› 6txc

X-ray diffraction
2.84Å resolution

Crystal structure of tetrameric human wt-SAMHD1 (residues 109-626) with GTP, dATP, dCMPNPP and Mg

Released:
DOI: 10.2210/pdb6txc/pdb
PDB entry 6txc coloured by chain, front view.
PDB entry 6txc coloured by chain, side view.
PDB entry 6txc coloured by chain, top view.
Source organism: Homo sapiens
Primary publication:
Crystal structures of SAMHD1 inhibitor complexes reveal the mechanism of water-mediated dNTP hydrolysis.
Morris ER, Caswell SJ, Kunzelmann S, Arnold LH, Purkiss AG, Kelly G, Taylor IA
Nat Commun 11 3165 (2020)
PMID: 32576829

Function and Biology Details

Biochemical function:
  • not assigned
Biological process:
  • not assigned
Cellular component:
  • not assigned
Sequence domains:

Structure analysis Details

Assembly composition:
homo tetramer (preferred)
Assembly name:
PDBe Complex ID:
PDB-CPX-195223 (preferred)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 Chains: A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P
Molecule details ›
Chains: A, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P
Length: 520 amino acids
Theoretical weight: 60.21 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q9Y3Z3 (Residues: 109-626; Coverage: 83%)
Gene names: MOP5, SAMHD1
Sequence domains: HD domain

Ligands and Environments

6 bound ligands:
Ligand FE 16 x FE
Ligand MG 42 x MG
Ligand 0KX 16 x 0KX
Ligand GTP 16 x GTP
Ligand SO4 9 x SO4
Ligand DTP 16 x DTP
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: DIAMOND BEAMLINE I03
Spacegroup: P21
Unit cell:
a: 99.113Å b: 175.239Å c: 277.269Å
α: 90° β: 94.81° γ: 90°
R-values:
R R work R free
0.229 0.228 0.249
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

3 review citations

Targeting the DNA damage response and repair in cancer through nucleotide metabolism.
Helleday et al. (2022)
2 more

4 mentions without citation

Crystal structures of SAMHD1 inhibitor complexes reveal the mechanism of water-mediated dNTP hydrolysis.
Morris et al. (2020)
3 more