Potassium in PDB 1thz: Crystal Structure of Avian Aicar Transformylase in Complex with A Novel Inhibitor Identified By Virtual Ligand Screening

All present enzymatic activity of Crystal Structure of Avian Aicar Transformylase in Complex with A Novel Inhibitor Identified By Virtual Ligand Screening:
2.1.2.3; 3.5.4.10;

The structure of Crystal Structure of Avian Aicar Transformylase in Complex with A Novel Inhibitor Identified By Virtual Ligand Screening, PDB code: 1thz was solved by L.Xu, C.Li, A.J.Olson, I.A.Wilson, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	31.01 / 1.80
Space group	P 1 21 1
Cell size a, b, c (Å), α, β, γ (°)	64.800, 105.300, 102.400, 90.00, 108.10, 90.00
R / Rfree (%)	21.4 / 24

The binding sites of Potassium atom in the Crystal Structure of Avian Aicar Transformylase in Complex with A Novel Inhibitor Identified By Virtual Ligand Screening (pdb code 1thz). This binding sites where shown within 5.0 Angstroms radius around Potassium atom.
In total 2 binding sites of Potassium where determined in the Crystal Structure of Avian Aicar Transformylase in Complex with A Novel Inhibitor Identified By Virtual Ligand Screening, PDB code: 1thz:
Jump to Potassium binding site number: 1; 2;

Potassium binding site 1 out of 2 in the Crystal Structure of Avian Aicar Transformylase in Complex with A Novel Inhibitor Identified By Virtual Ligand Screening


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 1 of Crystal Structure of Avian Aicar Transformylase in Complex with A Novel Inhibitor Identified By Virtual Ligand Screening within 5.0Å range: probe atom residue distance (Å) B Occ A:K5001 b:36.7 occ:1.00 OG A:SER431 2.8 16.3 1.0 O A:THR429 2.8 16.7 1.0 O A:LEU590 3.0 19.6 1.0 O A:VAL426 3.0 14.8 1.0 CB A:ASP540 3.7 23.2 1.0 N A:HIS592 3.7 17.7 1.0 CB A:SER433 3.7 21.4 1.0 CG1 A:VAL426 3.8 18.1 1.0 CB A:SER431 3.9 16.1 1.0 OD2 A:ASP540 3.9 30.4 1.0 C A:THR429 4.0 16.6 1.0 CA A:SER431 4.0 18.6 1.0 CB A:HIS592 4.0 19.6 1.0 C A:LEU590 4.0 17.3 1.0 N A:SER431 4.0 18.6 1.0 C A:VAL426 4.0 14.6 1.0 CA A:PHE591 4.1 18.7 1.0 C A:PHE591 4.2 17.9 1.0 CG A:ASP540 4.3 26.2 1.0 C A:GLN430 4.4 15.0 1.0 N A:SER433 4.5 21.3 1.0 CA A:HIS592 4.5 17.9 1.0 N A:PHE591 4.5 17.1 1.0 N A:THR429 4.5 18.5 1.0 OG A:SER433 4.6 22.0 1.0 CA A:THR429 4.6 16.0 1.0 CB A:THR429 4.6 17.3 1.0 CA A:SER433 4.7 21.2 1.0 CA A:VAL426 4.7 16.2 1.0 O A:GLN430 4.7 15.2 1.0 O A:HIS592 4.8 14.7 1.0 O A:HOH5385 4.9 27.3 1.0 CB A:VAL426 4.9 16.0 1.0 CA A:ASP540 5.0 19.9 1.0 N A:LYS427 5.0 16.1 1.0 N A:GLN430 5.0 16.1 1.0

Potassium binding site 2 out of 2 in the Crystal Structure of Avian Aicar Transformylase in Complex with A Novel Inhibitor Identified By Virtual Ligand Screening


Mono view


Stereo pair view

A full contact list of Potassium with other atoms in the K binding site number 2 of Crystal Structure of Avian Aicar Transformylase in Complex with A Novel Inhibitor Identified By Virtual Ligand Screening within 5.0Å range: probe atom residue distance (Å) B Occ B:K5002 b:36.6 occ:1.00 O B:THR429 2.8 18.8 1.0 OG B:SER431 2.8 19.0 1.0 O B:VAL426 3.0 17.1 1.0 O B:LEU590 3.0 18.4 1.0 OG B:SER433 3.2 36.0 1.0 CB B:ASP540 3.7 23.9 1.0 CG1 B:VAL426 3.8 18.9 1.0 N B:HIS592 3.8 19.2 1.0 C B:THR429 3.9 18.4 1.0 CB B:SER431 3.9 20.6 1.0 C B:VAL426 4.0 15.4 1.0 OD2 B:ASP540 4.0 31.1 1.0 C B:LEU590 4.0 17.9 1.0 CB B:HIS592 4.0 20.0 1.0 CA B:SER431 4.1 20.3 1.0 N B:SER431 4.1 19.0 1.0 CB B:SER433 4.2 28.0 1.0 CA B:PHE591 4.2 19.4 1.0 C B:PHE591 4.2 19.7 1.0 C B:GLN430 4.4 19.3 1.0 CG B:ASP540 4.4 26.1 1.0 N B:THR429 4.5 16.7 1.0 CB B:THR429 4.6 17.0 1.0 N B:SER433 4.6 23.7 1.0 CA B:HIS592 4.6 19.5 1.0 CA B:THR429 4.6 17.4 1.0 N B:PHE591 4.6 19.1 1.0 O B:GLN430 4.6 18.4 1.0 CA B:VAL426 4.7 16.6 1.0 O B:HIS592 4.8 18.0 1.0 O B:HOH5159 4.9 30.9 1.0 CB B:VAL426 4.9 16.5 1.0 N B:LYS427 4.9 14.2 1.0 N B:GLN430 4.9 18.4 1.0 CA B:SER433 4.9 25.8 1.0

L.Xu, C.Li, A.J.Olson, I.A.Wilson. Crystal Structure of Avian Aminoimidazole-4-Carboxamide Ribonucleotide Transformylase in Complex with A Novel Non-Folate Inhibitor Identified By Virtual Ligand Screening. J.Biol.Chem. V. 279 50555 2004.
ISSN: ISSN 0021-9258
PubMed: 15355974
DOI: 10.1074/JBC.M406801200