› 6dwd

X-ray diffraction
1.7Å resolution

SAMHD1 Bound to Clofarabine-TP in the Catalytic Pocket and Allosteric Pocket

Released:
DOI: 10.2210/pdb6dwd/pdb
PDB 6dwd coloured by chain and viewed from the front.
PDB 6dwd coloured by chain and viewed from the side.
PDB 6dwd coloured by chain and viewed from the top.
Source organism: Homo sapiens
Primary publication:
The structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1.
Knecht KM, Buzovetsky O, Schneider C, Thomas D, Srikanth V, Kaderali L, Tofoleanu F, Reiss K, Ferreirós N, Geisslinger G, Batista VS, Ji X, Cinatl J, Keppler OT, Xiong Y
Proc. Natl. Acad. Sci. U.S.A. (2018)
PMID: 30305425

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)
Entry contents:
1 distinct polypeptide molecule
Macromolecule:
Deoxynucleoside triphosphate triphosphohydrolase SAMHD1 Chains: A, B, C, D
Molecule details ›
Chains: A, B, C, D
Length: 550 amino acids
Theoretical weight: 63.43 KDa
Source organism: Homo sapiens
Expression system: Escherichia coli BL21(DE3)
UniProt:
  • Canonical: Q9Y3Z3 (Residues: 113-626; Coverage: 82%)
Gene names: MOP5, SAMHD1
Sequence domains: HD domain

Ligands and Environments

8 bound ligands:
Ligand HDV 8 x HDV
Ligand GTP 4 x GTP
Ligand MG 10 x MG
Ligand NA 23 x NA
Ligand GLY 7 x GLY
Ligand SIN 2 x SIN
Ligand PO4 1 x PO4
Ligand TCE 1 x TCE
No modified residues

Experiments and Validation Details

Entry percentile scores
X-ray source: APS BEAMLINE 24-ID-C
Spacegroup: P21
Unit cell:
a: 80.477Å b: 142.233Å c: 98.79Å
α: 90° β: 114.1° γ: 90°
R-values:
R R work R free
0.178 0.176 0.202
Expression system: Escherichia coli BL21(DE3)

Quick links

Citations

2 citation in other articles

Selective inactivation of hypomethylating agents by SAMHD1 provides a rationale for therapeutic stratification in AML.
Oellerich et al. (2019)
1 more