxamide within 5.0Å range:
probe atom residue distance (Å) B Occ
A:Cl510

b:43.8
occ:0.50
 NZ A:LYS123 3.1 49.1 1.0
NE2 A:GLN119 3.3 48.6 1.0
O A:HOH702 3.9 48.2 1.0
CG A:GLN119 3.9 44.6 1.0
CE A:LYS123 3.9 47.3 1.0
CG2 A:THR292 4.0 39.6 1.0
OG A:SER291 4.0 35.1 1.0
CB A:SER291 4.0 37.4 1.0
CD A:GLN119 4.1 43.4 1.0
CD A:LYS123 4.9 43.6 1.0
N A:THR292 4.9 41.1 1.0
OG1 A:THR292 4.9 36.6 1.0

Reference:

T.Kalliokoski, P.Rummakko, M.Rantanen, M.Blaesse, M.Augustin, G.R.Ummenthala, S.Choudhary, J.Venalainen. Discovery of Sulfonamides and 9-Oxo-2,8-Diazaspiro[5,5]Undecane-2-Carboxamides As Human Kynurenine Aminotransferase 2 (KAT2) Inhibitors Bioorg.Med.Chem.Lett. 2020.
ISSN: ESSN 1464-3405
DOI: 10.1016/J.BMCL.2020.127060
Page generated: Sat Dec 12 13:43:33 2020

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