Magnesium in PDB 3ara: Discovery of Novel Uracil Derivatives As Potent Human Dutpase Inhibitors

All present enzymatic activity of Discovery of Novel Uracil Derivatives As Potent Human Dutpase Inhibitors:
3.6.1.23;

The structure of Discovery of Novel Uracil Derivatives As Potent Human Dutpase Inhibitors, PDB code: 3ara was solved by K.T.Chong, H.Miyakoshi, S.Miyahara, M.Fukuoka, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	61.01 / 1.70
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	81.890, 83.263, 89.662, 90.00, 90.00, 90.00
R / Rfree (%)	21.4 / 24

The binding sites of Magnesium atom in the Discovery of Novel Uracil Derivatives As Potent Human Dutpase Inhibitors (pdb code 3ara). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the Discovery of Novel Uracil Derivatives As Potent Human Dutpase Inhibitors, PDB code: 3ara:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the Discovery of Novel Uracil Derivatives As Potent Human Dutpase Inhibitors


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of Discovery of Novel Uracil Derivatives As Potent Human Dutpase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg166 b:4.2 occ:1.00 OE1 B:GLU135 1.9 18.9 1.0 OE1 C:GLU135 1.9 20.9 1.0 OE1 A:GLU135 2.0 19.8 1.0 O B:HOH168 2.2 2.0 1.0 CD C:GLU135 2.8 14.7 1.0 CD B:GLU135 2.8 13.9 1.0 CD A:GLU135 2.8 14.8 1.0 OE2 A:GLU135 3.0 15.4 1.0 OE2 B:GLU135 3.0 15.5 1.0 OE2 C:GLU135 3.1 14.8 1.0 OH A:TYR79 3.8 14.1 1.0 OH C:TYR79 3.8 15.8 1.0 OH B:TYR79 3.9 15.1 1.0 NE B:ARG81 4.1 11.5 1.0 NE C:ARG81 4.1 12.9 1.0 NE A:ARG81 4.2 13.0 1.0 CG C:GLU135 4.2 14.2 1.0 CG A:GLU135 4.2 14.7 1.0 CG B:GLU135 4.3 16.3 1.0 CD C:ARG81 4.3 10.8 1.0 CD B:ARG81 4.3 11.6 1.0 CD A:ARG81 4.3 10.9 1.0 CB B:GLU135 4.6 15.6 1.0 O A:HOH336 4.7 35.7 1.0 CB A:GLU135 4.7 16.1 1.0 CB C:GLU135 4.7 13.9 1.0 CZ B:ARG81 4.8 13.0 1.0 CZ C:ARG81 4.9 16.0 1.0 CZ A:ARG81 4.9 11.5 1.0 CZ A:TYR79 4.9 12.4 1.0 CZ C:TYR79 4.9 11.6 1.0 CZ B:TYR79 5.0 15.5 1.0

Magnesium binding site 2 out of 2 in the Discovery of Novel Uracil Derivatives As Potent Human Dutpase Inhibitors


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of Discovery of Novel Uracil Derivatives As Potent Human Dutpase Inhibitors within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg166 b:5.6 occ:1.00 NE2 B:HIS34 2.1 19.0 1.0 CE1 B:HIS34 2.9 21.5 1.0 CD2 B:HIS34 3.2 20.0 1.0 ND1 B:HIS34 4.1 25.0 1.0 CG B:HIS34 4.2 20.1 1.0 CE1 B:TYR54 4.5 17.9 1.0

H.Miyakoshi, S.Miyahara, T.Yokogawa, K.T.Chong, J.Taguchi, K.Endoh, W.Yano, T.Wakasa, H.Ueno, Y.Takao, M.Nomura, S.Shuto, H.Nagasawa, M.Fukuoka. Synthesis and Discovery of N-Carbonylpyrrolidine- or N-Sulfonylpyrrolidine-Containing Uracil Derivatives As Potent Human Deoxyuridine Triphosphatase Inhibitors J.Med.Chem. V. 55 2960 2012.
ISSN: ISSN 0022-2623
PubMed: 22404301
DOI: 10.1021/JM201627N