Iron in PDB 5ao0: Crystal Structure of Human SAMHD1 (Amino Acid Residues 41-583) Bound to Ddgtp

The structure of Crystal Structure of Human SAMHD1 (Amino Acid Residues 41-583) Bound to Ddgtp, PDB code: 5ao0 was solved by D.Schwefel, I.A.Taylor, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	49.423 / 3.73
Space group	H 3 2
Cell size a, b, c (Å), α, β, γ (°)	163.173, 163.173, 260.716, 90.00, 90.00, 120.00
R / Rfree (%)	21.88 / 26.77

The structure of Crystal Structure of Human SAMHD1 (Amino Acid Residues 41-583) Bound to Ddgtp also contains other interesting chemical elements:

Magnesium

(Mg)

2 atoms

The binding sites of Iron atom in the Crystal Structure of Human SAMHD1 (Amino Acid Residues 41-583) Bound to Ddgtp (pdb code 5ao0). This binding sites where shown within 5.0 Angstroms radius around Iron atom.
In total 2 binding sites of Iron where determined in the Crystal Structure of Human SAMHD1 (Amino Acid Residues 41-583) Bound to Ddgtp, PDB code: 5ao0:
Jump to Iron binding site number: 1; 2;

Iron binding site 1 out of 2 in the Crystal Structure of Human SAMHD1 (Amino Acid Residues 41-583) Bound to Ddgtp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 1 of Crystal Structure of Human SAMHD1 (Amino Acid Residues 41-583) Bound to Ddgtp within 5.0Å range: probe atom residue distance (Å) B Occ A:Fe1001 b:62.4 occ:1.00 O1B A:DG32001 2.0 70.3 1.0 NE2 A:HIS206 2.1 66.4 1.0 OD1 A:ASP311 2.1 78.8 1.0 OD2 A:ASP207 2.3 65.0 1.0 NE2 A:HIS167 2.4 59.9 1.0 O3G A:DG32001 2.7 0.1 1.0 CD2 A:HIS206 3.0 72.0 1.0 CG A:ASP311 3.1 80.7 1.0 CE1 A:HIS206 3.1 64.8 1.0 CG A:ASP207 3.2 68.1 1.0 PB A:DG32001 3.3 72.3 1.0 CE1 A:HIS167 3.4 62.0 1.0 CD2 A:HIS167 3.4 57.9 1.0 OD2 A:ASP311 3.4 87.8 1.0 OD1 A:ASP207 3.5 72.6 1.0 O3B A:DG32001 3.8 69.3 1.0 PG A:DG32001 3.8 0.6 1.0 O3A A:DG32001 4.0 0.6 1.0 CG A:HIS206 4.2 73.2 1.0 ND1 A:HIS206 4.2 68.9 1.0 CB A:ASP311 4.3 73.7 1.0 NH1 A:ARG164 4.4 78.6 1.0 O2B A:DG32001 4.4 74.3 1.0 CB A:ASP207 4.5 69.4 1.0 ND1 A:HIS167 4.5 59.8 1.0 CG A:HIS167 4.6 59.4 1.0 CG2 A:VAL171 4.7 50.3 1.0 CD2 A:TYR315 4.7 81.7 1.0 O2G A:DG32001 4.7 0.9 1.0 O A:ASP311 4.8 67.6 1.0 CA A:ASP311 4.9 68.6 1.0 O1G A:DG32001 4.9 0.2 1.0

Iron binding site 2 out of 2 in the Crystal Structure of Human SAMHD1 (Amino Acid Residues 41-583) Bound to Ddgtp


Mono view


Stereo pair view

A full contact list of Iron with other atoms in the Fe binding site number 2 of Crystal Structure of Human SAMHD1 (Amino Acid Residues 41-583) Bound to Ddgtp within 5.0Å range: probe atom residue distance (Å) B Occ B:Fe1001 b:59.4 occ:1.00 O1B B:DG32001 1.9 55.0 1.0 OD1 B:ASP311 2.0 66.7 1.0 NE2 B:HIS167 2.3 64.9 1.0 NE2 B:HIS206 2.4 59.5 1.0 OD2 B:ASP207 2.5 63.3 1.0 O2G B:DG32001 2.7 0.3 1.0 CG B:ASP311 3.0 69.9 1.0 CE1 B:HIS167 3.1 62.7 1.0 PB B:DG32001 3.1 58.6 1.0 OD2 B:ASP311 3.3 68.6 1.0 CD2 B:HIS206 3.3 65.7 1.0 CD2 B:HIS167 3.3 65.2 1.0 CG B:ASP207 3.4 64.8 1.0 CE1 B:HIS206 3.4 60.1 1.0 O3A B:DG32001 3.5 89.0 1.0 OD1 B:ASP207 3.7 64.4 1.0 O3B B:DG32001 3.7 0.2 1.0 PG B:DG32001 3.8 0.7 1.0 NH1 B:ARG164 3.9 64.3 1.0 ND1 B:HIS167 4.3 60.8 1.0 O2B B:DG32001 4.3 59.6 1.0 CB B:ASP311 4.4 74.7 1.0 CD2 B:TYR315 4.4 63.9 1.0 CG B:HIS167 4.4 61.8 1.0 CG B:HIS206 4.5 67.6 1.0 O B:ASP311 4.5 62.4 1.0 ND1 B:HIS206 4.5 65.5 1.0 CG2 B:VAL171 4.7 52.9 1.0 CB B:ASP207 4.7 67.3 1.0 O1G B:DG32001 4.8 0.9 1.0 C B:ASP311 4.8 64.6 1.0 O3G B:DG32001 4.9 0.3 1.0 CA B:ASP311 4.9 69.4 1.0 CE2 B:TYR315 4.9 72.4 1.0

L.H.Arnold, H.C.Groom, S.Kunzelmann, D.Schwefel, S.J.Caswell, P.Ordonez, M.C.Mann, S.Rueschenbaum, D.C.Goldstone, S.Pennell, S.A.Howell, J.P.Stoye, M.Webb, I.A.Taylor, K.N.Bishop. Phospho-Dependent Regulation of SAMHD1 Oligomerisation Couples Catalysis and Restriction. Plos Pathog. V. 11 05194 2015.
ISSN: ISSN 1553-7366
PubMed: 26431200
DOI: 10.1371/JOURNAL.PPAT.1005194