Magnesium in PDB 4rxs: The Structure of Gtp-Dttp-Bound SAMHD1

The structure of The Structure of Gtp-Dttp-Bound SAMHD1, PDB code: 4rxs was solved by C.F.Zhu, W.Wei, X.Peng, Y.H.Dong, Y.Gong, X.F.Yu, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	50.00 / 2.20
Space group	C 1 2 1
Cell size a, b, c (Å), α, β, γ (°)	151.686, 109.757, 92.951, 90.00, 122.80, 90.00
R / Rfree (%)	19.4 / 22.2

The binding sites of Magnesium atom in the The Structure of Gtp-Dttp-Bound SAMHD1 (pdb code 4rxs). This binding sites where shown within 5.0 Angstroms radius around Magnesium atom.
In total 2 binding sites of Magnesium where determined in the The Structure of Gtp-Dttp-Bound SAMHD1, PDB code: 4rxs:
Jump to Magnesium binding site number: 1; 2;

Magnesium binding site 1 out of 2 in the The Structure of Gtp-Dttp-Bound SAMHD1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 1 of The Structure of Gtp-Dttp-Bound SAMHD1 within 5.0Å range: probe atom residue distance (Å) B Occ A:Mg805 b:37.3 occ:1.00 O1B A:GTP804 1.9 35.6 1.0 O1G B:TTP703 2.0 32.6 1.0 O1G A:GTP804 2.0 39.7 1.0 O2A A:GTP804 2.1 33.0 1.0 O A:HOH907 2.1 33.7 1.0 O1B B:TTP703 2.1 35.8 1.0 PB A:GTP804 3.0 38.2 1.0 PG A:GTP804 3.2 39.8 1.0 PG B:TTP703 3.3 36.8 1.0 PB B:TTP703 3.3 35.0 1.0 PA A:GTP804 3.3 35.4 1.0 O3B A:GTP804 3.4 39.4 1.0 O3A A:GTP804 3.6 36.5 1.0 O3B B:TTP703 3.6 36.1 1.0 NZ A:LYS116 3.8 40.1 1.0 O3' A:GTP804 4.0 36.3 1.0 O A:HOH1018 4.0 54.2 1.0 O3G A:GTP804 4.1 38.5 1.0 O2B B:TTP703 4.1 38.0 1.0 O3G B:TTP703 4.2 34.3 1.0 C5' A:GTP804 4.2 34.0 1.0 O2G A:GTP804 4.2 38.1 1.0 O5' A:GTP804 4.3 34.5 1.0 O2G B:TTP703 4.4 37.0 1.0 O2B A:GTP804 4.4 38.4 1.0 O3A B:TTP703 4.4 36.5 1.0 O A:HOH912 4.5 31.2 1.0 O1A A:GTP804 4.5 33.7 1.0 C3' A:GTP804 4.6 35.2 1.0 O A:HOH1101 4.8 56.4 1.0 CE A:LYS116 4.9 39.0 1.0 C4' A:GTP804 4.9 35.2 1.0

Magnesium binding site 2 out of 2 in the The Structure of Gtp-Dttp-Bound SAMHD1


Mono view


Stereo pair view

A full contact list of Magnesium with other atoms in the Mg binding site number 2 of The Structure of Gtp-Dttp-Bound SAMHD1 within 5.0Å range: probe atom residue distance (Å) B Occ B:Mg701 b:41.8 occ:1.00 O1G A:GTP801 1.9 46.5 1.0 O1B A:GTP801 1.9 41.6 1.0 O2A A:GTP801 2.0 37.9 1.0 O1B A:TTP803 2.1 36.8 1.0 O A:HOH920 2.1 38.4 1.0 O1G A:TTP803 2.2 36.3 1.0 PB A:GTP801 3.0 40.3 1.0 PG A:GTP801 3.1 45.4 1.0 PB A:TTP803 3.3 39.9 1.0 PA A:GTP801 3.3 39.5 1.0 O3B A:GTP801 3.4 42.9 1.0 PG A:TTP803 3.4 40.7 1.0 O3A A:GTP801 3.6 41.8 1.0 NZ B:LYS116 3.6 55.3 1.0 O3B A:TTP803 3.7 39.9 1.0 O3' A:GTP801 3.9 37.2 1.0 O2G A:GTP801 4.1 42.0 1.0 O2B A:TTP803 4.1 38.2 1.0 O3G A:GTP801 4.1 48.1 1.0 O3G A:TTP803 4.1 40.2 1.0 C5' A:GTP801 4.2 37.8 1.0 O5' A:GTP801 4.2 37.5 1.0 O A:HOH997 4.2 48.5 1.0 O A:HOH1069 4.3 57.0 1.0 O2B A:GTP801 4.4 43.0 1.0 O A:HOH1005 4.4 42.5 1.0 O3A A:TTP803 4.4 40.9 1.0 O1A A:GTP801 4.5 39.4 1.0 C3' A:GTP801 4.6 38.3 1.0 O2G A:TTP803 4.6 39.7 1.0 CE B:LYS116 4.8 56.1 1.0 C4' A:GTP801 4.9 38.8 1.0

C.F.Zhu, W.Wei, X.Peng, Y.H.Dong, Y.Gong, X.F.Yu. The Mechanism of Substrate-Controlled Allosteric Regulation of SAMHD1 Activated By Gtp Acta Crystallogr.,Sect.D 2015.
ISSN: ESSN 1399-0047
DOI: 10.1107/S1399004714027527