← Back to search
9ec2

Crystal structure of SAMHD1 dimer bound to an inhibitor obtained from high-throughput chemical tethering to the guanine antiviral acyclovir

Method: X-RAY DIFFRACTION Dmax: 124.5 Å Quality: GOOD
▼

1. Protein Identity and Related Structures Protein Identity & Related Structures

Deoxynucleoside triphosphate triphosphohydrolase SAMHD1

Homo sapiens

UniProt Q9Y3Z3

State in the Current Structure

Assembly Oligomeric State Construct Mutations and Modifications Ligands, Ions and Associated Components Method and Experimental Conditions Structure Quality
1 Protein homooligomer Homooligomer Protein × 4 PDB declaration: tetrameric（4） Consistent with protein copy count Chain A； UniProt 113–626 Chain B； UniProt 113–626 Chain C； UniProt 113–626 Chain D； UniProt 113–626 Not recorded A1BHL N-[5-({2-[(2-amino-6-oxo-1,6-dihydro-9H-purin-9-yl)methoxy]ethyl}amino)-5-oxopentyl]-4,7-dibromo-3-hydroxynaphthalene-2-carboxamide × 4 FE FE (III) ION × 4 X-RAY DIFFRACTION X-ray crystallization conditions：VAPOR DIFFUSION, HANGING DROP；pH 8；293.15 K；Apo DELTA 112- SAMHD1 crystals were obtained by the hanging drop method using 1 micro L of 5 mg/mL Delta 112-SAMHD1 (10 mM Tris-HCl pH 8.0, 150 mM NaCl, 4 mM MgCl2, 0.5 mM TCEP) and 2 L 17% PEG3350, 0.15 M Ammonium citrate pH 7.3. Drops were placed in 20 degrees C for over a week, and large crystal rods and plates were observed Resolution 2.72 Å R-free 0.234

Other States of the Same Protein in the Database

Each row is a biological assembly of the same UniProt protein in another PDB entry. The “Difference from current entry” column identifies evidence-level differences; no tag means the currently parsed fields agree.

Other PDB Difference from Current Entry 9EC2 Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
2E8O Solution structure of the N-terminal SAM-domain of the SAM domain and HD domain containing protein 1 (Dendritic cell-derived IFNG-induced protein) (DCIP) (Monocyte protein 5) (MOP-5) Deposited 2007-01-22 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 23–118（96 aa） Fragment：SAM domain
Not recorded No recorded non-water small molecule SOLUTION NMR
NMR measurement conditions pH 7；296 K；Ionic strength (raw mmCIF value) 120mM；Pressure AMBIENT
NMR sample composition 1.17mM SAM DOMAIN, 20mM d-TRIS-HCL, 100mM NaCl, 1mM d-DTT, 0.02% NaN3; 90% H2O, 10% D2O | 90% H2O/10% D2O
Resolution not provided
3U1N Structure of the catalytic core of human SAMHD1 Deposited 2011-09-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 120–626（507 aa） Fragment：unp residues 120-626
Chain D 120–626（507 aa） Fragment：unp residues 120-626
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) PO4 PHOSPHATE ION × 2 ZN ZINC ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP
Resolution 3.10 Å R-free 0.228
3U1N Structure of the catalytic core of human SAMHD1 Deposited 2011-09-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain B 120–626（507 aa） Fragment：unp residues 120-626
Chain C 120–626（507 aa） Fragment：unp residues 120-626
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) PO4 PHOSPHATE ION × 2 ZN ZINC ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；VAPOR DIFFUSION, HANGING DROP
Resolution 3.10 Å R-free 0.228
4BZB Crystal structure of the tetrameric dGTP-bound SAMHD1 mutant catalytic core Deposited 2013-07-25 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa） Fragment：HD DOMAIN, RESIDUES 113-626
Chain B 113–626（514 aa） Fragment：HD DOMAIN, RESIDUES 113-626
Chain C 113–626（514 aa） Fragment：HD DOMAIN, RESIDUES 113-626
Chain D 113–626（514 aa） Fragment：HD DOMAIN, RESIDUES 113-626
Mutation：YES Mutation：YES Mutation：YES Mutation：YES DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 12 MG MAGNESIUM ION × 8 X-RAY DIFFRACTION
X-ray crystallization conditions pH 7.4；100 MM SPG BUFFER, PH 7.4, 25% PEG 1500
Resolution 1.83 Å R-free 0.206
4BZC Crystal structure of the tetrameric dGTP-bound wild type SAMHD1 catalytic core Deposited 2013-07-25 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa） Fragment：HD DOMAIN, RESIDUES 113-626
Chain B 113–626（514 aa） Fragment：HD DOMAIN, RESIDUES 113-626
Chain C 113–626（514 aa） Fragment：HD DOMAIN, RESIDUES 113-626
Chain D 113–626（514 aa） Fragment：HD DOMAIN, RESIDUES 113-626
Not recorded T8T 2'-deoxyguanosine-5'-O-(1-thiotriphosphate) × 12 MN MANGANESE (II) ION × 4 MG MAGNESIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions pH 6.7；100 MM BIS-TRIS PH 6.7 AND 25% (W/V) PEG1500
Resolution 2.88 Å R-free 0.245
4CC9 Crystal structure of human SAMHD1 (amino acid residues 582-626) bound to Vpx isolated from sooty mangabey and human DCAF1 (amino acid residues 1058-1396) Deposited 2013-10-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain C 582–626（45 aa） Fragment：RESIDUES 582-626
Not recorded PG4 TETRAETHYLENE GLYCOL × 2 ZN ZINC ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions 0.2 M MAGNESIUM CHLORIDE, 0.1 M HEPES PH 7.5, 15% PEG 400
Resolution 2.47 Å R-free 0.216
4MZ7 Structural insight into dGTP-dependent activation of tetrameric SAMHD1 deoxynucleoside triphosphate triphosphohydrolase Deposited 2013-09-29 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 109–626（518 aa） Fragment：UNP residues 109-626
Chain B 109–626（518 aa） Fragment：UNP residues 109-626
Mutation：C266Y Mutation：C266Y ZN ZINC ION × 4 DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 10 MG MAGNESIUM ION × 4 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；289 K；0.1M MES (pH 6.5), 25%(w/v) polyethylene glycol monomethyle ether 550, VAPOR DIFFUSION, SITTING DROP, temperature 289K
Resolution 1.80 Å R-free 0.226
4Q7H Crystal structure of SAMHD1 catalytic core with GTP Deposited 2014-04-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 109–626（518 aa） Fragment：HD-domain, UNP residues 109-626
Chain B 109–626（518 aa） Fragment：HD-domain, UNP residues 109-626
Mutation：C266Y Mutation：C266Y ZN ZINC ION × 2 GTP GUANOSINE-5'-TRIPHOSPHATE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；0.2M Lithium citrate tribasic tetrahydrate, 24% PEG3350, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.59 Å R-free 0.248
4Q7H Crystal structure of SAMHD1 catalytic core with GTP Deposited 2014-04-25 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 109–626（518 aa） Fragment：HD-domain, UNP residues 109-626
Chain D 109–626（518 aa） Fragment：HD-domain, UNP residues 109-626
Mutation：C266Y Mutation：C266Y ZN ZINC ION × 2 GTP GUANOSINE-5'-TRIPHOSPHATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 8；298 K；0.2M Lithium citrate tribasic tetrahydrate, 24% PEG3350, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Resolution 2.59 Å R-free 0.248
4QFX Crystal structure of the tetrameric dGTP/dATP-bound SAMHD1 (RN206) mutant catalytic core Deposited 2014-05-21 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa） Fragment：UNP residues 113-626
Chain B 113–626（514 aa） Fragment：UNP residues 113-626
Chain C 113–626（514 aa） Fragment：UNP residues 113-626
Chain D 113–626（514 aa） Fragment：UNP residues 113-626
Mutation：H206R/D207N Mutation：H206R/D207N Mutation：H206R/D207N Mutation：H206R/D207N DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 8 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 8 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；0.1 M SPG, pH 6.5, 25% PEG1500, 20% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 2.20 Å R-free 0.270
4QFY Crystal structure of the tetrameric dGTP/dCTP-bound SAMHD1 (RN206) mutant catalytic core Deposited 2014-05-22 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa） Fragment：UNP residues 113-626
Chain B 113–626（514 aa） Fragment：UNP residues 113-626
Chain C 113–626（514 aa） Fragment：UNP residues 113-626
Chain D 113–626（514 aa） Fragment：UNP residues 113-626
Mutation：H206R/D207N Mutation：H206R/D207N Mutation：H206R/D207N Mutation：H206R/D207N DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 8 DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 8 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；0.1 M SPG, pH 6.5, 25% PEG1500, 20% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 2.10 Å R-free 0.269
4QFZ Crystal structure of the tetrameric dGTP/dTTP-bound SAMHD1 (RN206) mutant catalytic core Deposited 2014-05-22 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa） Fragment：UNP residues 113-626
Chain B 113–626（514 aa） Fragment：UNP residues 113-626
Chain C 113–626（514 aa） Fragment：UNP residues 113-626
Chain D 113–626（514 aa） Fragment：UNP residues 113-626
Mutation：H206R/D207N Mutation：H206R/D207N Mutation：H206R/D207N Mutation：H206R/D207N DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 4 TTP THYMIDINE-5'-TRIPHOSPHATE × 8 MG MAGNESIUM ION × 9 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；0.1 M SPG, pH 6.5, 25% PEG1500, 20% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 2.30 Å R-free 0.250
4QG0 Crystal structure of the tetrameric dGTP/dUTP-bound SAMHD1 (RN206) mutant catalytic core Deposited 2014-05-22 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa） Fragment：UNP residues 113-626
Chain B 113–626（514 aa） Fragment：UNP residues 113-626
Chain C 113–626（514 aa） Fragment：UNP residues 113-626
Chain D 113–626（514 aa） Fragment：UNP residues 113-626
Mutation：H206R/D207N Mutation：H206R/D207N Mutation：H206R/D207N Mutation：H206R/D207N DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 4 DUT DEOXYURIDINE-5'-TRIPHOSPHATE × 8 MG MAGNESIUM ION × 7 EDO 1,2-ETHANEDIOL × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；0.1 M SPG, pH 6.5, 25% PEG1500, 20% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 2.30 Å R-free 0.250
4QG1 Crystal structure of the tetrameric GTP/dATP-bound SAMHD1 (RN206) mutant catalytic core Deposited 2014-05-22 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa） Fragment：UNP residues 113-626
Chain B 113–626（514 aa） Fragment：UNP residues 113-626
Chain C 113–626（514 aa） Fragment：UNP residues 113-626
Chain D 113–626（514 aa） Fragment：UNP residues 113-626
Mutation：H206R/D207N Mutation：H206R/D207N Mutation：H206R/D207N Mutation：H206R/D207N DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 8 MG MAGNESIUM ION × 4 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；0.1 M SPG, pH 6.5, 25% PEG1500, 20% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 2.20 Å R-free 0.264
4QG2 Crystal structure of the tetrameric GTP/dATP/ATP-bound SAMHD1 (RN206) mutant catalytic core Deposited 2014-05-22 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa） Fragment：UNP residues 113-626
Chain B 113–626（514 aa） Fragment：UNP residues 113-626
Chain C 113–626（514 aa） Fragment：UNP residues 113-626
Chain D 113–626（514 aa） Fragment：UNP residues 113-626
Mutation：H206R/D207N Mutation：H206R/D207N Mutation：H206R/D207N Mutation：H206R/D207N GTP GUANOSINE-5'-TRIPHOSPHATE × 4 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；0.1 M SPG, pH 6.5, 25% PEG1500, 20% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 2.25 Å R-free 0.271
4QG4 Crystal structure of the tetrameric GTP/dATP/ATP-bound SAMHD1 (H210A) mutant catalytic core Deposited 2014-05-22 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa） Fragment：UNP residues 113-626
Chain B 113–626（514 aa） Fragment：UNP residues 113-626
Chain C 113–626（514 aa） Fragment：UNP residues 113-626
Chain D 113–626（514 aa） Fragment：UNP residues 113-626
Mutation：H210A Mutation：H210A Mutation：H210A Mutation：H210A GTP GUANOSINE-5'-TRIPHOSPHATE × 4 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 4 ZN ZINC ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；0.1 M SPG, pH 6.5, 25% PEG1500, 20% ethylene glycol, VAPOR DIFFUSION, SITTING DROP, temperature 298K
Resolution 2.10 Å R-free 0.245
4RXO The structure of GTP-bound SAMHD1 Deposited 2014-12-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 109–626（518 aa）
Chain B 109–626（518 aa）
Not recorded ZN ZINC ION × 2 PO4 PHOSPHATE ION × 2 GTP GUANOSINE-5'-TRIPHOSPHATE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；295 K；0.2 M sodium chloride, 0.1M Na/K phosphate, and 25% w/v polyethylene glycol 1000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Resolution 2.60 Å R-free 0.222
4RXO The structure of GTP-bound SAMHD1 Deposited 2014-12-11 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 109–626（518 aa）
Chain D 109–626（518 aa）
Not recorded ZN ZINC ION × 2 PO4 PHOSPHATE ION × 2 GTP GUANOSINE-5'-TRIPHOSPHATE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6.5；295 K；0.2 M sodium chloride, 0.1M Na/K phosphate, and 25% w/v polyethylene glycol 1000, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Resolution 2.60 Å R-free 0.222
4RXP The structure of GTP-dATP-bound SAMHD1 Deposited 2014-12-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 109–626（518 aa）
Chain B 109–626（518 aa）
Not recorded DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 8 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.1 M lithium sulfate monohydrate, 0.1M sodium citrate tribasic dihydrate, and 20% w/v polyethylene glycol 1000, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Resolution 2.10 Å R-free 0.208
4RXQ The structure of GTP-dUTP-bound SAMHD1 Deposited 2014-12-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 109–626（518 aa）
Chain B 109–626（518 aa）
Not recorded GTP GUANOSINE-5'-TRIPHOSPHATE × 4 DUT DEOXYURIDINE-5'-TRIPHOSPHATE × 8 MG MAGNESIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.1 M lithium sulfate monohydrate, 0.1M sodium citrate tribasic dihydrate, and 20% w/v polyethylene glycol 1000, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Resolution 2.10 Å R-free 0.229
4RXR The structure of GTP-dCTP-bound SAMHD1 Deposited 2014-12-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 109–626（518 aa）
Chain B 109–626（518 aa）
Not recorded DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE × 8 MG MAGNESIUM ION × 4 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.1 M lithium sulfate monohydrate, 0.1M sodium citrate tribasic dihydrate, and 20% w/v polyethylene glycol 1000 , pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Resolution 2.12 Å R-free 0.213
4RXS The structure of GTP-dTTP-bound SAMHD1 Deposited 2014-12-11 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 109–626（518 aa）
Chain B 109–626（518 aa）
Not recorded GTP GUANOSINE-5'-TRIPHOSPHATE × 4 TTP THYMIDINE-5'-TRIPHOSPHATE × 8 MG MAGNESIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 5.5；295 K；0.1 M lithium sulfate monohydrate, 0.1M sodium citrate tribasic dihydrate, and 20% w/v polyethylene glycol 1000 , pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 295K
Resolution 2.20 Å R-free 0.222
4TNP Structural basis of cellular dNTP regulation, SAMHD1-GTP-dCTP-cCTP complex Deposited 2014-06-04 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa） Fragment：UNP residues 113-626
Chain B 113–626（514 aa） Fragment：UNP residues 113-626
Chain C 113–626（514 aa） Fragment：UNP residues 113-626
Chain D 113–626（514 aa） Fragment：UNP residues 113-626
Not recorded DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE × 8 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；298 K；SPG buffer, PEG 1500
Resolution 2.00 Å R-free 0.222
4TNQ Structural basis of cellular dNTP regulation, SAMHD1-GTP-dTTP-dTTP complex Deposited 2014-06-04 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa） Fragment：UNP residues 113-626
Chain B 113–626（514 aa） Fragment：UNP residues 113-626
Chain C 113–626（514 aa） Fragment：UNP residues 113-626
Chain D 113–626（514 aa） Fragment：UNP residues 113-626
Not recorded TTP THYMIDINE-5'-TRIPHOSPHATE × 8 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；298 K；SPG buffer, PEG 1500
Resolution 2.55 Å R-free 0.198
4TNR Structure basis of cellular dNTP regulation, SAMHD1-GTP-dATP-dATP complex Deposited 2014-06-04 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa） Fragment：UNP residues 113-626
Chain B 113–626（514 aa） Fragment：UNP residues 113-626
Chain C 113–626（514 aa） Fragment：UNP residues 113-626
Chain D 113–626（514 aa） Fragment：UNP residues 113-626
Not recorded DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 7 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；298 K；SPG buffer, PEG 1500
Resolution 2.75 Å R-free 0.242
4TNX Structure basis of cellular dNTP regulation, SAMHD1-GTP-dGTP complex Deposited 2014-06-05 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa） Fragment：UNP residues 113-626
Chain B 113–626（514 aa） Fragment：UNP residues 113-626
Chain C 113–626（514 aa） Fragment：UNP residues 113-626
Chain D 113–626（514 aa） Fragment：UNP residues 113-626
Not recorded DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 4 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 4 3PO TRIPHOSPHATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；298 K；SPG buffer, PEG 1500
Resolution 2.31 Å R-free 0.226
4TNY Structural basis of cellular dNTP regulation, SAMHD1-dGTP-dATP-dGTP complex Deposited 2014-06-05 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa） Fragment：UNP residues 113-626
Chain B 113–626（514 aa） Fragment：UNP residues 113-626
Chain C 113–626（514 aa） Fragment：UNP residues 113-626
Chain D 113–626（514 aa） Fragment：UNP residues 113-626
Not recorded DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 8 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；298 K；SPG buffer, PEG 1500
Resolution 2.60 Å R-free 0.244
4TNZ Structure basis of cellular dNTP regulation, SAMHD1-GTP-dATP-dTTP complex Deposited 2014-06-05 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa）
Chain B 113–626（514 aa）
Chain C 113–626（514 aa）
Chain D 113–626（514 aa）
Not recorded TTP THYMIDINE-5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 8 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；298 K；SPG buffer, PEG 1500
Resolution 2.38 Å R-free 0.243
4TO0 Structure basis of cellular dNTP regulation, SAMHD1-GTP-dATP-dCTP complex Deposited 2014-06-05 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa） Fragment：UNP residues 113-626
Chain B 113–626（514 aa） Fragment：UNP residues 113-626
Chain C 113–626（514 aa） Fragment：UNP residues 113-626
Chain D 113–626（514 aa） Fragment：UNP residues 113-626
Not recorded DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE × 4 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；298 K；SPG buffer, PEG 1500
Resolution 2.30 Å R-free 0.222
4TO1 Structure basis of cellular dNTP regulation, SAMHD1-GTP-dATP/dCTP-dCTP complex Deposited 2014-06-05 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa） Fragment：UNP residues 113-626
Chain B 113–626（514 aa） Fragment：UNP residues 113-626
Chain C 113–626（514 aa） Fragment：UNP residues 113-626
Chain D 113–626（514 aa） Fragment：UNP residues 113-626
Not recorded DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE × 6 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 2 MG MAGNESIUM ION × 4 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；298 K；SPG buffer, PEG 1500
Resolution 2.55 Å R-free 0.235
4TO2 Structure basis of cellular dNTP regulation, SAMHD1-dGTP-dGTP-dGTP/dTTP complex Deposited 2014-06-05 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa）
Chain B 113–626（514 aa）
Chain C 113–626（514 aa）
Chain D 113–626（514 aa）
Not recorded DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 11 MG MAGNESIUM ION × 8 TTP THYMIDINE-5'-TRIPHOSPHATE × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；298 K；SPG buffer, PEG 1500
Resolution 2.27 Å R-free 0.234
4TO3 Structural basis of cellular dNTP regulation, SAMHD1-dGTP-dGTP-dCTP complex Deposited 2014-06-05 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa）
Chain B 113–626（514 aa）
Chain C 113–626（514 aa）
Chain D 113–626（514 aa）
Not recorded DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 8 DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 8 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；298 K；SPG buffer, PEG 1500
Resolution 2.20 Å R-free 0.204
4TO4 Structure basis of cellular dNTP regulation, SAMHD1-GTP-dGTP-dCTP complex Deposited 2014-06-05 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa）
Chain B 113–626（514 aa）
Chain C 113–626（514 aa）
Chain D 113–626（514 aa）
Not recorded DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 8 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 4 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；298 K；SPG buffer, PEG 1500
Resolution 2.10 Å R-free 0.225
4TO5 Structure basis of cellular dNTP regulation, SAMHD1-GTP-dTTP-dCTP complex Deposited 2014-06-05 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa） Fragment：UNP residues 113-626
Chain B 113–626（514 aa） Fragment：UNP residues 113-626
Chain C 113–626（514 aa） Fragment：UNP residues 113-626
Chain D 113–626（514 aa） Fragment：UNP residues 113-626
Not recorded DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE × 4 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 TTP THYMIDINE-5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；298 K；SPG buffer, PEG 1500
Resolution 2.80 Å R-free 0.285
4TO6 Structure basis of cellular dNTP regulation, SAMHD1-dGTP-dATP-dTTP/dGTP complex Deposited 2014-06-05 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa）
Chain B 113–626（514 aa）
Chain C 113–626（514 aa）
Chain D 113–626（514 aa）
Not recorded TTP THYMIDINE-5'-TRIPHOSPHATE × 3 DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 5 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；298 K；SPG buffer, PEG 1500
Resolution 2.33 Å R-free 0.244
4ZWE Crystal structure of the dGTP-bound catalytic core of SAMHD1 T592V mutant Deposited 2015-05-19 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa） Fragment：residues 113-626
Chain B 113–626（514 aa） Fragment：residues 113-626
Chain C 113–626（514 aa） Fragment：residues 113-626
Chain D 113–626（514 aa） Fragment：residues 113-626
Mutation：H206R, D207N, T592V Mutation：H206R, D207N, T592V Mutation：H206R, D207N, T592V Mutation：H206R, D207N, T592V DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 12 MG MAGNESIUM ION × 5 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；298 K；SPG buffer, PEG 1500
Resolution 2.81 Å R-free 0.248
4ZWE Crystal structure of the dGTP-bound catalytic core of SAMHD1 T592V mutant Deposited 2015-05-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 113–626（514 aa） Fragment：residues 113-626
Chain D 113–626（514 aa） Fragment：residues 113-626
Mutation：H206R, D207N, T592V Mutation：H206R, D207N, T592V DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 7 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；298 K；SPG buffer, PEG 1500
Resolution 2.81 Å R-free 0.248
4ZWE Crystal structure of the dGTP-bound catalytic core of SAMHD1 T592V mutant Deposited 2015-05-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 113–626（514 aa） Fragment：residues 113-626
Chain C 113–626（514 aa） Fragment：residues 113-626
Mutation：H206R, D207N, T592V Mutation：H206R, D207N, T592V DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 6 MG MAGNESIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；298 K；SPG buffer, PEG 1500
Resolution 2.81 Å R-free 0.248
4ZWE Crystal structure of the dGTP-bound catalytic core of SAMHD1 T592V mutant Deposited 2015-05-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain B 113–626（514 aa） Fragment：residues 113-626
Chain C 113–626（514 aa） Fragment：residues 113-626
Mutation：H206R, D207N, T592V Mutation：H206R, D207N, T592V DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 5 MG MAGNESIUM ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；298 K；SPG buffer, PEG 1500
Resolution 2.81 Å R-free 0.248
4ZWE Crystal structure of the dGTP-bound catalytic core of SAMHD1 T592V mutant Deposited 2015-05-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 5 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain B 113–626（514 aa） Fragment：residues 113-626
Chain D 113–626（514 aa） Fragment：residues 113-626
Mutation：H206R, D207N, T592V Mutation：H206R, D207N, T592V DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 6 MG MAGNESIUM ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；298 K；SPG buffer, PEG 1500
Resolution 2.81 Å R-free 0.248
4ZWG Crystal structure of the GTP-dATP-bound catalytic core of SAMHD1 phosphomimetic T592E mutant Deposited 2015-05-19 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa） Fragment：residues 113-626
Chain B 113–626（514 aa） Fragment：residues 113-626
Chain C 113–626（514 aa） Fragment：residues 113-626
Chain D 113–626（514 aa） Fragment：residues 113-626
Mutation：H206R, D207N, T592E Mutation：H206R, D207N, T592E Mutation：H206R, D207N, T592E Mutation：H206R, D207N, T592E DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 8 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；298 K；SPG buffer, PEG 1500
Resolution 2.30 Å R-free 0.246
4ZWG Crystal structure of the GTP-dATP-bound catalytic core of SAMHD1 phosphomimetic T592E mutant Deposited 2015-05-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 113–626（514 aa） Fragment：residues 113-626
Chain D 113–626（514 aa） Fragment：residues 113-626
Mutation：H206R, D207N, T592E Mutation：H206R, D207N, T592E DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 GTP GUANOSINE-5'-TRIPHOSPHATE × 2 MG MAGNESIUM ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；298 K；SPG buffer, PEG 1500
Resolution 2.30 Å R-free 0.246
4ZWG Crystal structure of the GTP-dATP-bound catalytic core of SAMHD1 phosphomimetic T592E mutant Deposited 2015-05-19 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain B 113–626（514 aa） Fragment：residues 113-626
Chain C 113–626（514 aa） Fragment：residues 113-626
Mutation：H206R, D207N, T592E Mutation：H206R, D207N, T592E DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 GTP GUANOSINE-5'-TRIPHOSPHATE × 2 MG MAGNESIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；pH 7.4；298 K；SPG buffer, PEG 1500
Resolution 2.30 Å R-free 0.246
5AO0 Crystal structure of human SAMHD1 (amino acid residues 41-583) bound to ddGTP Deposited 2015-09-09 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 41–583（543 aa） Fragment：RESIDUES 41-583
Chain B 41–583（543 aa） Fragment：RESIDUES 41-583
Not recorded FE FE (III) ION × 4 DG3 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE × 8 MG MAGNESIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions 160 MM SUCCINIC ACID, 11% PEG 3350, PH 7
Resolution 3.73 Å R-free 0.268
5AO1 Crystal structure of human SAMHD1 (amino acid residues 115-583) bound to ddGTP Deposited 2015-09-09 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 115–583（469 aa） Fragment：UNP RESIDUES 115-583
Chain B 115–583（469 aa） Fragment：UNP RESIDUES 115-583
Chain C 115–583（469 aa） Fragment：UNP RESIDUES 115-583
Chain D 115–583（469 aa） Fragment：UNP RESIDUES 115-583
Not recorded FE FE (III) ION × 4 DG3 2'-3'-DIDEOXYGUANOSINE-5'-TRIPHOSPHATE × 8 SO4 SULFATE ION × 4 MG MAGNESIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions 100 MM BIS TRIS PROPANE-HCL, 150 MM NA2SO4, 13.5% PEG 3350 PH 6.5
Resolution 2.54 Å R-free 0.220
5AO2 Crystal structure of human SAMHD1 (amino acid residues 115-583) R164A variant bound to dGTP Deposited 2015-09-09 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 115–583（469 aa） Fragment：UNP RESIDUES 115-583
Chain B 115–583（469 aa） Fragment：UNP RESIDUES 115-583
Chain C 115–583（469 aa） Fragment：UNP RESIDUES 115-583
Chain D 115–583（469 aa） Fragment：UNP RESIDUES 115-583
Mutation：YES Mutation：YES Mutation：YES Mutation：YES FE FE (III) ION × 4 DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 4 X-RAY DIFFRACTION
X-ray crystallization conditions 0.2 M SODIUM CITRATE, 0.1 M BIS TRIS PROPANE-HCL, 20% PEG 3350, PH 8.5
Resolution 2.97 Å R-free 0.234
5AO3 Crystal structure of human SAMHD1 (amino acid residues 115-626) bound to GTP Deposited 2015-09-09 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 115–626（512 aa） Fragment：UNP RESIDUES 115-626
Chain B 115–626（512 aa） Fragment：UNP RESIDUES 115-626
Chain C 115–626（512 aa） Fragment：UNP RESIDUES 115-626
Chain D 115–626（512 aa） Fragment：UNP RESIDUES 115-626
Not recorded FE FE (III) ION × 4 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 SO4 SULFATE ION × 11 X-RAY DIFFRACTION
X-ray crystallization conditions 0.2 M AMMONIUM SULPHATE, 20% PEG 3350
Resolution 3.00 Å R-free 0.247
5AO4 Crystal structure of in vitro phosphorylated human SAMHD1 (amino acid residues 115-626) bound to GTP Deposited 2015-09-09 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 115–626（512 aa） Fragment：RESIDUES 115-626
Chain B 115–626（512 aa） Fragment：RESIDUES 115-626
Chain C 115–626（512 aa） Fragment：RESIDUES 115-626
Chain D 115–626（512 aa） Fragment：RESIDUES 115-626
Not recorded FE FE (III) ION × 4 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 X-RAY DIFFRACTION
X-ray crystallization conditions 0.2 M SODIUM FORMATE, 20% PEG 3350
Resolution 3.70 Å R-free 0.308
6CM2 SAMHD1 HD domain bound to decitabine triphosphate Deposited 2018-03-02 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa）
Chain B 113–626（514 aa）
Chain C 113–626（514 aa）
Chain D 113–626（514 aa）
Mutation：H94R, D95N Mutation：H94R, D95N Mutation：H94R, D95N Mutation：H94R, D95N F6G 6-amino-3-{2-deoxy-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-erythro-pentofuranosyl}-3,4-dihydro-1,3,5-triazin-2(1H)-one × 8 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions BATCH MODE；298 K；SPG buffer, PEG 1500
Resolution 2.14 Å R-free 0.225
6DW3 SAMHD1 Bound to Cytarabine-TP in the Catalytic Pocket Deposited 2018-06-26 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa）
Chain B 113–626（514 aa）
Chain C 113–626（514 aa）
Chain D 113–626（514 aa）
Mutation：H206R, D207N Mutation：H206R, D207N Mutation：H206R, D207N Mutation：H206R, D207N HF4 4-amino-1-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one × 4 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 8 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 X-RAY DIFFRACTION
X-ray crystallization conditions MICROBATCH；298 K；100 MM BIS-TRIS PH 6.7 AND 25% (W/V) PEG1500
Resolution 2.20 Å R-free 0.228
6DW4 SAMHD1 Bound to Cladribine-TP in the Catalytic Pocket and Allosteric Pocket Deposited 2018-06-26 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa）
Chain B 113–626（514 aa）
Chain C 113–626（514 aa）
Chain D 113–626（514 aa）
Mutation：H206R, D207N Mutation：H206R, D207N Mutation：H206R, D207N Mutation：H206R, D207N HF7 2'-deoxy-2-methyladenosine 5'-(tetrahydrogen triphosphate) × 8 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 8 NA SODIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions MICROBATCH；298 K；100 MM BIS-TRIS PH 6.7 AND 25% (W/V) PEG1500
Resolution 1.99 Å R-free 0.202
6DW5 SAMHD1 Bound to Gemcitabine-TP in the Catalytic Pocket Deposited 2018-06-26 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa）
Chain B 113–626（514 aa）
Chain C 113–626（514 aa）
Chain D 113–626（514 aa）
Mutation：H206R, D207N Mutation：H206R, D207N Mutation：H206R, D207N Mutation：H206R, D207N GTF 2'-deoxy-2',2'-difluorocytidine 5'-(tetrahydrogen triphosphate) × 4 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 10 NA SODIUM ION × 4 NI NICKEL (II) ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions MICROBATCH；298 K；100 MM BIS-TRIS PH 6.7 AND 25% (W/V) PEG1500
Resolution 1.93 Å R-free 0.205
6DW7 SAMHD1 without Catalytic Nucleotides Deposited 2018-06-26 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa）
Chain B 113–626（514 aa）
Chain C 113–626（514 aa）
Chain D 113–626（514 aa）
Mutation：H206R, D207N Mutation：H206R, D207N Mutation：H206R, D207N Mutation：H206R, D207N DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 4 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 GLY GLYCINE × 2 NA SODIUM ION × 3 PO4 PHOSPHATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions MICROBATCH；298 K；100 MM BIS-TRIS PH 6.7 AND 25% (W/V) PEG1500
Resolution 2.50 Å R-free 0.250
6DWD SAMHD1 Bound to Clofarabine-TP in the Catalytic Pocket and Allosteric Pocket Deposited 2018-06-26 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa）
Chain B 113–626（514 aa）
Chain C 113–626（514 aa）
Chain D 113–626（514 aa）
Mutation：H206R, D207N Mutation：H206R, D207N Mutation：H206R, D207N Mutation：H206R, D207N HDV 9-{2-deoxy-2-fluoro-5-O-[(R)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-2-me thyl-9H-purin-6-amine × 8 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 10 NA SODIUM ION × 23 GLY GLYCINE × 7 SIN SUCCINIC ACID × 2 PO4 PHOSPHATE ION × 1 TCE 3,3',3''-phosphanetriyltripropanoic acid × 1 X-RAY DIFFRACTION
X-ray crystallization conditions MICROBATCH；298 K；100 MM BIS-TRIS PH 6.7 AND 25% (W/V) PEG1500
Resolution 1.70 Å R-free 0.202
6DWJ SAMHD1 Bound to Vidarabine-TP in the Catalytic Pocket Deposited 2018-06-26 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa）
Chain B 113–626（514 aa）
Chain C 113–626（514 aa）
Chain D 113–626（514 aa）
Mutation：H206R, D207N Mutation：H206R, D207N Mutation：H206R, D207N Mutation：H206R, D207N HEJ 9-{5-O-[(S)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-9H-purin-6-amine × 4 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 10 NA SODIUM ION × 17 GLY GLYCINE × 1 PO4 PHOSPHATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions MICROBATCH；298 K；100 MM BIS-TRIS PH 6.7 AND 25% (W/V) PEG1500
Resolution 2.50 Å R-free 0.208
6DWK SAMHD1 Bound to Fludarabine-TP in the Catalytic Pocket Deposited 2018-06-26 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa）
Chain B 113–626（514 aa）
Chain C 113–626（514 aa）
Chain D 113–626（514 aa）
Mutation：H206R, D207N Mutation：H206R, D207N Mutation：H206R, D207N Mutation：H206R, D207N HFD 2-fluoro-9-{5-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}-9H-purin-6-a mine × 4 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 9 NA SODIUM ION × 23 GLY GLYCINE × 12 TRS 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL × 2 PO4 PHOSPHATE ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions MICROBATCH；298 K；100 MM BIS-TRIS PH 6.7 AND 25% (W/V) PEG1500
Resolution 2.30 Å R-free 0.212
6TX0 Crystal structure of tetrameric human D137N-SAMHD1 (residues 109-626) with XTP, dAMPNPP and Mg Deposited 2020-01-13 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 109–626（518 aa）
Chain B 109–626（518 aa）
Mutation：D137N Mutation：D137N FE FE (III) ION × 4 MG MAGNESIUM ION × 12 DZ4 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine × 8 CZF [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M Bistris methane-HCl pH 6, 16% (w/v) PEG 3350
Resolution 2.01 Å R-free 0.228
6TXA Crystal structure of tetrameric human D137N-SAMHD1 (residues 109-626) with XTP, dGMPNPP and Mg Deposited 2020-01-13 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 109–626（518 aa）
Chain B 109–626（518 aa）
Chain C 109–626（518 aa）
Chain D 109–626（518 aa）
Mutation：D137N Mutation：D137N Mutation：D137N Mutation：D137N FE FE (III) ION × 4 MG MAGNESIUM ION × 12 XG4 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine × 8 CZF [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 4 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M Bistris methane-HCl pH 6, 15% (w/v) PEG 3350, 0.15 M Li2SO4.
Resolution 2.85 Å R-free 0.212
6TXA Crystal structure of tetrameric human D137N-SAMHD1 (residues 109-626) with XTP, dGMPNPP and Mg Deposited 2020-01-13 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain E 109–626（518 aa）
Chain F 109–626（518 aa）
Chain G 109–626（518 aa）
Chain H 109–626（518 aa）
Mutation：D137N Mutation：D137N Mutation：D137N Mutation：D137N FE FE (III) ION × 4 MG MAGNESIUM ION × 12 XG4 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine × 8 CZF [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 4 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M Bistris methane-HCl pH 6, 15% (w/v) PEG 3350, 0.15 M Li2SO4.
Resolution 2.85 Å R-free 0.212
6TXA Crystal structure of tetrameric human D137N-SAMHD1 (residues 109-626) with XTP, dGMPNPP and Mg Deposited 2020-01-13 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain I 109–626（518 aa）
Chain J 109–626（518 aa）
Chain K 109–626（518 aa）
Chain L 109–626（518 aa）
Mutation：D137N Mutation：D137N Mutation：D137N Mutation：D137N FE FE (III) ION × 4 MG MAGNESIUM ION × 12 XG4 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine × 8 CZF [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 4 SO4 SULFATE ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M Bistris methane-HCl pH 6, 15% (w/v) PEG 3350, 0.15 M Li2SO4.
Resolution 2.85 Å R-free 0.212
6TXA Crystal structure of tetrameric human D137N-SAMHD1 (residues 109-626) with XTP, dGMPNPP and Mg Deposited 2020-01-13 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain M 109–626（518 aa）
Chain N 109–626（518 aa）
Chain O 109–626（518 aa）
Chain P 109–626（518 aa）
Mutation：D137N Mutation：D137N Mutation：D137N Mutation：D137N FE FE (III) ION × 4 MG MAGNESIUM ION × 12 XG4 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]guanosine × 8 CZF [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 4 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M Bistris methane-HCl pH 6, 15% (w/v) PEG 3350, 0.15 M Li2SO4.
Resolution 2.85 Å R-free 0.212
6TXC Crystal structure of tetrameric human wt-SAMHD1 (residues 109-626) with GTP, dATP, dCMPNPP and Mg Deposited 2020-01-14 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 109–626（518 aa）
Chain B 109–626（518 aa）
Chain C 109–626（518 aa）
Chain D 109–626（518 aa）
Not recorded FE FE (III) ION × 4 MG MAGNESIUM ION × 12 0KX 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine × 4 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 SO4 SULFATE ION × 4 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M Bistris methane-HCL pH 6, 17% (w/v) PEG 3350, 0.15 M Li2SO4.
Resolution 2.84 Å R-free 0.249
6TXC Crystal structure of tetrameric human wt-SAMHD1 (residues 109-626) with GTP, dATP, dCMPNPP and Mg Deposited 2020-01-14 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain E 109–626（518 aa）
Chain F 109–626（518 aa）
Chain G 109–626（518 aa）
Chain H 109–626（518 aa）
Not recorded FE FE (III) ION × 4 MG MAGNESIUM ION × 9 0KX 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine × 4 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 SO4 SULFATE ION × 1 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M Bistris methane-HCL pH 6, 17% (w/v) PEG 3350, 0.15 M Li2SO4.
Resolution 2.84 Å R-free 0.249
6TXC Crystal structure of tetrameric human wt-SAMHD1 (residues 109-626) with GTP, dATP, dCMPNPP and Mg Deposited 2020-01-14 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain I 109–626（518 aa）
Chain J 109–626（518 aa）
Chain K 109–626（518 aa）
Chain L 109–626（518 aa）
Not recorded FE FE (III) ION × 4 MG MAGNESIUM ION × 11 0KX 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine × 4 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 SO4 SULFATE ION × 3 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M Bistris methane-HCL pH 6, 17% (w/v) PEG 3350, 0.15 M Li2SO4.
Resolution 2.84 Å R-free 0.249
6TXC Crystal structure of tetrameric human wt-SAMHD1 (residues 109-626) with GTP, dATP, dCMPNPP and Mg Deposited 2020-01-14 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain M 109–626（518 aa）
Chain N 109–626（518 aa）
Chain O 109–626（518 aa）
Chain P 109–626（518 aa）
Not recorded FE FE (III) ION × 4 MG MAGNESIUM ION × 10 0KX 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine × 4 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 SO4 SULFATE ION × 1 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M Bistris methane-HCL pH 6, 17% (w/v) PEG 3350, 0.15 M Li2SO4.
Resolution 2.84 Å R-free 0.249
6TXE Crystal structure of tetrameric human wt-SAMHD1 (residues 109-626) with GTP, dATP, dTMPNPP and Mg Deposited 2020-01-14 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 109–626（518 aa）
Chain B 109–626（518 aa）
Chain C 109–626（518 aa）
Chain D 109–626（518 aa）
Not recorded FE FE (III) ION × 4 MG MAGNESIUM ION × 8 1FZ 5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]thymidine × 4 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M Bistris methane-HCl pH 6, 19% (w/v) PEG 3350, 0.15 M Li2SO4
Resolution 3.19 Å R-free 0.252
6TXE Crystal structure of tetrameric human wt-SAMHD1 (residues 109-626) with GTP, dATP, dTMPNPP and Mg Deposited 2020-01-14 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain E 109–626（518 aa）
Chain F 109–626（518 aa）
Chain G 109–626（518 aa）
Chain H 109–626（518 aa）
Not recorded FE FE (III) ION × 4 MG MAGNESIUM ION × 8 1FZ 5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]thymidine × 4 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M Bistris methane-HCl pH 6, 19% (w/v) PEG 3350, 0.15 M Li2SO4
Resolution 3.19 Å R-free 0.252
6TXE Crystal structure of tetrameric human wt-SAMHD1 (residues 109-626) with GTP, dATP, dTMPNPP and Mg Deposited 2020-01-14 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain I 109–626（518 aa）
Chain J 109–626（518 aa）
Chain K 109–626（518 aa）
Chain L 109–626（518 aa）
Not recorded FE FE (III) ION × 4 MG MAGNESIUM ION × 8 1FZ 5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]thymidine × 4 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 SO4 SULFATE ION × 3 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M Bistris methane-HCl pH 6, 19% (w/v) PEG 3350, 0.15 M Li2SO4
Resolution 3.19 Å R-free 0.252
6TXE Crystal structure of tetrameric human wt-SAMHD1 (residues 109-626) with GTP, dATP, dTMPNPP and Mg Deposited 2020-01-14 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain M 109–626（518 aa）
Chain N 109–626（518 aa）
Chain O 109–626（518 aa）
Chain P 109–626（518 aa）
Not recorded FE FE (III) ION × 4 MG MAGNESIUM ION × 8 1FZ 5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]thymidine × 4 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 SO4 SULFATE ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M Bistris methane-HCl pH 6, 19% (w/v) PEG 3350, 0.15 M Li2SO4
Resolution 3.19 Å R-free 0.252
6TXF Crystal structure of tetrameric human D137N-SAMHD1 (residues 109-626) with XTP, dAMPNPP and Mn Deposited 2020-01-14 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 109–626（518 aa）
Chain B 109–626（518 aa）
Mutation：D137N Mutation：D137N FE FE (III) ION × 4 MN MANGANESE (II) ION × 12 DZ4 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine × 8 CZF [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M Bistris methane-HCl pH 6, 14% (w/v) PEG 3350
Resolution 2.25 Å R-free 0.239
6U6X Human SAMHD1 bound to deoxyribo(C*G*C*C*T)-oligonucleotide Deposited 2019-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 114–626（513 aa）
Chain D 114–626（513 aa）
Mutation：D311A Mutation：D311A ZN ZINC ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；295 K；0.2 M sodium tartrate dibasic, 20% polyethylene glycol 3350
Resolution 2.58 Å R-free 0.236
6U6X Human SAMHD1 bound to deoxyribo(C*G*C*C*T)-oligonucleotide Deposited 2019-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain B 114–626（513 aa）
Chain C 114–626（513 aa）
Mutation：D311A Mutation：D311A ZN ZINC ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；295 K；0.2 M sodium tartrate dibasic, 20% polyethylene glycol 3350
Resolution 2.58 Å R-free 0.236
6U6Y Human SAMHD1 bound to ribo(CGCCU)-oligonucleotide Deposited 2019-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–RNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 114–626（513 aa）
Chain D 114–626（513 aa）
Mutation：D311A Mutation：D311A ZN ZINC ION × 2 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；295 K；20% PEG 4000, 0.6 M NaCl, 0.1 M MES:NaOH pH 6.5
Resolution 2.47 Å R-free 0.235
6U6Y Human SAMHD1 bound to ribo(CGCCU)-oligonucleotide Deposited 2019-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–RNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain B 114–626（513 aa）
Chain C 114–626（513 aa）
Mutation：D311A Mutation：D311A ZN ZINC ION × 2 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；295 K；20% PEG 4000, 0.6 M NaCl, 0.1 M MES:NaOH pH 6.5
Resolution 2.47 Å R-free 0.235
6U6Z Human SAMHD1 bound to deoxyribo(TG*TTCA)-oligonucleotide Deposited 2019-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 116–626（511 aa）
Chain D 116–626（511 aa）
Not recorded ZN ZINC ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；295 K；0.26 M sodium malonate, 20% polyethylene glycol 3350, 0.1 M bis-Tris propane pH 8.5
Resolution 2.10 Å R-free 0.206
6U6Z Human SAMHD1 bound to deoxyribo(TG*TTCA)-oligonucleotide Deposited 2019-08-30 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain B 116–626（511 aa）
Chain C 116–626（511 aa）
Not recorded ZN ZINC ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；295 K；0.26 M sodium malonate, 20% polyethylene glycol 3350, 0.1 M bis-Tris propane pH 8.5
Resolution 2.10 Å R-free 0.206
6XU1 Crystal structure of tetrameric human H215A-SAMHD1 (residues 109-626) with GTP, dAMPNPP and Mg Deposited 2020-01-17 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 109–626（518 aa）
Chain B 109–626（518 aa）
Chain C 109–626（518 aa）
Chain D 109–626（518 aa）
Mutation：H215A Mutation：H215A Mutation：H215A Mutation：H215A FE FE (III) ION × 4 MG MAGNESIUM ION × 13 DZ4 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine × 8 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M Bistris methane-HCl pH 6, 15% (w/v) PEG 3350, 0.1 M MgCl2
Resolution 2.20 Å R-free 0.202
6XU1 Crystal structure of tetrameric human H215A-SAMHD1 (residues 109-626) with GTP, dAMPNPP and Mg Deposited 2020-01-17 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain E 109–626（518 aa）
Chain F 109–626（518 aa）
Chain G 109–626（518 aa）
Chain H 109–626（518 aa）
Mutation：H215A Mutation：H215A Mutation：H215A Mutation：H215A FE FE (III) ION × 4 MG MAGNESIUM ION × 12 DZ4 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine × 8 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M Bistris methane-HCl pH 6, 15% (w/v) PEG 3350, 0.1 M MgCl2
Resolution 2.20 Å R-free 0.202
6YOM Crystal structure of tetrameric human D137N-SAMHD1 (residues 109-626) with XTP, dATP, dCMPNPP, Mn and Mg Deposited 2020-04-14 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 109–626（518 aa）
Chain B 109–626（518 aa）
Mutation：D137N Mutation：D137N FE FE (III) ION × 4 MN MANGANESE (II) ION × 4 MG MAGNESIUM ION × 8 0KX 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]cytidine × 4 CZF [[(2~{R},3~{S},4~{R},5~{R})-5-[2,6-bis(oxidanylidene)-3~{H}-purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate × 4 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M Bistris methane-HCl pH 6, 15% (w/v) PEG 3350, 0.05 M MgCl2
Resolution 3.25 Å R-free 0.236
7A5Y Crystal structure of tetrameric human H215A-SAMHD1 (residues 109-626) with Rp-dGTP-alphaS (T8T) and Mg Deposited 2020-08-24 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 109–626（518 aa）
Chain B 109–626（518 aa）
Chain C 109–626（518 aa）
Chain D 109–626（518 aa）
Mutation：H215A Mutation：H215A Mutation：H215A Mutation：H215A FE FE (III) ION × 4 MG MAGNESIUM ION × 12 T8T 2'-deoxyguanosine-5'-O-(1-thiotriphosphate) × 12 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M Bistris methane-HCl pH 6, 15% (w/v) PEG 3350, 0.15 M Li2SO4
Resolution 2.29 Å R-free 0.240
7A5Y Crystal structure of tetrameric human H215A-SAMHD1 (residues 109-626) with Rp-dGTP-alphaS (T8T) and Mg Deposited 2020-08-24 Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain E 109–626（518 aa）
Chain F 109–626（518 aa）
Chain G 109–626（518 aa）
Chain H 109–626（518 aa）
Mutation：H215A Mutation：H215A Mutation：H215A Mutation：H215A FE FE (III) ION × 4 MG MAGNESIUM ION × 12 T8T 2'-deoxyguanosine-5'-O-(1-thiotriphosphate) × 12 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M Bistris methane-HCl pH 6, 15% (w/v) PEG 3350, 0.15 M Li2SO4
Resolution 2.29 Å R-free 0.240
7LTT SAMHD1(113-626) H206R D207N R366C Deposited 2021-02-20 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa）
Chain B 113–626（514 aa）
Chain C 113–626（514 aa）
Chain D 113–626（514 aa）
Mutation：H206R, D207N, R366C Mutation：H206R, D207N, R366C Mutation：H206R, D207N, R366C Mutation：H206R, D207N, R366C DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 8 MG MAGNESIUM ION × 4 X-RAY DIFFRACTION
X-ray crystallization conditions MICROBATCH；pH 8.2；293 K；PEG 1500, dGTP, SPG buffer, sodium chloride, magnesium chloride, TCEP
Resolution 1.90 Å R-free 0.212
7LU5 SAMHD1(113-626) H206R D207N R366H Deposited 2021-02-20 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa）
Chain B 113–626（514 aa）
Chain C 113–626（514 aa）
Chain D 113–626（514 aa）
Mutation：H206R, D207N, R366H Mutation：H206R, D207N, R366H Mutation：H206R, D207N, R366H Mutation：H206R, D207N, R366H DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 8 X-RAY DIFFRACTION
X-ray crystallization conditions MICROBATCH；pH 9；293 K；PEG 1500, dGTP, SPG buffer, sodium chloride, magnesium chloride
Resolution 3.57 Å R-free 0.274
7LU5 SAMHD1(113-626) H206R D207N R366H Deposited 2021-02-20 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain E 113–626（514 aa）
Chain F 113–626（514 aa）
Chain G 113–626（514 aa）
Chain H 113–626（514 aa）
Mutation：H206R, D207N, R366H Mutation：H206R, D207N, R366H Mutation：H206R, D207N, R366H Mutation：H206R, D207N, R366H DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 8 X-RAY DIFFRACTION
X-ray crystallization conditions MICROBATCH；pH 9；293 K；PEG 1500, dGTP, SPG buffer, sodium chloride, magnesium chloride
Resolution 3.57 Å R-free 0.274
7LU5 SAMHD1(113-626) H206R D207N R366H Deposited 2021-02-20 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 3 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain I 113–626（514 aa）
Chain J 113–626（514 aa）
Chain K 113–626（514 aa）
Chain L 113–626（514 aa）
Mutation：H206R, D207N, R366H Mutation：H206R, D207N, R366H Mutation：H206R, D207N, R366H Mutation：H206R, D207N, R366H DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 8 X-RAY DIFFRACTION
X-ray crystallization conditions MICROBATCH；pH 9；293 K；PEG 1500, dGTP, SPG buffer, sodium chloride, magnesium chloride
Resolution 3.57 Å R-free 0.274
7LU5 SAMHD1(113-626) H206R D207N R366H Deposited 2021-02-20 Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 4 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain M 113–626（514 aa）
Chain N 113–626（514 aa）
Chain O 113–626（514 aa）
Chain P 113–626（514 aa）
Mutation：H206R, D207N, R366H Mutation：H206R, D207N, R366H Mutation：H206R, D207N, R366H Mutation：H206R, D207N, R366H DGT 2'-DEOXYGUANOSINE-5'-TRIPHOSPHATE × 8 X-RAY DIFFRACTION
X-ray crystallization conditions MICROBATCH；pH 9；293 K；PEG 1500, dGTP, SPG buffer, sodium chloride, magnesium chloride
Resolution 3.57 Å R-free 0.274
7S2Y SAMHD1 HD domain bound to CNDAC Deposited 2021-09-04 Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 113–626（514 aa）
Chain B 113–626（514 aa）
Chain C 113–626（514 aa）
Chain D 113–626（514 aa）
Not recorded 85T 4-amino-1-{2-cyano-2-deoxy-5-O-[(S)-hydroxy{[(S)-hydroxy(phosphonooxy)phosphoryl]oxy}phosphoryl]-beta-D-arabinofuranosyl}pyrimidin-2(1H)-one × 4 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 MG MAGNESIUM ION × 8 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 X-RAY DIFFRACTION
X-ray crystallization conditions MICROBATCH；298 K；100 mM succinate phosphate glycine buffer pH 7.4, 25% PEG 1500
Resolution 2.80 Å R-free 0.232
7UJN Structure of Human SAMHD1 with Non-Hydrolysable dGTP Analog Deposited 2022-03-31 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1–626（626 aa）
Chain B 1–626（626 aa）
Chain C 1–626（626 aa）
Chain D 1–626（626 aa）
Not recorded T8T 2'-deoxyguanosine-5'-O-(1-thiotriphosphate) × 12 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.89 Å
8D94 SAMHD1-DNA complex Deposited 2022-06-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 1–626（626 aa）
Chain D 1–626（626 aa）
Not recorded FE FE (III) ION × 2 CA CALCIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；100 mM Tris-HCl pH 7.5, 150 mM CaCl2, 20% PEG 3350, and 4% 2-methyl-2,4-pentanediol (MPD)
Resolution 2.44 Å R-free 0.243
8D94 SAMHD1-DNA complex Deposited 2022-06-09 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain B 1–626（626 aa）
Chain C 1–626（626 aa）
Not recorded FE FE (III) ION × 2 CA CALCIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；100 mM Tris-HCl pH 7.5, 150 mM CaCl2, 20% PEG 3350, and 4% 2-methyl-2,4-pentanediol (MPD)
Resolution 2.44 Å R-free 0.243
8D9J SAMHD1-DNA complex Deposited 2022-06-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain A 1–626（626 aa）
Chain D 1–626（626 aa）
Not recorded FE FE (III) ION × 2 CA CALCIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；100 mM Tris-HCl pH 7.5, 150 mM CaCl2, 20% PEG 3350, and 4% 2-methyl-2,4-pentanediol (MPD)
Resolution 2.82 Å R-free 0.242
8D9J SAMHD1-DNA complex Deposited 2022-06-10 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric
Chain B 1–626（626 aa）
Chain C 1–626（626 aa）
Not recorded FE FE (III) ION × 2 CA CALCIUM ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；100 mM Tris-HCl pH 7.5, 150 mM CaCl2, 20% PEG 3350, and 4% 2-methyl-2,4-pentanediol (MPD)
Resolution 2.82 Å R-free 0.242
8GB1 Crystal structure of SAMHD1 dimer bound to deoxyguanosine linked inhibitor Deposited 2023-02-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 113–626（514 aa）
Chain B 113–626（514 aa）
Not recorded YWI 5'-O-[(R)-(3-{[(1M)-3'-bromo[1,1'-biphenyl]-3-carbonyl]amino}propoxy)(hydroxy)phosphoryl]-2'-deoxyguanosine × 2 FE FE (III) ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.3；293 K；17% PEG3350, 0.15 M Ammonium citrate pH 7.3, 293 K, 5 mg/mL, 1 uL protein + 2 uL ML. Soak 1 uL of 1 mM compound
Resolution 2.46 Å R-free 0.236
8GB1 Crystal structure of SAMHD1 dimer bound to deoxyguanosine linked inhibitor Deposited 2023-02-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain C 113–626（514 aa）
Chain D 113–626（514 aa）
Not recorded YWI 5'-O-[(R)-(3-{[(1M)-3'-bromo[1,1'-biphenyl]-3-carbonyl]amino}propoxy)(hydroxy)phosphoryl]-2'-deoxyguanosine × 2 FE FE (III) ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.3；293 K；17% PEG3350, 0.15 M Ammonium citrate pH 7.3, 293 K, 5 mg/mL, 1 uL protein + 2 uL ML. Soak 1 uL of 1 mM compound
Resolution 2.46 Å R-free 0.236
8GB2 Crystal structure of Apo-SAMHD1 Deposited 2023-02-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain A 113–626（514 aa）
Chain D 113–626（514 aa）
Not recorded FE FE (III) ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.3；293 K；17% PEG3350, 0.15 M Ammonium citrate pH 7.3, 293 K, 5 mg/mL, 1 uL protein + 2 uL ML.
Resolution 3.07 Å R-free 0.250
8GB2 Crystal structure of Apo-SAMHD1 Deposited 2023-02-24 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 2 Protein homooligomer Homooligomer；Protein × 2 PDB declaration: dimeric
Chain B 113–626（514 aa）
Chain C 113–626（514 aa）
Not recorded FE FE (III) ION × 2 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, HANGING DROP；pH 7.3；293 K；17% PEG3350, 0.15 M Ammonium citrate pH 7.3, 293 K, 5 mg/mL, 1 uL protein + 2 uL ML.
Resolution 3.07 Å R-free 0.250
8QXJ Cryo-EM structure of tetrameric human SAMHD1 with dApNHpp Deposited 2023-10-24 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1–626（626 aa）
Chain B 1–626（626 aa）
Chain C 1–626（626 aa）
Chain D 1–626（626 aa）
Not recorded DZ4 2'-deoxy-5'-O-[(R)-hydroxy{[(R)-hydroxy(phosphonooxy)phosphoryl]amino}phosphoryl]adenosine × 8 FE FE (III) ION × 4 MG MAGNESIUM ION × 12 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.65 Å
8QXK Cryo-EM structure of tetrameric human SAMHD1 State I - Tense Deposited 2023-10-24 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1–626（626 aa）
Chain B 1–626（626 aa）
Chain C 1–626（626 aa）
Chain D 1–626（626 aa）
Not recorded GTP GUANOSINE-5'-TRIPHOSPHATE × 4 FE FE (III) ION × 4 MG MAGNESIUM ION × 12 DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE × 4 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.66 Å
8QXL Cryo-EM structure of tetrameric human SAMHD1 State II - Hemi-relaxed Deposited 2023-10-24 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1–626（626 aa）
Chain B 1–626（626 aa）
Chain C 1–626（626 aa）
Chain D 1–626（626 aa）
Not recorded GTP GUANOSINE-5'-TRIPHOSPHATE × 4 FE FE (III) ION × 4 MG MAGNESIUM ION × 10 DCZ 2'-DEOXYCYTIDINE × 2 3PO TRIPHOSPHATE × 2 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.82 Å
8QXM Cryo-EM structure of tetrameric human SAMHD1 State III - Relaxed Deposited 2023-10-24 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1–626（626 aa）
Chain B 1–626（626 aa）
Chain C 1–626（626 aa）
Chain D 1–626（626 aa）
Not recorded FE FE (III) ION × 4 MG MAGNESIUM ION × 10 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 GTP GUANOSINE-5'-TRIPHOSPHATE × 4 DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.94 Å
8QXN Cryo-EM structure of tetrameric human SAMHD1 State IV - Depleted relaxed Deposited 2023-10-24 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1–626（626 aa）
Chain B 1–626（626 aa）
Chain C 1–626（626 aa）
Chain D 1–626（626 aa）
Not recorded GTP GUANOSINE-5'-TRIPHOSPHATE × 4 FE FE (III) ION × 4 MG MAGNESIUM ION × 8 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 4 DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 2.98 Å
8QXO Cryo-EM structure of tetrameric human SAMHD1 State V - Depleted relaxed Deposited 2023-10-24 Different construct Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric
Chain A 1–626（626 aa）
Chain B 1–626（626 aa）
Chain C 1–626（626 aa）
Chain D 1–626（626 aa）
Not recorded GTP GUANOSINE-5'-TRIPHOSPHATE × 4 FE FE (III) ION × 4 MG MAGNESIUM ION × 2 DTP 2'-DEOXYADENOSINE 5'-TRIPHOSPHATE × 2 DCP 2'-DEOXYCYTIDINE-5'-TRIPHOSPHATE × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.8
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.43 Å
8TDV ssRNA bound SAMHD1 T closed Deposited 2023-07-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric
Chain A 1–626（626 aa）
Chain B 1–626（626 aa）
Chain E 1–626（626 aa）
Chain F 1–626（626 aa）
Not recorded FE FE (III) ION × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.44 Å
8TDW ssRNA bound SAMHD1 T open Deposited 2023-07-05 Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–RNA Homooligomer；Protein × 4 PDB declaration: hexameric
Chain A 1–626（626 aa）
Chain B 1–626（626 aa）
Chain E 1–626（626 aa）
Chain F 1–626（626 aa）
Not recorded FE FE (III) ION × 2 ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.04 Å
9HIW Cryo-EM structure of CDK2-cyclin A bound to a SAMHD1 peptide Deposited 2024-11-27 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric
Chain C 614–626（13 aa）
Not recorded No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.10 Å

75 other PDB entries and 105 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name SAMH1_HUMAN
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 3–516； UniProt 113–626 Author chain B； PDBConstruct 3–516； UniProt 113–626 Author chain C； PDBConstruct 3–516； UniProt 113–626 Author chain D； PDBConstruct 3–516； UniProt 113–626

The page prioritizes protein identity, the current assembly, associated components, oligomeric state and cross-PDB links. Chain mapping and sequence ranges are retained as data evidence. Internal IDs, import timestamps and assembly operation expressions are maintenance fields and are not shown here.

SAXS scattering curve SAXS Profile

SAXS profile for 9ec2

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 9ec2
Download Download
▼

2. Structure Basics 2. Structure Basics

Entry ID entry_id9ec2
Deposition date deposition_date2024-11-13
Structure title titleCrystal structure of SAMHD1 dimer bound to an inhibitor obtained from high-throughput chemical tethering to the guanine antiviral acyclovir
Keywords keywordsInhibitors of SAMHD1 obtained from high-throughput chemical tethering to the guanine antiviral acyclovir, HYDROLASE; HYDROLASE
Experimental Method methodX-RAY DIFFRACTION
▼

3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier39.62 Å
Radius of gyration Rg (electron density) rg_electron39.25 Å
Forward intensity I(0) i0625733000.00
Molecular weight molecular_weight208040.0 kDa
Excluded volume excluded_volume261130 ų
Envelope volume envelope_volume341870 ų
Hydration-shell volume shell_volume69362 ų
Envelope diameter envelope_diameter126.6 Å
Shell Rg shell_rg47.77 Å
Envelope Rg envelope_rg38.73 Å
Shape Rg shape_rg39.39 Å
Total Rg total_rg39.22 Å
Total atoms total_atoms29063
Residues n_residues1770
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
▼

4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax124.5 Å
Rg (real space) rg_real39.41 Å
Rg uncertainty (real space) rg_real_error0.96 Å
I(0) (real space) i0_real6.2570e+08
I(0) uncertainty (real space) i0_real_error1.0640e+07
Rg (reciprocal space) rg_reciprocal39.55 Å
I(0) (reciprocal space) i0_reciprocal625800000.0000
Solution quality estimate total_estimate0.8310
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks1
Primary peak position r_peak_primary49.8 Å
Skewness Skewness skewness0.164
Kurtosis Kurtosis kurtosis-0.567
Angular range angular_range— – 0.2000 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha131900000.0000
Real-space data points n_real_points41
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.936; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.992; Smooth: 0.000
▶

5. Crystallography and Experiment 5. Crystallography & Experiment

▶

6. Entities and Polymers Entities & Polymers (4)

▶

8. Citations (2)

▶

9. Files and Curves (10)