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Structure paper

TitleThe structural basis for cancer drug interactions with the catalytic and allosteric sites of SAMHD1.
Journal, issue, pagesProc. Natl. Acad. Sci. U.S.A., Vol. 115, Page E10022-E10031, Year 2018
Publish dateJun 26, 2018 (structure data deposition date)
AuthorsKnecht, K.M. / Buzovetsky, O. / Schneider, C. / Thomas, D. / Srikanth, V. / Kaderali, L. / Tofoleanu, F. / Reiss, K. / Ferreiros, N. / Geisslinger, G. ...Knecht, K.M. / Buzovetsky, O. / Schneider, C. / Thomas, D. / Srikanth, V. / Kaderali, L. / Tofoleanu, F. / Reiss, K. / Ferreiros, N. / Geisslinger, G. / Batista, V.S. / Ji, X. / Cinatl Jr., J. / Keppler, O.T. / Xiong, Y.
External linksProc. Natl. Acad. Sci. U.S.A. / PubMed:30305425
MethodsX-ray diffraction
Resolution1.7 - 2.5 Å
Structure data

PDB-6dw3:
SAMHD1 Bound to Cytarabine-TP in the Catalytic Pocket
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

PDB-6dw4:
SAMHD1 Bound to Cladribine-TP in the Catalytic Pocket and Allosteric Pocket
Method: X-RAY DIFFRACTION / Resolution: 1.99 Å

PDB-6dw5:
SAMHD1 Bound to Gemcitabine-TP in the Catalytic Pocket
Method: X-RAY DIFFRACTION / Resolution: 1.93 Å

PDB-6dw7:
SAMHD1 without Catalytic Nucleotides
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-6dwd:
SAMHD1 Bound to Clofarabine-TP in the Catalytic Pocket and Allosteric Pocket
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-6dwj:
SAMHD1 Bound to Vidarabine-TP in the Catalytic Pocket
Method: X-RAY DIFFRACTION / Resolution: 2.5 Å

PDB-6dwk:
SAMHD1 Bound to Fludarabine-TP in the Catalytic Pocket
Method: X-RAY DIFFRACTION / Resolution: 2.3 Å

Chemicals

ChemComp-HF4:
4-amino-1-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one

ChemComp-DTP:
2'-DEOXYADENOSINE 5'-TRIPHOSPHATE

ChemComp-MG:
Unknown entry

ChemComp-GTP:
GUANOSINE-5'-TRIPHOSPHATE / GTP, energy-carrying molecule*YM

ChemComp-HOH:
WATER

ChemComp-HF7:
2'-deoxy-2-methyladenosine 5'-(tetrahydrogen triphosphate)

ChemComp-NA:
Unknown entry

ChemComp-GTF:
2'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triphosphate)

ChemComp-NI:
NICKEL (II) ION

ChemComp-GLY:
GLYCINE

ChemComp-PO4:
PHOSPHATE ION

ChemComp-HDV:
9-{2-deoxy-2-fluoro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-2-me

ChemComp-SIN:
SUCCINIC ACID

ChemComp-TCE:
3,3',3''-phosphanetriyltripropanoic acid

ChemComp-HEJ:
9-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-9H-purin-6-amine

ChemComp-HFD:
2-fluoro-9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-9H-purin-6-a

ChemComp-TRS:
2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / pH buffer*YM

Source
  • homo sapiens (human)
Keywordshydrolase/hydrolase inhibitor / Complex / deoxynucleoside triphosphate triphosphohydrolase / dNTPase / nucleotide analogue / cytarabine-TP / HYDROLASE / hydrolase inhibitor / hydrolase-hydrolase inhibitor complex / Cladribine-TP / Gemcitabine-TP / Clofarabine-TP / Vidarabine-TP / Fludarabine-TP

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