Poly [ADP-ribose] polymerase 1
Homo sapiens
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 monomer Monomer Protein × 1 PDB declaration: monomeric（1） Consistent with protein copy count | Chain A； UniProt 788–1012 | Fragment：ADP-ribosyltransferase (ART) domain | KYJ (2Z)-2-[(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)methylidene]-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide × 1 SO4 SULFATE ION × 5 DMS DIMETHYL SULFOXIDE × 2 | X-RAY DIFFRACTION X-ray crystallization conditions：EVAPORATION；pH 7.5；298 K；~20% PEG 3350, 0.2 M ammonium sulfate or sodium citrate, 100 mM Hepes pH 7.5 | Resolution 1.65 Å R-free 0.191 |
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 6NRJ | Assembly / Oligomeric State | Construct | Mutations and Modifications | Ligands, Ions and Non-polymers | Method and Experimental Conditions | Structure Quality |
|---|---|---|---|---|---|---|---|
| 1UK0 Crystal structure of catalytic domain of human poly(ADP-ribose) polymerase with a novel inhibitor Deposited 2003-08-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
661–1010（350 aa）
Fragment：catalytic domain
|
Not recorded | FRM 2-{3-[4-(4-FLUOROPHENYL)-3,6-DIHYDRO-1(2H)-PYRIDINYL]PROPYL}-8-METHYL-4(3H)-QUINAZOLINONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；PEG400, Ammonium sulphate, Tris-HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 3.00 Å R-free 0.246 |
| 1UK0 Crystal structure of catalytic domain of human poly(ADP-ribose) polymerase with a novel inhibitor Deposited 2003-08-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
661–1010（350 aa）
Fragment：catalytic domain
|
Not recorded | FRM 2-{3-[4-(4-FLUOROPHENYL)-3,6-DIHYDRO-1(2H)-PYRIDINYL]PROPYL}-8-METHYL-4(3H)-QUINAZOLINONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；PEG400, Ammonium sulphate, Tris-HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 3.00 Å R-free 0.246 |
| 1UK1 Crystal structure of human poly(ADP-ribose) polymerase complexed with a potent inhibitor Deposited 2003-08-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
661–1010（350 aa）
Fragment：catalytic domain
|
Not recorded | FRQ 5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]QUINAZOLINE-2,4(1H,3H)-DIONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；PEG400, Ammonium sulphate, Tris-HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 3.00 Å R-free 0.274 |
| 1UK1 Crystal structure of human poly(ADP-ribose) polymerase complexed with a potent inhibitor Deposited 2003-08-14 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
661–1010（350 aa）
Fragment：catalytic domain
|
Not recorded | FRQ 5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]QUINAZOLINE-2,4(1H,3H)-DIONE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；PEG400, Ammonium sulphate, Tris-HCl, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 3.00 Å R-free 0.274 |
| 1WOK Crystal structure of catalytic domain of human poly(ADP-ribose) polymerase complexed with a quinoxaline-type inhibitor Deposited 2004-08-20 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 4 PDB declaration: tetrameric |
Chain A
661–1010（350 aa）
Fragment：Catalytic Domain
Chain B
661–1010（350 aa）
Fragment：Catalytic Domain
Chain C
661–1010（350 aa）
Fragment：Catalytic Domain
Chain D
661–1010（350 aa）
Fragment：Catalytic Domain
|
Not recorded | CNQ 3-(4-CHLOROPHENYL)QUINOXALINE-5-CARBOXAMIDE × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；293 K；ammonium sulfate, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K
|
Resolution 3.00 Å R-free 0.288 |
| 2COK Solution structure of BRCT domain of poly(ADP-ribose) polymerase-1 Deposited 2005-05-17 | Different construct Different mutation/modification 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
386–485（100 aa）
Fragment：BRCA1 C-turminus (BRCT) domain
|
Mutation：P101S | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 7；298 K；Ionic strength (raw mmCIF value) 120mM；Pressure ambient
NMR sample composition
1.19mM BRCT domain U-13C,15N; 20mM TrisHCl, 100mM NaCl, 1mM DTT, 0.02% NaN3 | 90% H2O/10% D2O
|
Resolution not provided |
| 2CR9 Solution structure of WGR domain of poly(ADP-ribose) polymerase-1 Deposited 2005-05-20 | Different construct 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
517–642（126 aa）
Fragment：WGR domain
|
Not recorded | No recorded non-water small molecule |
SOLUTION NMR
NMR measurement conditions
pH 7；298 K；Ionic strength (raw mmCIF value) 120mM；Pressure ambient
NMR sample composition
1.15mM WGR domain U-13C,15N; 20mM TrisHCl, 100mM NaCl, 1mM DTT, 0.02% NaN3 | 90% H2O/10% D2O
|
Resolution not provided |
| 2CS2 Solution structure of the second Zn-finger domain of poly(ADP-ribose) polymerase-1 Deposited 2005-05-20 | Different construct 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
102–222（121 aa）
Fragment：zf-parp
|
Not recorded | ZN ZINC ION × 1 |
SOLUTION NMR
NMR measurement conditions
pH 7；298 K；Ionic strength (raw mmCIF value) 120mM；Pressure ambient
NMR sample composition
1mM zf-PARP domain U-13C,15N; 20mM TrisHCl, 100mM NaCl, 1mM DTT, 0.02% NaN3, 0.1mM ZnCl2; 90% H2O, 10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 2JVN Domain C of human PARP-1 Deposited 2007-09-24 | Different construct 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
233–358（126 aa）
Fragment：Unp residues 233-358
|
Not recorded | ZN ZINC ION × 1 |
SOLUTION NMR
NMR measurement conditions
pH 6；298 K；Ionic strength (raw mmCIF value) 260；Pressure ambient
NMR sample composition
1.0 mM [U-100% 13C; U-100% 15N] PARP, 250 mM sodium chloride, 10 mM potassium phosphate, 90% H2O/10% D2O | 90% H2O/10% D2O
|
Resolution not provided |
| 2L30 Human PARP-1 zinc finger 1 Deposited 2010-08-30 | Different construct 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
1–108（108 aa）
Fragment：Finger_1 (UNP residues 1-108)
|
Not recorded | ZN ZINC ION × 1 |
SOLUTION NMR
NMR measurement conditions
pH 7；300 K；Ionic strength (raw mmCIF value) 0.201；Pressure ambient
NMR sample composition
50 mM [U-99% 2H] TRIS-1, 200 mM sodium chloride-2, 150 uM zinc sulfate-3, 4 mM [U-99% 2H] DTT-4, 95% H2O/5% D2O | 95% H2O/5% D2O
|
Resolution not provided |
| 2L31 Human PARP-1 zinc finger 2 Deposited 2010-08-30 | Different construct 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
103–214（112 aa）
Fragment：Finger_2 (UNP residues 103-214)
|
Not recorded | ZN ZINC ION × 1 |
SOLUTION NMR
NMR measurement conditions
pH 7；300 K；Ionic strength (raw mmCIF value) 0.201；Pressure ambient
NMR sample composition
50 mM [U-99% 2H] TRIS-1, 200 mM sodium chloride-2, 150 uM zinc sulfate-3, 4 mM [U-99% 2H] DTT-4, 95% H2O/5% D2O | 95% H2O/5% D2O
|
Resolution not provided |
| 2N8A 1H, 13C and 15N chemical shift assignments and solution structure for PARP-1 F1F2 domains in complex with a DNA single-strand break Deposited 2015-10-08 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Monomer；Protein × 1 PDB declaration: dimeric |
Chain A
1–214（214 aa）
Fragment：residues 1-214
|
Not recorded | ZN ZINC ION × 2 |
SOLUTION NMR
NMR measurement conditions
pH 7.2；310 K；Ionic strength (raw mmCIF value) 0.0004；Pressure ambient
NMR measurement conditions
pH 7.2；300 K；Ionic strength (raw mmCIF value) 0.0004；Pressure ambient
NMR measurement conditions
pH 7.2；303 K；Ionic strength (raw mmCIF value) 0.1；Pressure ambient
NMR sample composition
Sample 1: 0.2 mM [U-15N; U-13C; U-2H] PARP-1 1, 0.2 mM DNA (45-MER), 50 mM [U-2H] TRIS, 1 mM [U-2H] DTT, 0.1 mM ZnSO4, 95% H2O/5% D2O | 95% H2O/5% D2O
NMR sample composition
Sample 9: 0.2 MM PARP-1 1-214,
Sortase ligated, block-labelled sample. (N.B. residues 103 and 104 of WT sequence deleted, additional residues LPETGGG inserted between residues 102 and 105; this sample was not used for making any assignments of residues in this region, which is in the flexible linker between domains). Labelling for residues 1-102 (and LPET of insertion): [2H,15N,13C] back-labeled with Ile, Leu and Val methyl groups labeled as in sample 4a and [1H,13C,15N] Arg residues. Labelling for residues 105-214 (and GGG of insertion): uniform [1H,12C,15N]. 0.2 mM DNA (45-MER), 50 mM [U-2H] TRIS, 1 mM [U-2H] DTT, 0.1 mM ZnSO4, 95% H2O/5% D2O | 95% H2O/5% D2O
NMR sample composition
Sample 10: 0.2 MM PARP-1 1-214, Sortase ligated, block-labelled sample. (N.B. residues 103 and 104 of WT sequence deleted, additional residues LPETGGG inserted between residues 102 and 105; this sample was not used for making any assignments of residues in this region, which is in the flexible linker between domains). Labelling for residues 1-102 (and LPET of insertion): [2H,15N,13C] back-labeled with Ile, Leu and Val methyl groups labeled as in sample 4a and [1H,13C,15N] Phe residues. Labelling for residues 105-214 (and GGG of insertion): uniform [1H,12C,15N]. 0.2 mM DNA (45-MER), 50 mM [U-2H] TRIS, 1 mM [U-2H] DTT, 0.1 mM ZnSO4, 100% D2O | 100% D2O
NMR sample composition
Sample 11: 0.2 mM see Sample details section PARP-1 1, 0.2 mM DNA (45-MER), 50 mM [U-2H] TRIS, 1 mM [U-2H] DTT, 0.1 mM ZnSO4, 100% D2O | 100% D2O
NMR sample composition
Sample 12: 0.2 mM DNA (45-MER), 50 mM [U-2H] TRIS, 1 mM [U-2H] DTT, 0.1 mM ZnSO4, 100% D2O | 100% D2O
NMR sample composition
Sample 13: 0.2 mM DNA (45-MER), 50 mM [U-2H] TRIS, 1 mM [U-2H] DTT, 0.1 mM ZnSO4, 95% H2O/5% D2O | 95% H2O/5% D2O
NMR sample composition
Sample 14: 0.2 mM [U-15N; U-13C; U-2H] PARP-1 1, 0.2 mM DNA (45-MER), 50 mM [U-2H] TRIS, 1 mM [U-2H] DTT, 0.1 mM ZnSO4, 100% D2O | 100% D2O
NMR sample composition
Sample 15: 0.2 mM [U-15N; U-13C; U-2H] PARP-1 1, 50 mM [U-2H] TRIS, 1 mM [U-2H] DTT, 0.1 uM ZnSO4, 200 mM sodium chloride, 95% H2O/5% D2O | 95% H2O/5% D2O
NMR sample composition
Sample 16: 0.2 mM [U-15N; U-13C; U-2H] PARP-1 1, 0.2 mM DNA (45-MER), 50 mM [U-2H] TRIS, 1 mM [U-2H] DTT, 0.1 uM ZnSO4, 200 mM sodium chloride, 95% H2O/5% D2O | 95% H2O/5% D2O
NMR sample composition
Sample 2: 0.2 mM [U-15N; U-13C; U-70% 2H] PARP-1 1, 0.2 mM DNA (45-MER), 50 mM [U-2H] TRIS, 1 mM [U-2H] DTT, 0.1 mM ZnSO4, 95% H2O/5% D2O | 95% H2O/5% D2O
NMR sample composition
Sample 3: 0.2 mM [U-98% 2H; U-98% 15N] PARP-1 1, 0.2 mM DNA (45-MER), 50 mM [U-2H] TRIS, 1 mM [U-2H] DTT, 0.1 mM ZnSO4, 95% H2O/5% D2O | 95% H2O/5% D2O
NMR sample composition
Sample 4a: 0.2 MM PARP-1 1-214, Uniform [2H,15N,13C], back-labeled with [1H,13C] in the delta-methyl groups of Ile and all methyl groups of Leu and Val residues, using sodium [4-13C, 3,3-2H2] alpha-ketobutyrate and sodium [3- 2H, 4,4'-13C2] alpha-ketoisovalerate as precursors to maximize protonation of methyl groups, for use in NOE experiments; sodium [3-2H, 4,4'-13C2] alpha-ketoisovalerate was prepared from sodium [4,4'-13C2] alpha-ketoisovalerate by exchange with 2H2O at pH 12.5 and 45 C for 3 hrs. 0.2 mM DNA (45-MER), 50 mM [U-2H] TRIS, 1 mM [U-2H] DTT, 0.1 mM ZnSO4, 95% H2O/5% D2O | 95% H2O/5% D2O
NMR sample composition
Sample 4b: 0.2 MM PARP-1 1-214, Uniform [2H,15N,13C], back-labeled with [1H,13C] in the delta-methyl groups of Ile and all methyl groups of Leu and Val residues, using sodium [3,3-2H2,13C4] alpha-ketobutyrate and sodium [3- 2H,13C5] alpha-ketoisovalerate as precursors to produce linear chains of 13C in the sidechains of Val and Leu, for use in assignment experiments to link methyl signals to C-alpha signals. 0.2 mM DNA (45-MER), 50 mM [U-2H] TRIS, 1 mM [U-2H] DTT, 0.1 mM ZnSO4, 100% D2O | 100% D2O
NMR sample composition
Sample 5: 0.2 MM PARP-1 1-214, Uniform [2H,15N,13C], back-labeled with [1H,13C] in the methyl groups of Met residues in addition to Ile, Leu and Val methyl groups as in sample 4a. 0.2 mM DNA (45-MER), 50 mM [U-2H] TRIS, 1 mM [U-2H] DTT, 0.1 mM ZnSO4, 100% D2O | 100% D2O
NMR sample composition
Sample 6: 0.2 MM PARP-1 1-214, Uniform [2H,15N,13C]; back-labeled with [1H,13C] in the methyl groups of Ile, Leu and Val methyl groups as in sample 4a and [1H,13C,15N] Phe residues. 0.2 mM DNA (45-MER), 50 mM [U-2H] TRIS, 1 mM [U-2H] DTT, 0.1 mM ZnSO4, 100% D2O | 100% D2O
NMR sample composition
Sample 7: 0.2 MM PARP-1 1-214, Sortase ligated, block-labelled sample. (N.B. residues 103 and 104 of WT sequence deleted, additional residues LPETGGG inserted between residues 102 and 105; this sample was not used for making any assignments of residues in this region, which is in the flexible linker between domains). Labelling for residues 1-102 (and LPET of insertion): uniform [1H,12C,15N]. Labelling for residues 105-214 (and GGG of insertion): [2H,15N,13C] back-labeled with [1H,13C] Ile, Leu Val and Met methyl groups labeled as in sample 5. 0.2 mM DNA (45-MER), 50 mM [U-2H] TRIS, 1 mM [U-2H] DTT, 0.1 mM ZnSO4, 100% D2O | 100% D2O
NMR sample composition
Sample 8: 0.2 MM PARP-1 1-214,
Sortase ligated, block-labelled sample. (N.B. residues 103 and 104 of WT sequence deleted, additional residues LPETGGG inserted between residues 102 and 105; this sample was not used for making any assignments of residues in this region, which is in the flexible linker between domains). Labelling for residues 1-102 (and LPET of insertion): uniform [1H,12C,15N]. Labelling for residues 105-214 (and GGG of insertion): [2H,15N,13C] back labeled with [1H,13C] Met methyl groups as in sample 5 and [13C,15N,1H] Arg residues. 0.2 mM DNA (45-MER), 50 mM [U-2H] TRIS, 1 mM [U-2H] DTT, 0.1 mM ZnSO4, 100% D2O | 100% D2O
|
Resolution not provided |
| 2RCW PARP complexed with A620223 Deposited 2007-09-20 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：PARP alpha-helical and PARP catalytic domains
|
Not recorded | AAI trans-4-(7-carbamoyl-1H-benzimidazol-2-yl)-1-propylpiperidinium × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；290 K；protein 60mg/ml in 50 mM Tris, 150 mM NaCl, 1.5 mM DTT
PH 7.5; Well solution contains 1.3 M Ammonium Sulfate, 1.3 M NaCl, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 2.80 Å R-free 0.317 |
| 2RD6 PARP complexed with A861695 Deposited 2007-09-21 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
662–1011（350 aa）
|
Not recorded | 78P (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；290 K；protein 60 mg/ml in 50 mM Tris, 150 mM NaCl, 1.5 mM DTT, pH 7.5, 2mM A861146. Well solution: 0.8 M NaCl, 1.8 M Ammonium Sulfate. Crystals are soaked in well solution containing 1mM A861695 from 0.1M DMSO stock. Cryoprotectant: 1.2 M NaCl, 1.6 M Ammonium Sulfate, 20 % Ethylene Glycol, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 2.30 Å R-free 0.308 |
| 2RIQ Crystal Structure of the Third Zinc-binding domain of human PARP-1 Deposited 2007-10-12 | Different construct 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
216–366（151 aa）
Fragment：Third Zinc-binding domain
|
Not recorded | ZN ZINC ION × 2 EOH ETHANOL × 2 GOL GLYCEROL × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；277 K；20% ethanol, 100 mM Tris-HCl pH 8.5, 25 mM NaCl, and 0.5 mM TCEP, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 1.70 Å R-free 0.230 |
| 3GJW PARP complexed with A968427 Deposited 2009-03-09 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：PARP alpha-helical and catalytic domains
|
Mutation：V101A | GJW 7-(pyrrolidin-1-ylmethyl)pyrrolo[1,2-a]quinoxalin-4(5H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；290 K；Protein Solution: PARP 60 mg/ml in 50 mM Tris, 150 mM NaCl, 1.5 mM DTT PH 7.5, 2mM A861146, well solution: 0.8 M NaCl, 1.8 M Ammonium Sulfate, Crystals are soaked in well solution containing 1mM A968427 from 0.1 M DMSO stock, Cryoprotectant: 1.2 M NaCl, 1.6 M Ammonium Sulfate, 20 % Ethylene Glycol, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 2.30 Å R-free 0.276 |
| 3GN7 PARP complexed with A861696 Deposited 2009-03-16 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：PARP alpha-helical and catalytic domains
|
Mutation：V101A | 3GN 2-[(2S)-2-methylpyrrolidin-2-yl]-1H-benzimidazole-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；290 K；Protein Solution: PARP 60 mg/ml in 50 mM Tris, 150 mM NaCl, 1.5 MM DTT PH 7.5, 2mM A861146, Well Solution: 0.8 M NaCl, 1.8 M Ammonium Sulfate, Crystals are soaked in well solution containing 1mM A861696 from 0.1 M DMSO stock, Cryoprotectant: 1.2 M NaCl, 1.6 M Ammonium Sulfate, 20 % Ethylene Glycol, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 2.50 Å R-free 0.271 |
| 3L3L PARP complexed with A906894 Deposited 2009-12-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：residues 662-1011
|
Mutation：V762A | L3L 3-oxo-2-piperidin-4-yl-2,3-dihydro-1H-isoindole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；290 K；Protein Solution : PARP 60 mg/ml in 50 mM Tris, 150 mM NaCl, 1.5 mM DTT PH 7.5, 2mM A861146
Well Solution : 0.8 M NaCl, 1.8 M Ammonium Sulfate
Crystals are soaked in well solution containing 1mM A906894 from 0.1 M DMSO stock
Cryoprotectant : 1.2 M NaCl, 1.6 M Ammonium Sulfate, 20 % Ethylene Glycol, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 2.50 Å R-free 0.285 |
| 3L3L PARP complexed with A906894 Deposited 2009-12-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein homooligomer Homooligomer；Protein × 6 PDB declaration: hexameric |
Chain A
662–1011（350 aa）
Fragment：residues 662-1011
|
Mutation：V762A | L3L 3-oxo-2-piperidin-4-yl-2,3-dihydro-1H-isoindole-4-carboxamide × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；290 K；Protein Solution : PARP 60 mg/ml in 50 mM Tris, 150 mM NaCl, 1.5 mM DTT PH 7.5, 2mM A861146
Well Solution : 0.8 M NaCl, 1.8 M Ammonium Sulfate
Crystals are soaked in well solution containing 1mM A906894 from 0.1 M DMSO stock
Cryoprotectant : 1.2 M NaCl, 1.6 M Ammonium Sulfate, 20 % Ethylene Glycol, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 2.50 Å R-free 0.285 |
| 3L3M PARP complexed with A927929 Deposited 2009-12-17 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：residues 662-1011
|
Mutation：V762A | A92 2-{2-fluoro-4-[(2S)-piperidin-2-yl]phenyl}-1H-benzimidazole-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；290 K；Protein Solution : PARP 60 mg/ml in 50 mM Tris, 150 mM NaCl, 1.5 mM DTT PH 7.5, 2 mM A861146 Well Solution : 0.8 M NaCl, 1.8M Ammonium Sulfate
Crystals are soaked in well solution containing 1 mM A927929 from 0.1 M DMSO stock
Cryoprotectant : 1.2 M NaCl, 1.6 M Ammonium Sulfate, 20 % Ethylene Glycol, VAPOR DIFFUSION, HANGING DROP, temperature 290K
|
Resolution 2.50 Å R-free 0.275 |
| 3OD8 Human PARP-1 zinc finger 1 (Zn1) bound to DNA Deposited 2010-08-11 | 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
2–96（95 aa）
Fragment：PARP-1 zinc finger 1, Zn1, UNP residues 2-96
Chain B
2–96（95 aa）
Fragment：PARP-1 zinc finger 1, Zn1, UNP residues 2-96
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；298 K；30% PEG 3350, 100 mM NaAcetate, 100 mM Tris pH 8.5, 0.1 mM TCEP, 20% ethylene glycol, vapor diffusion, temperature 298K
|
Resolution 2.40 Å R-free 0.241 |
| 3OD8 Human PARP-1 zinc finger 1 (Zn1) bound to DNA Deposited 2010-08-11 | 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 C
2–96（95 aa）
Fragment：PARP-1 zinc finger 1, Zn1, UNP residues 2-96
Chain D
2–96（95 aa）
Fragment：PARP-1 zinc finger 1, Zn1, UNP residues 2-96
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；298 K；30% PEG 3350, 100 mM NaAcetate, 100 mM Tris pH 8.5, 0.1 mM TCEP, 20% ethylene glycol, vapor diffusion, temperature 298K
|
Resolution 2.40 Å R-free 0.241 |
| 3OD8 Human PARP-1 zinc finger 1 (Zn1) bound to DNA Deposited 2010-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric |
Chain E
2–96（95 aa）
Fragment：PARP-1 zinc finger 1, Zn1, UNP residues 2-96
Chain F
2–96（95 aa）
Fragment：PARP-1 zinc finger 1, Zn1, UNP residues 2-96
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；298 K；30% PEG 3350, 100 mM NaAcetate, 100 mM Tris pH 8.5, 0.1 mM TCEP, 20% ethylene glycol, vapor diffusion, temperature 298K
|
Resolution 2.40 Å R-free 0.241 |
| 3OD8 Human PARP-1 zinc finger 1 (Zn1) bound to DNA Deposited 2010-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric |
Chain G
2–96（95 aa）
Fragment：PARP-1 zinc finger 1, Zn1, UNP residues 2-96
Chain H
2–96（95 aa）
Fragment：PARP-1 zinc finger 1, Zn1, UNP residues 2-96
|
Non-standard monomer：Yes (specific site not provided by mmCIF) Non-standard monomer：Yes (specific site not provided by mmCIF) | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；298 K；30% PEG 3350, 100 mM NaAcetate, 100 mM Tris pH 8.5, 0.1 mM TCEP, 20% ethylene glycol, vapor diffusion, temperature 298K
|
Resolution 2.40 Å R-free 0.241 |
| 3ODA Human PARP-1 zinc finger 1 (Zn1) bound to DNA Deposited 2010-08-11 | 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
2–96（95 aa）
Fragment：PARP-1 zinc finger 1, Zn1, UNP residues 2-96
Chain B
2–96（95 aa）
Fragment：PARP-1 zinc finger 1, Zn1, UNP residues 2-96
|
Not recorded | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；298 K；30% PEG 3350, 100 mM NaAcetate, 100 mM Tris pH 8.5, 0.1 mM TCEP, 20% ethylene glycol, vapor diffusion, temperature 298K
|
Resolution 2.64 Å R-free 0.245 |
| 3ODA Human PARP-1 zinc finger 1 (Zn1) bound to DNA Deposited 2010-08-11 | 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 C
2–96（95 aa）
Fragment：PARP-1 zinc finger 1, Zn1, UNP residues 2-96
Chain D
2–96（95 aa）
Fragment：PARP-1 zinc finger 1, Zn1, UNP residues 2-96
|
Not recorded | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；298 K；30% PEG 3350, 100 mM NaAcetate, 100 mM Tris pH 8.5, 0.1 mM TCEP, 20% ethylene glycol, vapor diffusion, temperature 298K
|
Resolution 2.64 Å R-free 0.245 |
| 3ODA Human PARP-1 zinc finger 1 (Zn1) bound to DNA Deposited 2010-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric |
Chain E
2–96（95 aa）
Fragment：PARP-1 zinc finger 1, Zn1, UNP residues 2-96
Chain F
2–96（95 aa）
Fragment：PARP-1 zinc finger 1, Zn1, UNP residues 2-96
|
Not recorded | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；298 K；30% PEG 3350, 100 mM NaAcetate, 100 mM Tris pH 8.5, 0.1 mM TCEP, 20% ethylene glycol, vapor diffusion, temperature 298K
|
Resolution 2.64 Å R-free 0.245 |
| 3ODA Human PARP-1 zinc finger 1 (Zn1) bound to DNA Deposited 2010-08-11 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein–DNA Homooligomer；Protein × 2 PDB declaration: tetrameric |
Chain G
2–96（95 aa）
Fragment：PARP-1 zinc finger 1, Zn1, UNP residues 2-96
Chain H
2–96（95 aa）
Fragment：PARP-1 zinc finger 1, Zn1, UNP residues 2-96
|
Not recorded | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；298 K；30% PEG 3350, 100 mM NaAcetate, 100 mM Tris pH 8.5, 0.1 mM TCEP, 20% ethylene glycol, vapor diffusion, temperature 298K
|
Resolution 2.64 Å R-free 0.245 |
| 3ODC Human PARP-1 zinc finger 2 (Zn2) bound to DNA Deposited 2010-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Monomer；Protein × 1 PDB declaration: trimeric |
Chain A
105–206（102 aa）
Fragment：PARP-1 zinc finger 2, Zn2, UNP residues 105-206
|
Not recorded | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；298 K；1.36-1.42 M sodium citrate pH 6.5, vapor diffusion, temperature 298K
|
Resolution 2.80 Å R-free 0.240 |
| 3ODC Human PARP-1 zinc finger 2 (Zn2) bound to DNA Deposited 2010-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein–DNA Monomer；Protein × 1 PDB declaration: trimeric |
Chain B
105–206（102 aa）
Fragment：PARP-1 zinc finger 2, Zn2, UNP residues 105-206
|
Not recorded | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；298 K；1.36-1.42 M sodium citrate pH 6.5, vapor diffusion, temperature 298K
|
Resolution 2.80 Å R-free 0.240 |
| 3ODE Human PARP-1 zinc finger 2 (Zn2) bound to DNA Deposited 2010-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Monomer；Protein × 1 PDB declaration: trimeric |
Chain A
105–206（102 aa）
Fragment：PARP-1 zinc finger 2, Zn2, UNP residues 105-206
|
Not recorded | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；298 K；1.36-1.42 M sodium citrate pH 6.5, vapor diffusion, temperature 298K
|
Resolution 2.95 Å R-free 0.244 |
| 3ODE Human PARP-1 zinc finger 2 (Zn2) bound to DNA Deposited 2010-08-11 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein–DNA Monomer；Protein × 1 PDB declaration: trimeric |
Chain B
105–206（102 aa）
Fragment：PARP-1 zinc finger 2, Zn2, UNP residues 105-206
|
Not recorded | ZN ZINC ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6.5；298 K；1.36-1.42 M sodium citrate pH 6.5, vapor diffusion, temperature 298K
|
Resolution 2.95 Å R-free 0.244 |
| 4AV1 Crystal structure of the human PARP-1 DNA binding domain in complex with DNA Deposited 2012-05-23 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Homooligomer；Protein × 4 PDB declaration: hexameric |
Chain A
5–202（198 aa）
Fragment：DNA-BINDING DOMAIN, RESIDUES 5-202
Chain B
5–202（198 aa）
Fragment：DNA-BINDING DOMAIN, RESIDUES 5-202
Chain C
5–202（198 aa）
Fragment：DNA-BINDING DOMAIN, RESIDUES 5-202
Chain D
5–202（198 aa）
Fragment：DNA-BINDING DOMAIN, RESIDUES 5-202
|
Not recorded | ZN ZINC ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
50 MM MES PH 6.5, 6% W/V PEG 1500, 5 MM DTT
|
Resolution 3.10 Å R-free 0.249 |
| 4DQY Structure of Human PARP-1 bound to a DNA double strand break Deposited 2012-02-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Homooligomer；Protein × 3 PDB declaration: pentameric |
Chain A
1–96（96 aa）
Fragment：Zinc Finger 1 (Zn1)
Chain B
216–366（151 aa）
Fragment：Zinc Finger 3 (Zn3)
Chain C
518–1014（497 aa）
Fragment：WGR-CAT fragment
|
Not recorded | ZN ZINC ION × 2 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；7% Peg 3350, 10% ethylene glycol, 100 mM Hepes, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 3.25 Å R-free 0.304 |
| 4DQY Structure of Human PARP-1 bound to a DNA double strand break Deposited 2012-02-16 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein–DNA Homooligomer；Protein × 3 PDB declaration: pentameric |
Chain D
1–96（96 aa）
Fragment：Zinc Finger 1 (Zn1)
Chain E
216–366（151 aa）
Fragment：Zinc Finger 3 (Zn3)
Chain F
518–1014（497 aa）
Fragment：WGR-CAT fragment
|
Not recorded | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；298 K；7% Peg 3350, 10% ethylene glycol, 100 mM Hepes, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
|
Resolution 3.25 Å R-free 0.304 |
| 4GV7 Human ARTD1 (PARP1) - Catalytic domain in complex with inhibitor ME0328 Deposited 2012-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：;Catalytic domain, UNP residues 662-1011'
;
|
Not recorded | MEW 2-methylquinazolin-4(3H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；20% PEG3350, 0.2M KSCN, 0.1M Bis-tris-propane, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.89 Å R-free 0.286 |
| 4GV7 Human ARTD1 (PARP1) - Catalytic domain in complex with inhibitor ME0328 Deposited 2012-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：;Catalytic domain, UNP residues 662-1011'
;
|
Not recorded | MEW 2-methylquinazolin-4(3H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；20% PEG3350, 0.2M KSCN, 0.1M Bis-tris-propane, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.89 Å R-free 0.286 |
| 4GV7 Human ARTD1 (PARP1) - Catalytic domain in complex with inhibitor ME0328 Deposited 2012-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
662–1011（350 aa）
Fragment：;Catalytic domain, UNP residues 662-1011'
;
|
Not recorded | MEW 2-methylquinazolin-4(3H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；20% PEG3350, 0.2M KSCN, 0.1M Bis-tris-propane, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.89 Å R-free 0.286 |
| 4GV7 Human ARTD1 (PARP1) - Catalytic domain in complex with inhibitor ME0328 Deposited 2012-08-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
662–1011（350 aa）
Fragment：;Catalytic domain, UNP residues 662-1011'
;
|
Not recorded | MEW 2-methylquinazolin-4(3H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；277 K；20% PEG3350, 0.2M KSCN, 0.1M Bis-tris-propane, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.89 Å R-free 0.286 |
| 4HHY Crystal structure of PARP catalytic domain in complex with novel inhibitors Deposited 2012-10-10 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
660–1011（352 aa）
Fragment：UNP Residues 660-1101
|
Not recorded | 15R (9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；0.1M TRIS pH 8.0, 1% PEG400, 1.9M (NH4)2SO4, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.36 Å R-free 0.299 |
| 4HHY Crystal structure of PARP catalytic domain in complex with novel inhibitors Deposited 2012-10-10 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
660–1011（352 aa）
Fragment：UNP Residues 660-1101
|
Not recorded | 15R (9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；0.1M TRIS pH 8.0, 1% PEG400, 1.9M (NH4)2SO4, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.36 Å R-free 0.299 |
| 4HHY Crystal structure of PARP catalytic domain in complex with novel inhibitors Deposited 2012-10-10 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
660–1011（352 aa）
Fragment：UNP Residues 660-1101
|
Not recorded | 15R (9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one × 1 SO4 SULFATE ION × 1 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；0.1M TRIS pH 8.0, 1% PEG400, 1.9M (NH4)2SO4, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.36 Å R-free 0.299 |
| 4HHY Crystal structure of PARP catalytic domain in complex with novel inhibitors Deposited 2012-10-10 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
660–1011（352 aa）
Fragment：UNP Residues 660-1101
|
Not recorded | 15R (9aR)-1-[(1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}piperidin-4-yl)carbonyl]-1,2,3,8,9,9a-hexahydro-7H-benzo[de][1,7]naphthyridin-7-one × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；0.1M TRIS pH 8.0, 1% PEG400, 1.9M (NH4)2SO4, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.36 Å R-free 0.299 |
| 4HHZ Crystal structure of PARP catalytic domain in complex with novel inhibitors Deposited 2012-10-10 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
660–1011（352 aa）
Fragment：UNP Residues 660-1101
|
Not recorded | 15S N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；0.1M TRIS pH 8.0, 1% PEG400, 1.9M (NH4)2SO4, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.72 Å R-free 0.275 |
| 4HHZ Crystal structure of PARP catalytic domain in complex with novel inhibitors Deposited 2012-10-10 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
660–1011（352 aa）
Fragment：UNP Residues 660-1101
|
Not recorded | 15S N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；0.1M TRIS pH 8.0, 1% PEG400, 1.9M (NH4)2SO4, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.72 Å R-free 0.275 |
| 4HHZ Crystal structure of PARP catalytic domain in complex with novel inhibitors Deposited 2012-10-10 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
660–1011（352 aa）
Fragment：UNP Residues 660-1101
|
Not recorded | 15S N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；0.1M TRIS pH 8.0, 1% PEG400, 1.9M (NH4)2SO4, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.72 Å R-free 0.275 |
| 4HHZ Crystal structure of PARP catalytic domain in complex with novel inhibitors Deposited 2012-10-10 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
660–1011（352 aa）
Fragment：UNP Residues 660-1101
|
Not recorded | 15S N-{(2S)-1-[4-(4-fluorophenyl)-3,6-dihydropyridin-1(2H)-yl]-1-oxopropan-2-yl}-2-[(9aR)-7-oxo-2,3,7,8,9,9a-hexahydro-1H-benzo[de][1,7]naphthyridin-1-yl]acetamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；0.1M TRIS pH 8.0, 1% PEG400, 1.9M (NH4)2SO4, VAPOR DIFFUSION, HANGING DROP, temperature 293K
|
Resolution 2.72 Å R-free 0.275 |
| 4L6S PARP complexed with benzo[1,4]oxazin-3-one inhibitor Deposited 2013-06-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：unp residues 662-1011
|
Mutation：V762A | 1WQ (2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-methyl-2H-1,4-benzoxazin-3(4H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；1.4M tri-sodium citrate, 0.1M HEPES , pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.20 Å R-free 0.234 |
| 4L6S PARP complexed with benzo[1,4]oxazin-3-one inhibitor Deposited 2013-06-12 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：unp residues 662-1011
|
Mutation：V762A | 1WQ (2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-methyl-2H-1,4-benzoxazin-3(4H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；1.4M tri-sodium citrate, 0.1M HEPES , pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 2.20 Å R-free 0.234 |
| 4OPX Structure of Human PARP-1 bound to a DNA double strand break in complex with (2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-carboxamide Deposited 2014-02-06 | 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
1–97（97 aa）
Fragment：N-terminus (Zn1-Zn3, SEE REMARK 999)
Chain A
207–366（160 aa）
Fragment：N-terminus (Zn1-Zn3, SEE REMARK 999)
Chain C
518–1014（497 aa）
Fragment：C-terminus (WGR-CAT, UNP residues 518-1014)
|
Not recorded | ZN ZINC ION × 2 2UR (2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；25 mM HEPES, 150 mM sodium chloride, 1 mM EDTA, 0.1 mM TCEP, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 3.31 Å R-free 0.325 |
| 4OPX Structure of Human PARP-1 bound to a DNA double strand break in complex with (2R)-5-fluoro-2-methyl-2,3-dihydro-1-benzofuran-7-carboxamide Deposited 2014-02-06 | 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 D
1–97（97 aa）
Fragment：N-terminus (Zn1-Zn3, SEE REMARK 999)
Chain D
207–366（160 aa）
Fragment：N-terminus (Zn1-Zn3, SEE REMARK 999)
Chain F
518–1014（497 aa）
Fragment：C-terminus (WGR-CAT, UNP residues 518-1014)
|
Not recorded | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；25 mM HEPES, 150 mM sodium chloride, 1 mM EDTA, 0.1 mM TCEP, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 3.31 Å R-free 0.325 |
| 4OQA Structure of Human PARP-1 bound to a DNA double strand break in complex with (2Z)-2-(2,4-dihydroxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide Deposited 2014-02-07 | 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
1–97（97 aa）
Fragment：N-terminus (Zn1-Zn3, SEE REMARK 999)
Chain A
207–366（160 aa）
Fragment：N-terminus (Zn1-Zn3, SEE REMARK 999)
Chain C
518–1014（497 aa）
Fragment：C-terminus (WGR-CAT, UNP residues 518-1014)
|
Not recorded | ZN ZINC ION × 2 2US (2Z)-2-(2,4-dihydroxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；25 mM HEPES, 150 mM sodium chloride, 1 mM EDTA, 0.1 mM TCEP, 6.8% PEG3350, 2% ethylene glycol, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 3.65 Å R-free 0.334 |
| 4OQA Structure of Human PARP-1 bound to a DNA double strand break in complex with (2Z)-2-(2,4-dihydroxybenzylidene)-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide Deposited 2014-02-07 | 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 D
1–97（97 aa）
Fragment：N-terminus (Zn1-Zn3, SEE REMARK 999)
Chain D
207–366（160 aa）
Fragment：N-terminus (Zn1-Zn3, SEE REMARK 999)
Chain F
518–1014（497 aa）
Fragment：C-terminus (WGR-CAT, UNP residues 518-1014)
|
Not recorded | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；25 mM HEPES, 150 mM sodium chloride, 1 mM EDTA, 0.1 mM TCEP, 6.8% PEG3350, 2% ethylene glycol, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 3.65 Å R-free 0.334 |
| 4OQB Structure of Human PARP-1 bound to a DNA double strand break in complex with (2Z)-2-{4-[2-(morpholin-4-yl)ethoxy]benzylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide Deposited 2014-02-07 | 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
1–97（97 aa）
Fragment：N-terminus (Zn1-Zn3, SEE REMARK 999)
Chain A
207–366（160 aa）
Fragment：N-terminus (Zn1-Zn3, SEE REMARK 999)
Chain C
518–1014（497 aa）
Fragment：C-terminus (WGR-CAT, UNP residues 518-1014)
|
Not recorded | ZN ZINC ION × 2 2UT (2Z)-2-{4-[2-(morpholin-4-yl)ethoxy]benzylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；25 mM HEPES, 150 mM sodium chloride, 1 mM EDTA, 0.1 mM TCEP, 6.8% PEG3350, 2% ethylene glycol, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 3.36 Å R-free 0.349 |
| 4OQB Structure of Human PARP-1 bound to a DNA double strand break in complex with (2Z)-2-{4-[2-(morpholin-4-yl)ethoxy]benzylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide Deposited 2014-02-07 | 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 D
1–97（97 aa）
Fragment：N-terminus (Zn1-Zn3, SEE REMARK 999)
Chain D
207–366（160 aa）
Fragment：N-terminus (Zn1-Zn3, SEE REMARK 999)
Chain F
518–1014（497 aa）
Fragment：C-terminus (WGR-CAT, UNP residues 518-1014)
|
Not recorded | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 7.5；293 K；25 mM HEPES, 150 mM sodium chloride, 1 mM EDTA, 0.1 mM TCEP, 6.8% PEG3350, 2% ethylene glycol, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K
|
Resolution 3.36 Å R-free 0.349 |
| 4PJT Structure of PARP1 catalytic domain bound to inhibitor BMN 673 Deposited 2014-05-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：PARP1 HELICAL AND CATALYTIC DOMAINS (UNP residues 662-1011)
|
Not recorded | SO4 SULFATE ION × 4 2YQ (8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.2；298 K；2.1 M AMMONIUM SULFATE, 100mM TRIS, PH 7.2
|
Resolution 2.35 Å R-free 0.228 |
| 4PJT Structure of PARP1 catalytic domain bound to inhibitor BMN 673 Deposited 2014-05-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：PARP1 HELICAL AND CATALYTIC DOMAINS (UNP residues 662-1011)
|
Not recorded | SO4 SULFATE ION × 5 2YQ (8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.2；298 K；2.1 M AMMONIUM SULFATE, 100mM TRIS, PH 7.2
|
Resolution 2.35 Å R-free 0.228 |
| 4PJT Structure of PARP1 catalytic domain bound to inhibitor BMN 673 Deposited 2014-05-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
662–1011（350 aa）
Fragment：PARP1 HELICAL AND CATALYTIC DOMAINS (UNP residues 662-1011)
|
Not recorded | SO4 SULFATE ION × 3 2YQ (8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.2；298 K；2.1 M AMMONIUM SULFATE, 100mM TRIS, PH 7.2
|
Resolution 2.35 Å R-free 0.228 |
| 4PJT Structure of PARP1 catalytic domain bound to inhibitor BMN 673 Deposited 2014-05-12 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
662–1011（350 aa）
Fragment：PARP1 HELICAL AND CATALYTIC DOMAINS (UNP residues 662-1011)
|
Not recorded | SO4 SULFATE ION × 3 2YQ (8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 7.2；298 K；2.1 M AMMONIUM SULFATE, 100mM TRIS, PH 7.2
|
Resolution 2.35 Å R-free 0.228 |
| 4R5W Human artd1 (parp1) - catalytic domain in complex with inhibitor xav939 Deposited 2014-08-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：Catalytic Domain (UNP residues 662-1011)
|
Not recorded | SO4 SULFATE ION × 5 XAV 2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；21% PEG-3350, 0.17M Ammonium Sulfate, 0.09M Bis-Tris, 1mM XAV939, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.84 Å R-free 0.245 |
| 4R5W Human artd1 (parp1) - catalytic domain in complex with inhibitor xav939 Deposited 2014-08-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：Catalytic Domain (UNP residues 662-1011)
|
Not recorded | SO4 SULFATE ION × 2 XAV 2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；21% PEG-3350, 0.17M Ammonium Sulfate, 0.09M Bis-Tris, 1mM XAV939, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.84 Å R-free 0.245 |
| 4R6E Human artd1 (parp1) - catalytic domain in complex with inhibitor niraparib Deposited 2014-08-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：CATALYTIC DOMAIN (UNP residues 662-1011)
|
Not recorded | 3JD 2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；20% PEG-3350, 0.16M Ammonium Sulfate, 0.08M Bis-Tris, 0.001M Niraparib, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.20 Å R-free 0.218 |
| 4R6E Human artd1 (parp1) - catalytic domain in complex with inhibitor niraparib Deposited 2014-08-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：CATALYTIC DOMAIN (UNP residues 662-1011)
|
Not recorded | 3JD 2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；20% PEG-3350, 0.16M Ammonium Sulfate, 0.08M Bis-Tris, 0.001M Niraparib, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.20 Å R-free 0.218 |
| 4R6E Human artd1 (parp1) - catalytic domain in complex with inhibitor niraparib Deposited 2014-08-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
662–1011（350 aa）
Fragment：CATALYTIC DOMAIN (UNP residues 662-1011)
|
Not recorded | 3JD 2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide × 1 SO4 SULFATE ION × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；20% PEG-3350, 0.16M Ammonium Sulfate, 0.08M Bis-Tris, 0.001M Niraparib, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.20 Å R-free 0.218 |
| 4R6E Human artd1 (parp1) - catalytic domain in complex with inhibitor niraparib Deposited 2014-08-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
662–1011（350 aa）
Fragment：CATALYTIC DOMAIN (UNP residues 662-1011)
|
Not recorded | 3JD 2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；20% PEG-3350, 0.16M Ammonium Sulfate, 0.08M Bis-Tris, 0.001M Niraparib, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 2.20 Å R-free 0.218 |
| 4RV6 Human ARTD1 (PARP1) catalytic domain in complex with inhibitor Rucaparib Deposited 2014-11-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：Catalytic PARP domain (UNP residues 662-1011)
|
Not recorded | SO4 SULFATE ION × 2 RPB Rucaparib × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.9；277 K；27% PEG3350, 0.2 M Ammonium Sulfate, 0.1 M Bis-Tris, 1mM Rucaparib, pH 5.9, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 3.19 Å R-free 0.212 |
| 4RV6 Human ARTD1 (PARP1) catalytic domain in complex with inhibitor Rucaparib Deposited 2014-11-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：Catalytic PARP domain (UNP residues 662-1011)
|
Not recorded | SO4 SULFATE ION × 2 RPB Rucaparib × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.9；277 K；27% PEG3350, 0.2 M Ammonium Sulfate, 0.1 M Bis-Tris, 1mM Rucaparib, pH 5.9, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 3.19 Å R-free 0.212 |
| 4RV6 Human ARTD1 (PARP1) catalytic domain in complex with inhibitor Rucaparib Deposited 2014-11-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
662–1011（350 aa）
Fragment：Catalytic PARP domain (UNP residues 662-1011)
|
Not recorded | SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.9；277 K；27% PEG3350, 0.2 M Ammonium Sulfate, 0.1 M Bis-Tris, 1mM Rucaparib, pH 5.9, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 3.19 Å R-free 0.212 |
| 4RV6 Human ARTD1 (PARP1) catalytic domain in complex with inhibitor Rucaparib Deposited 2014-11-25 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
662–1011（350 aa）
Fragment：Catalytic PARP domain (UNP residues 662-1011)
|
Not recorded | SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.9；277 K；27% PEG3350, 0.2 M Ammonium Sulfate, 0.1 M Bis-Tris, 1mM Rucaparib, pH 5.9, VAPOR DIFFUSION, SITTING DROP, temperature 277K
|
Resolution 3.19 Å R-free 0.212 |
| 4UND HUMAN ARTD1 (PARP1) - CATALYTIC DOMAIN IN COMPLEX WITH INHIBITOR TALAZOPARIB Deposited 2014-05-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：CATALYTIC DOMAIN, RESIDUES 662-1011
|
Not recorded | 2YQ (8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.6；39% PEGMME2000, 0.2M KSCN, 0.1M HEPES, pH 6.6
|
Resolution 2.20 Å R-free 0.246 |
| 4UND HUMAN ARTD1 (PARP1) - CATALYTIC DOMAIN IN COMPLEX WITH INHIBITOR TALAZOPARIB Deposited 2014-05-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：CATALYTIC DOMAIN, RESIDUES 662-1011
|
Not recorded | 2YQ (8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one × 1 NA SODIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 6.6；39% PEGMME2000, 0.2M KSCN, 0.1M HEPES, pH 6.6
|
Resolution 2.20 Å R-free 0.246 |
| 4UXB Human ARTD1 (PARP1) - Catalytic domain in complex with inhibitor PJ34 Deposited 2014-08-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：CATALYTIC DOMAIN, RESIDUES 662-1011
|
Not recorded | P34 N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.5；25% PEG3350 0.2M AMMONIUM SULFATE, 0.1M BIS-TRIS PH 5.5, 1MM PJ34
|
Resolution 3.22 Å R-free 0.273 |
| 4UXB Human ARTD1 (PARP1) - Catalytic domain in complex with inhibitor PJ34 Deposited 2014-08-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：CATALYTIC DOMAIN, RESIDUES 662-1011
|
Not recorded | P34 N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
pH 5.5；25% PEG3350 0.2M AMMONIUM SULFATE, 0.1M BIS-TRIS PH 5.5, 1MM PJ34
|
Resolution 3.22 Å R-free 0.273 |
| 4XHU The complex structure of Timeless_PAB and PARP-1_catalytic domain Deposited 2015-01-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain C
661–1014（354 aa）
Fragment：UNP RESIDUES 661-1014
|
Not recorded | GOL GLYCEROL × 3 ACT ACETATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6；298 K；200mM sodium acetate
100mM calcium cacodylate
15% PEG8000
|
Resolution 2.09 Å R-free 0.210 |
| 4XHU The complex structure of Timeless_PAB and PARP-1_catalytic domain Deposited 2015-01-06 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
661–1014（354 aa）
Fragment：UNP RESIDUES 661-1014
|
Not recorded | GOL GLYCEROL × 1 ACT ACETATE ION × 1 CA CALCIUM ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 6；298 K；200mM sodium acetate
100mM calcium cacodylate
15% PEG8000
|
Resolution 2.09 Å R-free 0.210 |
| 4ZZZ Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor Deposited 2015-04-15 | 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
655–1014（360 aa）
Fragment：CATALYTIC DOMAIN, RESIDUES 665-1014
Chain B
655–1014（360 aa）
Fragment：CATALYTIC DOMAIN, RESIDUES 665-1014
|
Not recorded | SO4 SULFATE ION × 4 GOL GLYCEROL × 3 FSU 2-(3-methoxypropyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
277 K；2M AMMONIUM SULFATE, 2% PEG400 0.1 M TRIS PH 8.0, TEMPERATURE 277K
|
Resolution 1.90 Å R-free 0.265 |
| 5A00 Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor Deposited 2015-04-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
655–1014（360 aa）
Fragment：CATALYTIC DOMAIN, RESIDUES 665-1014
|
Not recorded | D7N 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
277 K；2M AMMONIUM SULFATE, 2% PEG400 0.1 M TRIS PH 8.0 TEMPERATURE 277K -
|
Resolution 2.75 Å R-free 0.280 |
| 5DS3 Crystal structure of constitutively active PARP-1 Deposited 2015-09-16 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
788–1012（225 aa）
Fragment：catalytic domain (UNP residues 788-1012)
|
Not recorded | 1PE PENTAETHYLENE GLYCOL × 1 09L 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；298 K；20-25% PEG 3350, 0.2 M Ammonium Sulfate, 0.1 M Bis-Tris, pH 5.5
|
Resolution 2.60 Å R-free 0.251 |
| 5HA9 Crystal structure-based design and disovery of a novel PARP1 antiagonist (BL-PA10) that induces apoptosis and inhibits metastasis in triple negative breast cancer Deposited 2015-12-30 | 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
662–1011（350 aa）
Fragment：UNP RESIDUES 662-1011
Chain B
662–1011（350 aa）
Fragment：UNP RESIDUES 662-1011
|
Not recorded | GOL GLYCEROL × 2 SO4 SULFATE ION × 6 TP0 Amitriptyline × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.2；291 K；2.1 M AMMONIUM SULFATE, 100mM TRIS
|
Resolution 4.01 Å R-free 0.358 |
| 5KPN Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor Deposited 2016-07-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：catalytic domain, UNP residues 662-1011
|
Mutation：V762A | 6WX 1-[[4-fluoranyl-3-(3-oxidanylidene-4-propyl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.5M AMMONIUM SULFATE, 100mM TRIS
|
Resolution 2.30 Å R-free 0.293 |
| 5KPN Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor Deposited 2016-07-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：catalytic domain, UNP residues 662-1011
|
Mutation：V762A | 6WX 1-[[4-fluoranyl-3-(3-oxidanylidene-4-propyl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.5M AMMONIUM SULFATE, 100mM TRIS
|
Resolution 2.30 Å R-free 0.293 |
| 5KPO Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor Deposited 2016-07-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：catalytic domain, UNP residues 662-1011
|
Mutation：V762A | 6WY 1-[[3-(4-ethyl-3-oxidanylidene-piperazin-1-yl)carbonyl-4-fluoranyl-phenyl]methyl]quinazoline-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.5M AMMONIUM SULFATE, 100mM TRIS
|
Resolution 2.65 Å R-free 0.303 |
| 5KPO Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor Deposited 2016-07-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：catalytic domain, UNP residues 662-1011
|
Mutation：V762A | 6WY 1-[[3-(4-ethyl-3-oxidanylidene-piperazin-1-yl)carbonyl-4-fluoranyl-phenyl]methyl]quinazoline-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.5M AMMONIUM SULFATE, 100mM TRIS
|
Resolution 2.65 Å R-free 0.303 |
| 5KPP Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor Deposited 2016-07-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：catalytic domain, UNP residues 662-1011
|
Mutation：V762A | 6WZ 1-[[4-fluoranyl-3-[(3R)-3-methyl-4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.5M AMMONIUM SULFATE, 100mM TRIS
|
Resolution 2.33 Å R-free 0.284 |
| 5KPP Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor Deposited 2016-07-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：catalytic domain, UNP residues 662-1011
|
Mutation：V762A | 6WZ 1-[[4-fluoranyl-3-[(3R)-3-methyl-4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.5M AMMONIUM SULFATE, 100mM TRIS
|
Resolution 2.33 Å R-free 0.284 |
| 5KPQ Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor Deposited 2016-07-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：catalytic domain, UNP residues 662-1011
|
Mutation：V762A | 6X2 1-[[4-fluoranyl-3-[(3R)-3-methyl-4-propyl-piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.5M AMMONIUM SULFATE, 100mM TRIS
|
Resolution 2.55 Å R-free 0.282 |
| 5KPQ Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor Deposited 2016-07-05 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：catalytic domain, UNP residues 662-1011
|
Mutation：V762A | 6X2 1-[[4-fluoranyl-3-[(3R)-3-methyl-4-propyl-piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.5M AMMONIUM SULFATE, 100mM TRIS
|
Resolution 2.55 Å R-free 0.282 |
| 5WRQ Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor Deposited 2016-12-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：catalytic domain, UNP residues 662-1011
|
Mutation：V762A | 7TX 5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-2-fluoranyl-N-[(3R)-1-(3-methylbutyl)pyrrolidin-3-yl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.5M AMMONIUM SULFATE, 100mM TRIS
|
Resolution 2.65 Å R-free 0.297 |
| 5WRQ Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor Deposited 2016-12-03 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：catalytic domain, UNP residues 662-1011
|
Mutation：V762A | 7TX 5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-2-fluoranyl-N-[(3R)-1-(3-methylbutyl)pyrrolidin-3-yl]benzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.5M AMMONIUM SULFATE, 100mM TRIS
|
Resolution 2.65 Å R-free 0.297 |
| 5WRY Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor Deposited 2016-12-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：catalytic domain, UNP residues 662-1011
|
Mutation：V762A | 4YR N-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-5-[(2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl]-2-fluorobenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.5M AMMONIUM SULFATE, 100mM TRIS
|
Resolution 2.30 Å R-free 0.275 |
| 5WRY Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor Deposited 2016-12-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：catalytic domain, UNP residues 662-1011
|
Mutation：V762A | 4YR N-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-5-[(2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl]-2-fluorobenzamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.5M AMMONIUM SULFATE, 100mM TRIS
|
Resolution 2.30 Å R-free 0.275 |
| 5WRZ Structure of human PARP1 catalytic domain bound to a phthalazinone inhibitor Deposited 2016-12-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：catalytic domain, UNP residues 662-1011
|
Mutation：V762A | 7U3 7-fluoranyl-4-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-phthalazin-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.5M AMMONIUM SULFATE, 100mM TRIS
|
Resolution 2.20 Å R-free 0.280 |
| 5WRZ Structure of human PARP1 catalytic domain bound to a phthalazinone inhibitor Deposited 2016-12-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：catalytic domain, UNP residues 662-1011
|
Mutation：V762A | 7U3 7-fluoranyl-4-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-phthalazin-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.5M AMMONIUM SULFATE, 100mM TRIS
|
Resolution 2.20 Å R-free 0.280 |
| 5WS0 Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor Deposited 2016-12-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：catalytic domain, UNP residues 662-1011
|
Mutation：V762A | 7U6 2-piperazin-1-ylcarbonyl-1H-benzimidazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.5M AMMONIUM SULFATE, 100mM TRIS
|
Resolution 2.60 Å R-free 0.277 |
| 5WS0 Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor Deposited 2016-12-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：catalytic domain, UNP residues 662-1011
|
Mutation：V762A | 7U6 2-piperazin-1-ylcarbonyl-1H-benzimidazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.5M AMMONIUM SULFATE, 100mM TRIS
|
Resolution 2.60 Å R-free 0.277 |
| 5WS1 Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor Deposited 2016-12-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：catalytic domain, UNP residues 662-1011
|
Mutation：V762A | 7U9 2-[(3R)-3-azanylpyrrolidin-1-yl]carbonyl-1H-benzimidazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.5M AMMONIUM SULFATE, 100mM TRIS
|
Resolution 1.90 Å R-free 0.273 |
| 5WS1 Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor Deposited 2016-12-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：catalytic domain, UNP residues 662-1011
|
Mutation：V762A | 7U9 2-[(3R)-3-azanylpyrrolidin-1-yl]carbonyl-1H-benzimidazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.5M AMMONIUM SULFATE, 100mM TRIS
|
Resolution 1.90 Å R-free 0.273 |
| 5WTC Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor Deposited 2016-12-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：catalytic domain, UNP residues 662-1011
|
Mutation：V762A | 7UL 1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.5M AMMONIUM SULFATE, 100mM TRIS
|
Resolution 2.20 Å R-free 0.266 |
| 5WTC Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor Deposited 2016-12-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：catalytic domain, UNP residues 662-1011
|
Mutation：V762A | 7UL 1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；298 K；2.5M AMMONIUM SULFATE, 100mM TRIS
|
Resolution 2.20 Å R-free 0.266 |
| 5XSR novel orally efficacious inhibitors complexed with PARP1 Deposited 2017-06-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：UNP residues 660-1011
|
Not recorded | 8EC 6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；293 K；80mM NaCl, 1.9M (NH4)2SO4
|
Resolution 2.30 Å R-free 0.233 |
| 5XST novel orally efficacious inhibitors complexed with PARP1 Deposited 2017-06-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1010（349 aa）
Fragment：UNP residues 662-1011
|
Not recorded | 8E6 6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；283 K；80mM NaCl, 1.9M (NH4)2SO4
|
Resolution 2.30 Å R-free 0.236 |
| 5XSU novel orally efficacious inhibitors complexed with PARP1 Deposited 2017-06-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：UNP residues 660-1011
|
Not recorded | SO4 SULFATE ION × 6 8E3 6-fluoranyl-2-(4,5,6,7-tetrahydrofuro[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；0.1M Tris pH 7.5, 1% PEG400, 2.1M (NH4)2SO4
|
Resolution 2.40 Å R-free 0.274 |
| 5XSU novel orally efficacious inhibitors complexed with PARP1 Deposited 2017-06-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：UNP residues 660-1011
|
Not recorded | SO4 SULFATE ION × 6 8E3 6-fluoranyl-2-(4,5,6,7-tetrahydrofuro[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；0.1M Tris pH 7.5, 1% PEG400, 2.1M (NH4)2SO4
|
Resolution 2.40 Å R-free 0.274 |
| 5XSU novel orally efficacious inhibitors complexed with PARP1 Deposited 2017-06-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
662–1011（350 aa）
Fragment：UNP residues 660-1011
|
Not recorded | SO4 SULFATE ION × 2 8E3 6-fluoranyl-2-(4,5,6,7-tetrahydrofuro[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；0.1M Tris pH 7.5, 1% PEG400, 2.1M (NH4)2SO4
|
Resolution 2.40 Å R-free 0.274 |
| 5XSU novel orally efficacious inhibitors complexed with PARP1 Deposited 2017-06-15 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
662–1011（350 aa）
Fragment：UNP residues 660-1011
|
Not recorded | SO4 SULFATE ION × 2 8E3 6-fluoranyl-2-(4,5,6,7-tetrahydrofuro[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8；293 K；0.1M Tris pH 7.5, 1% PEG400, 2.1M (NH4)2SO4
|
Resolution 2.40 Å R-free 0.274 |
| 6BHV Human PARP-1 bound to NAD+ analog benzamide adenine dinucleotide (BAD) Deposited 2017-10-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
788–1012（225 aa）
|
Not recorded | DQV [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PARP-1 CATdeltaHD (30 mg/ml) was crystallized in the presence of 1.6 mM BAD in 24 to 29% PEG 3350, 0.2 M NaCl, 0.1 M Bis-Tris pH 5.5
|
Resolution 2.30 Å R-free 0.222 |
| 6BHV Human PARP-1 bound to NAD+ analog benzamide adenine dinucleotide (BAD) Deposited 2017-10-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
788–1012（225 aa）
|
Not recorded | DQV [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PARP-1 CATdeltaHD (30 mg/ml) was crystallized in the presence of 1.6 mM BAD in 24 to 29% PEG 3350, 0.2 M NaCl, 0.1 M Bis-Tris pH 5.5
|
Resolution 2.30 Å R-free 0.222 |
| 6BHV Human PARP-1 bound to NAD+ analog benzamide adenine dinucleotide (BAD) Deposited 2017-10-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
788–1012（225 aa）
|
Not recorded | DQV [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PARP-1 CATdeltaHD (30 mg/ml) was crystallized in the presence of 1.6 mM BAD in 24 to 29% PEG 3350, 0.2 M NaCl, 0.1 M Bis-Tris pH 5.5
|
Resolution 2.30 Å R-free 0.222 |
| 6BHV Human PARP-1 bound to NAD+ analog benzamide adenine dinucleotide (BAD) Deposited 2017-10-31 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
788–1012（225 aa）
|
Not recorded | DQV [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PARP-1 CATdeltaHD (30 mg/ml) was crystallized in the presence of 1.6 mM BAD in 24 to 29% PEG 3350, 0.2 M NaCl, 0.1 M Bis-Tris pH 5.5
|
Resolution 2.30 Å R-free 0.222 |
| 6GHK Human PARP1 (ARTD1) - Catalytic domain in complex with inhibitor ME0527 Deposited 2018-05-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1012（351 aa）
|
Not recorded | EZ2 ~{N}-[(1~{R})-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-1~{H}-quinazolin-2-yl)propanamide × 1 SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；22.5% PEG 3350, 0.18M ammonium sulfate, 0.09M Bis-Tris
|
Resolution 2.28 Å R-free 0.227 |
| 6GHK Human PARP1 (ARTD1) - Catalytic domain in complex with inhibitor ME0527 Deposited 2018-05-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1012（351 aa）
|
Not recorded | EZ2 ~{N}-[(1~{R})-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-1~{H}-quinazolin-2-yl)propanamide × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 5.5；277 K；22.5% PEG 3350, 0.18M ammonium sulfate, 0.09M Bis-Tris
|
Resolution 2.28 Å R-free 0.227 |
| 6M3I Crystal structure of HPF1/PARP1 complex Deposited 2020-03-03 | Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain B
788–1014（227 aa）
|
Not recorded | UNU BENZAMIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；300 K；0.1 M Tris-pH 7.0, 0.2 M magnesium formate dehydrate, 20% w/v PEG 3350.
|
Resolution 1.98 Å R-free 0.206 |
| 6NRF Crystal Structure of human PARP-1 ART domain bound to inhibitor UTT103 Deposited 2019-01-23 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
788–1012（225 aa）
Fragment：ADP-ribosyltransferase (ART) domain
|
Not recorded | CIT CITRIC ACID × 1 DMS DIMETHYL SULFOXIDE × 1 KYV 2-({4-[4-(1H-benzimidazol-2-yl)piperazine-1-carbonyl]phenyl}methyl)-3-hydroxy-1-benzofuran-7-carboxamide × 1 CL CHLORIDE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.5；298 K；~20% PEG 3350, 0.2 M ammonium sulfate or sodium citrate, 100 mM Hepes pH 7.5
|
Resolution 2.00 Å R-free 0.231 |
| 6NRG Crystal Structure of human PARP-1 ART domain bound to inhibitor UTT57 Deposited 2019-01-23 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
788–1012（225 aa）
Fragment：ADP-ribosyltransferase (ART) domain
|
Not recorded | KYY 2-{[3-fluoro-4-(1H-tetrazol-5-yl)phenyl]methyl}-3-hydroxy-1-benzofuran-7-carboxamide × 1 SO4 SULFATE ION × 5 DMS DIMETHYL SULFOXIDE × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.5；298 K；~20% PEG 3350, 0.2 M ammonium sulfate or sodium citrate, 100 mM Hepes pH 7.5
|
Resolution 1.70 Å R-free 0.182 |
| 6NRH Crystal Structure of human PARP-1 ART domain bound inhibitor UTT63 Deposited 2019-01-23 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
788–1012（225 aa）
Fragment：ADP-ribosyltransferase (ART) domain
|
Not recorded | KYP 3-hydroxy-2-({4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]phenyl}methyl)-1-benzofuran-7-carboxamide × 1 SO4 SULFATE ION × 5 DMS DIMETHYL SULFOXIDE × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.5；298 K；~20% PEG 3350, 0.2 M ammonium sulfate or sodium citrate, 100 mM Hepes pH 7.5
|
Resolution 1.50 Å R-free 0.158 |
| 6NRI Crystal Structure of human PARP-1 ART domain bound to inhibitor UTT83 Deposited 2019-01-23 | Different ligand/ion Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
788–1012（225 aa）
Fragment：ADP-ribosyltransferase (ART) domain
|
Not recorded | KYM (2Z)-2-{[4-(3-cyclopropyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl)phenyl]methylidene}-3-oxo-2,3-dihydro-1-benzofuran-7-carboxamide × 1 CIT CITRIC ACID × 1 DMS DIMETHYL SULFOXIDE × 1 CL CHLORIDE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 7.5；298 K；~20% PEG 3350, 0.2 M ammonium sulfate or sodium citrate, 100 mM Hepes pH 7.5
|
Resolution 2.20 Å R-free 0.237 |
| 6NTU Crystal Structure of human PARP-1 ART domain bound to inhibitor UKTT-15 Deposited 2019-01-30 | Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
788–1012（225 aa）
Fragment：ADP-ribosyltransferase (ART) domain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 1PE PENTAETHYLENE GLYCOL × 1 L1S methyl 2-{4-[4-(7-carbamoyl-1H-benzimidazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}pyrimidine-5-carboxylate × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
EVAPORATION；pH 5.6；298 K；~20% PEG 3350, 0.2 M ammonium sulfate, 10% DMSO (plus 20% sucrose in cryo), 100 mM sodium citrate pH 5.6
|
Resolution 1.80 Å R-free 0.186 |
| 6VKK Crystal Structure of human PARP-1 CAT domain bound to inhibitor rucaparib Deposited 2020-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
661–1011（351 aa）
Fragment：catalytic domain
|
Not recorded | RPB Rucaparib × 1 GOL GLYCEROL × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；2M Ammonium Sulfate, 5% PEG 400, 100 mM Tris
|
Resolution 2.10 Å R-free 0.261 |
| 6VKK Crystal Structure of human PARP-1 CAT domain bound to inhibitor rucaparib Deposited 2020-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
661–1011（351 aa）
Fragment：catalytic domain
|
Not recorded | RPB Rucaparib × 1 GOL GLYCEROL × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；2M Ammonium Sulfate, 5% PEG 400, 100 mM Tris
|
Resolution 2.10 Å R-free 0.261 |
| 6VKK Crystal Structure of human PARP-1 CAT domain bound to inhibitor rucaparib Deposited 2020-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
661–1011（351 aa）
Fragment：catalytic domain
|
Not recorded | RPB Rucaparib × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；2M Ammonium Sulfate, 5% PEG 400, 100 mM Tris
|
Resolution 2.10 Å R-free 0.261 |
| 6VKK Crystal Structure of human PARP-1 CAT domain bound to inhibitor rucaparib Deposited 2020-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
661–1011（351 aa）
Fragment：catalytic domain
|
Not recorded | RPB Rucaparib × 1 GOL GLYCEROL × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；2M Ammonium Sulfate, 5% PEG 400, 100 mM Tris
|
Resolution 2.10 Å R-free 0.261 |
| 6VKO Crystal Structure of human PARP-1 CAT domain bound to inhibitor UKTT15 Deposited 2020-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
661–1011（351 aa）
Fragment：catalytic domain
|
Not recorded | L1S methyl 2-{4-[4-(7-carbamoyl-1H-benzimidazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}pyrimidine-5-carboxylate × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；2M Ammonium Sulfate, Bis-Tris pH6.5
|
Resolution 2.80 Å R-free 0.312 |
| 6VKO Crystal Structure of human PARP-1 CAT domain bound to inhibitor UKTT15 Deposited 2020-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
661–1011（351 aa）
Fragment：catalytic domain
|
Not recorded | L1S methyl 2-{4-[4-(7-carbamoyl-1H-benzimidazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}pyrimidine-5-carboxylate × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；2M Ammonium Sulfate, Bis-Tris pH6.5
|
Resolution 2.80 Å R-free 0.312 |
| 6VKO Crystal Structure of human PARP-1 CAT domain bound to inhibitor UKTT15 Deposited 2020-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
661–1011（351 aa）
Fragment：catalytic domain
|
Not recorded | L1S methyl 2-{4-[4-(7-carbamoyl-1H-benzimidazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}pyrimidine-5-carboxylate × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；2M Ammonium Sulfate, Bis-Tris pH6.5
|
Resolution 2.80 Å R-free 0.312 |
| 6VKO Crystal Structure of human PARP-1 CAT domain bound to inhibitor UKTT15 Deposited 2020-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
661–1011（351 aa）
Fragment：catalytic domain
|
Not recorded | L1S methyl 2-{4-[4-(7-carbamoyl-1H-benzimidazol-2-yl)benzene-1-carbonyl]piperazin-1-yl}pyrimidine-5-carboxylate × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 6.5；298 K；2M Ammonium Sulfate, Bis-Tris pH6.5
|
Resolution 2.80 Å R-free 0.312 |
| 6VKQ Crystal Structure of human PARP-1 CAT domain bound to inhibitor EB-47 Deposited 2020-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
661–1011（351 aa）
Fragment：catalytic domain
|
Not recorded | UHB 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；2M Ammonium Sulfate, 5% PEG 400, 100 mM Tris pH 8
|
Resolution 2.90 Å R-free 0.353 |
| 6VKQ Crystal Structure of human PARP-1 CAT domain bound to inhibitor EB-47 Deposited 2020-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
661–1011（351 aa）
Fragment：catalytic domain
|
Not recorded | UHB 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；2M Ammonium Sulfate, 5% PEG 400, 100 mM Tris pH 8
|
Resolution 2.90 Å R-free 0.353 |
| 6VKQ Crystal Structure of human PARP-1 CAT domain bound to inhibitor EB-47 Deposited 2020-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
661–1011（351 aa）
Fragment：catalytic domain
|
Not recorded | UHB 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；2M Ammonium Sulfate, 5% PEG 400, 100 mM Tris pH 8
|
Resolution 2.90 Å R-free 0.353 |
| 6VKQ Crystal Structure of human PARP-1 CAT domain bound to inhibitor EB-47 Deposited 2020-01-21 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
661–1011（351 aa）
Fragment：catalytic domain
|
Not recorded | UHB 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8；298 K；2M Ammonium Sulfate, 5% PEG 400, 100 mM Tris pH 8
|
Resolution 2.90 Å R-free 0.353 |
| 6XVW Catalytic domain of human PARP-1 in complex with the inhibitor MC2050 Deposited 2020-01-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
663–1014（352 aa）
|
Not recorded | NI NICKEL (II) ION × 4 EDO 1,2-ETHANEDIOL × 6 O3H 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3~{H}-quinazolin-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M TRIS pH 8.5, 20% (w/w) PEG 2.000 MME, 0.01 M NiCl2
|
Resolution 2.00 Å R-free 0.265 |
| 6XVW Catalytic domain of human PARP-1 in complex with the inhibitor MC2050 Deposited 2020-01-22 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
663–1014（352 aa）
|
Not recorded | NI NICKEL (II) ION × 2 EDO 1,2-ETHANEDIOL × 2 O3H 2-[2-(4-pyridin-2-ylpiperazin-1-yl)ethylsulfanyl]-3~{H}-quinazolin-4-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；pH 8.5；293 K；0.1 M TRIS pH 8.5, 20% (w/w) PEG 2.000 MME, 0.01 M NiCl2
|
Resolution 2.00 Å R-free 0.265 |
| 7AAA Crystal structure of the catalytic domain of human PARP1 (apo) Deposited 2020-09-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：catalytic domain (662-1101)
|
Mutation：V762A | SO4 SULFATE ION × 2 DMS DIMETHYL SULFOXIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；293 K；2.45 M ammonium sulfate, 0.1 M Tris pH 8.5
|
Resolution 1.74 Å R-free 0.227 |
| 7AAA Crystal structure of the catalytic domain of human PARP1 (apo) Deposited 2020-09-04 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：catalytic domain (662-1101)
|
Mutation：V762A | SO4 SULFATE ION × 1 DMS DIMETHYL SULFOXIDE × 1 EDO 1,2-ETHANEDIOL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；293 K；2.45 M ammonium sulfate, 0.1 M Tris pH 8.5
|
Resolution 1.74 Å R-free 0.227 |
| 7AAB Crystal structure of the catalytic domain of human PARP1 in complex with inhibitor EB-47 Deposited 2020-09-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：catalytic domain (662-1101)
|
Not recorded | UHB 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.5；293 K；0.4 M ammonium sulfate, 25 % PEG3350, 0.1 M PCTP pH 5.5
|
Resolution 2.80 Å R-free 0.224 |
| 7AAB Crystal structure of the catalytic domain of human PARP1 in complex with inhibitor EB-47 Deposited 2020-09-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：catalytic domain (662-1101)
|
Not recorded | UHB 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 5.5；293 K；0.4 M ammonium sulfate, 25 % PEG3350, 0.1 M PCTP pH 5.5
|
Resolution 2.80 Å R-free 0.224 |
| 7AAC Crystal structure of the catalytic domain of human PARP1 in complex with veliparib Deposited 2020-09-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：catalytic domain (662-1101)
|
Not recorded | 78P (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；293 K；2.5 M ammonium sulfate, 0.1 M Tris pH 8.5
|
Resolution 1.59 Å R-free 0.242 |
| 7AAC Crystal structure of the catalytic domain of human PARP1 in complex with veliparib Deposited 2020-09-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：catalytic domain (662-1101)
|
Not recorded | 78P (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；293 K；2.5 M ammonium sulfate, 0.1 M Tris pH 8.5
|
Resolution 1.59 Å R-free 0.242 |
| 7AAD Crystal structure of the catalytic domain of human PARP1 in complex with olaparib Deposited 2020-09-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：catalytic domain (662-1101)
|
Not recorded | 09L 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；293 K；2.5 M ammonium sulfate, 0.1 M Tris pH 8.5
|
Resolution 2.21 Å R-free 0.254 |
| 7AAD Crystal structure of the catalytic domain of human PARP1 in complex with olaparib Deposited 2020-09-04 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：catalytic domain (662-1101)
|
Not recorded | 09L 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；293 K；2.5 M ammonium sulfate, 0.1 M Tris pH 8.5
|
Resolution 2.21 Å R-free 0.254 |
| 7CMW Complex structure of PARP1 catalytic domain with pamiparib Deposited 2020-07-29 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
|
Mutation：V762A | DS9 (2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one × 1 GOL GLYCEROL × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；2.2 M DL-malic acid pH 7.0,
0.1 M BIS-TRIS propane pH 7.0
|
Resolution 2.70 Å R-free 0.258 |
| 7CMW Complex structure of PARP1 catalytic domain with pamiparib Deposited 2020-07-29 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
|
Mutation：V762A | DS9 (2R)-14-fluoro-2-methyl-6,9,10,19-tetrazapentacyclo[14.2.1.02,6.08,18.012,17]nonadeca-1(18),8,12(17),13,15-pentaen-11-one × 1 GOL GLYCEROL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7；293 K；2.2 M DL-malic acid pH 7.0,
0.1 M BIS-TRIS propane pH 7.0
|
Resolution 2.70 Å R-free 0.258 |
| 7KK2 Structure of the catalytic domain of PARP1 Deposited 2020-10-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
|
Not recorded | SO4 SULFATE ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Buffer: 0.1 M bicine (pH 9.00)
Precipitant: 2.4 M Ammonium sulfate
|
Resolution 1.70 Å R-free 0.238 |
| 7KK2 Structure of the catalytic domain of PARP1 Deposited 2020-10-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
|
Not recorded | SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Buffer: 0.1 M bicine (pH 9.00)
Precipitant: 2.4 M Ammonium sulfate
|
Resolution 1.70 Å R-free 0.238 |
| 7KK3 Structure of the catalytic domain of PARP1 in complex with talazoparib Deposited 2020-10-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
|
Not recorded | 2YQ (8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；294 K；Buffer: 0.1 M Sodium Citrate (pH 5.60)
Salt: 1.0 M ammonium formate
Precipitant: 23.0 %w/v PEG 4000
|
Resolution 2.06 Å R-free 0.259 |
| 7KK3 Structure of the catalytic domain of PARP1 in complex with talazoparib Deposited 2020-10-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
|
Not recorded | 2YQ (8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；294 K；Buffer: 0.1 M Sodium Citrate (pH 5.60)
Salt: 1.0 M ammonium formate
Precipitant: 23.0 %w/v PEG 4000
|
Resolution 2.06 Å R-free 0.259 |
| 7KK3 Structure of the catalytic domain of PARP1 in complex with talazoparib Deposited 2020-10-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
662–1011（350 aa）
|
Not recorded | 2YQ (8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；294 K；Buffer: 0.1 M Sodium Citrate (pH 5.60)
Salt: 1.0 M ammonium formate
Precipitant: 23.0 %w/v PEG 4000
|
Resolution 2.06 Å R-free 0.259 |
| 7KK3 Structure of the catalytic domain of PARP1 in complex with talazoparib Deposited 2020-10-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
662–1011（350 aa）
|
Not recorded | 2YQ (8S,9R)-5-fluoro-8-(4-fluorophenyl)-9-(1-methyl-1H-1,2,4-triazol-5-yl)-2,7,8,9-tetrahydro-3H-pyrido[4,3,2-de]phthalazin-3-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；294 K；Buffer: 0.1 M Sodium Citrate (pH 5.60)
Salt: 1.0 M ammonium formate
Precipitant: 23.0 %w/v PEG 4000
|
Resolution 2.06 Å R-free 0.259 |
| 7KK4 Structure of the catalytic domain of PARP1 in complex with olaparib Deposited 2020-10-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
|
Not recorded | 09L 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；294 K；Salt: 0.2 M Magnesium chloride hexahydrate
Buffer: 0.1 M Tris (pH 8.50)
Precipitant: 30.0 %w/v PEG 4000
|
Resolution 1.96 Å R-free 0.266 |
| 7KK4 Structure of the catalytic domain of PARP1 in complex with olaparib Deposited 2020-10-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
|
Not recorded | 09L 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；294 K；Salt: 0.2 M Magnesium chloride hexahydrate
Buffer: 0.1 M Tris (pH 8.50)
Precipitant: 30.0 %w/v PEG 4000
|
Resolution 1.96 Å R-free 0.266 |
| 7KK5 Structure of the catalytic domain of PARP1 in complex with niraparib Deposited 2020-10-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
|
Not recorded | 3JD 2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide × 1 SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；294 K；Salt: 0.2 M Ammonium sulfate
Buffer: 0.1 M HEPES (pH 7.50)
Precipitant: 25.0 %w/v PEG 3350
|
Resolution 1.70 Å R-free 0.238 |
| 7KK5 Structure of the catalytic domain of PARP1 in complex with niraparib Deposited 2020-10-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
|
Not recorded | 3JD 2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide × 1 SO4 SULFATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；294 K；Salt: 0.2 M Ammonium sulfate
Buffer: 0.1 M HEPES (pH 7.50)
Precipitant: 25.0 %w/v PEG 3350
|
Resolution 1.70 Å R-free 0.238 |
| 7KK5 Structure of the catalytic domain of PARP1 in complex with niraparib Deposited 2020-10-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
662–1011（350 aa）
|
Not recorded | 3JD 2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide × 1 SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；294 K；Salt: 0.2 M Ammonium sulfate
Buffer: 0.1 M HEPES (pH 7.50)
Precipitant: 25.0 %w/v PEG 3350
|
Resolution 1.70 Å R-free 0.238 |
| 7KK5 Structure of the catalytic domain of PARP1 in complex with niraparib Deposited 2020-10-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
662–1011（350 aa）
|
Not recorded | 3JD 2-{4-[(3S)-piperidin-3-yl]phenyl}-2H-indazole-7-carboxamide × 1 SO4 SULFATE ION × 5 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；294 K；Salt: 0.2 M Ammonium sulfate
Buffer: 0.1 M HEPES (pH 7.50)
Precipitant: 25.0 %w/v PEG 3350
|
Resolution 1.70 Å R-free 0.238 |
| 7KK6 Structure of the catalytic domain of PARP1 in complex with veliparib Deposited 2020-10-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
|
Not recorded | 78P (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Buffer: 0.1 M HEPES (pH 7.00)
Precipitant: 3.0 M Ammonium sulfate
|
Resolution 2.06 Å R-free 0.271 |
| 7KK6 Structure of the catalytic domain of PARP1 in complex with veliparib Deposited 2020-10-27 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
|
Not recorded | 78P (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；277 K；Buffer: 0.1 M HEPES (pH 7.00)
Precipitant: 3.0 M Ammonium sulfate
|
Resolution 2.06 Å R-free 0.271 |
| 7ONR PARP1 catalytic domain in complex with 8-chloroquinazolinone-based inhibitor (compound 9) Deposited 2021-05-25 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：catalytic domain (662-1101)
|
Mutation：V762A | VKW 8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 9.5；293 K；2.4 M ammonium sulfate, 0.2 M tri-sodium citrate, 0.1 M PCTP pH 9.5
|
Resolution 2.05 Å R-free 0.213 |
| 7ONR PARP1 catalytic domain in complex with 8-chloroquinazolinone-based inhibitor (compound 9) Deposited 2021-05-25 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：catalytic domain (662-1101)
|
Mutation：V762A | VKW 8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 9.5；293 K；2.4 M ammonium sulfate, 0.2 M tri-sodium citrate, 0.1 M PCTP pH 9.5
|
Resolution 2.05 Å R-free 0.213 |
| 7ONS PARP1 catalytic domain in complex with isoquinolone-based inhibitor (compound 16) Deposited 2021-05-25 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：catalytic domain (662-1101)
|
Mutation：V762A | VKT 7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 9.5；293 K；2.6 M ammonium sulfate, 0.1 M Tris pH 8.5
|
Resolution 1.97 Å R-free 0.223 |
| 7ONS PARP1 catalytic domain in complex with isoquinolone-based inhibitor (compound 16) Deposited 2021-05-25 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：catalytic domain (662-1101)
|
Mutation：V762A | VKT 7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 9.5；293 K；2.6 M ammonium sulfate, 0.1 M Tris pH 8.5
|
Resolution 1.97 Å R-free 0.223 |
| 7ONT PARP1 catalytic domain in complex with a selective pyridine carboxamide-based inhibitor (compound 22) Deposited 2021-05-25 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：catalytic domain (662-1101)
|
Mutation：V762A | VKQ 5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 9.5；293 K；2.5 M ammonium sulfate, 0.1 M Tris pH 8.5
|
Resolution 1.85 Å R-free 0.244 |
| 7ONT PARP1 catalytic domain in complex with a selective pyridine carboxamide-based inhibitor (compound 22) Deposited 2021-05-25 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：catalytic domain (662-1101)
|
Mutation：V762A | VKQ 5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 9.5；293 K；2.5 M ammonium sulfate, 0.1 M Tris pH 8.5
|
Resolution 1.85 Å R-free 0.244 |
| 7S68 Structure of human PARP1 domains (Zn1, Zn3, WGR and HD) bound to a DNA double strand break. Deposited 2021-09-13 | 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
1–95（95 aa）
Chain A
206–366（161 aa）
Chain B
527–786（260 aa）
|
Not recorded | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG 8000, ethylene glycol, HEPES pH 7.5
|
Resolution 3.30 Å R-free 0.292 |
| 7S6H Human PARP1 deltaV687-E688 bound to NAD+ analog EB-47 and to a DNA double strand break. Deposited 2021-09-14 | 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
1–95（95 aa）
Chain A
206–366（161 aa）
Chain B
518–1014（497 aa）
|
Mutation：DeltaV687-E688 | EDO 1,2-ETHANEDIOL × 1 UHB 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG 6000, MES pH 6.5
|
Resolution 3.10 Å R-free 0.251 |
| 7S6H Human PARP1 deltaV687-E688 bound to NAD+ analog EB-47 and to a DNA double strand break. Deposited 2021-09-14 | 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 C
1–95（95 aa）
Chain C
206–366（161 aa）
Chain D
518–1014（497 aa）
|
Mutation：DeltaV687-E688 | EDO 1,2-ETHANEDIOL × 1 UHB 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG 6000, MES pH 6.5
|
Resolution 3.10 Å R-free 0.251 |
| 7S6M Human PARP1 deltaV687-E688 bound to a DNA double strand break. Deposited 2021-09-14 | 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 C
1–95（95 aa）
Chain C
206–366（161 aa）
Chain D
518–1014（497 aa）
|
Mutation：deltaV687-E688 | EDO 1,2-ETHANEDIOL × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG 6000, MES pH 6.5
|
Resolution 3.20 Å R-free 0.239 |
| 7S6M Human PARP1 deltaV687-E688 bound to a DNA double strand break. Deposited 2021-09-14 | 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 A
1–95（95 aa）
Chain A
206–366（161 aa）
Chain B
518–1014（497 aa）
|
Mutation：deltaV687-E688 | EDO 1,2-ETHANEDIOL × 2 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；PEG 6000, MES pH 6.5
|
Resolution 3.20 Å R-free 0.239 |
| 7S81 Structure of human PARP1 domains (Zn1, Zn3, WGR, HD) bound to a DNA double strand break. Deposited 2021-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Homooligomer；Protein × 6 PDB declaration: octameric |
Chain I
1–96（96 aa）
Fragment：first zinc finger (Zn1)
Chain J
216–366（151 aa）
Fragment：third zinc finger (Zn3)
Chain K
527–786（260 aa）
Fragment：WGR domain and helical domain (HD)
Chain N
1–96（96 aa）
Fragment：first zinc finger (Zn1)
Chain O
216–366（151 aa）
Fragment：third zinc finger (Zn3)
Chain P
527–786（260 aa）
Fragment：WGR domain and helical domain (HD)
|
Not recorded | ZN ZINC ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Tert-butanol, Tris pH 8.5
|
Resolution 3.60 Å R-free 0.312 |
| 7S81 Structure of human PARP1 domains (Zn1, Zn3, WGR, HD) bound to a DNA double strand break. Deposited 2021-09-17 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein–DNA Homooligomer；Protein × 6 PDB declaration: octameric |
Chain A
1–96（96 aa）
Fragment：first zinc finger (Zn1)
Chain B
216–366（151 aa）
Fragment：third zinc finger (Zn3)
Chain C
527–786（260 aa）
Fragment：WGR domain and helical domain (HD)
Chain F
1–96（96 aa）
Fragment：first zinc finger (Zn1)
Chain G
216–366（151 aa）
Fragment：third zinc finger (Zn3)
Chain H
527–786（260 aa）
Fragment：WGR domain and helical domain (HD)
|
Not recorded | ZN ZINC ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；Tert-butanol, Tris pH 8.5
|
Resolution 3.60 Å R-free 0.312 |
| 7SCY Nuc147 bound to single BRCT Deposited 2021-09-29 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Heteromer；Protein × 9 PDB declaration: undecameric |
Chain K
385–492（108 aa）
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 4.10 Å |
| 7SCZ Nuc147 bound to multiple BRCTs Deposited 2021-09-29 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Heteromer；Protein × 9 PDB declaration: undecameric |
Chain K
385–492（108 aa）
|
Not recorded | No recorded non-water small molecule |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 7.5
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.50 Å |
| 8FYY Crystal structure of human PARP1 ART domain bound to inhibitor UKTT5 (compound 10) Deposited 2023-01-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
661–677（17 aa）
Fragment：ADP-ribosyltransferase (ART) domain,ADP-ribosyltransferase (ART) domain
Chain A
788–1012（225 aa）
Fragment：ADP-ribosyltransferase (ART) domain,ADP-ribosyltransferase (ART) domain
|
Not recorded | YH0 2-(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)-1H-benzimidazole-7-carboxamide × 1 DMS DIMETHYL SULFOXIDE × 1 PEG DI(HYDROXYETHYL)ETHER × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；20% PEG3000, 0.1 M sodium citrate pH 5.5
|
Resolution 2.80 Å R-free 0.273 |
| 8FYZ Crystal structure of human PARP1 ART domain bound to inhibitor UKTT10 (compound 13) Deposited 2023-01-27 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
661–677（17 aa）
Fragment：ADP-ribosyltransferase (ART) domain,ADP-ribosyltransferase (ART) domain
Chain A
788–1012（225 aa）
Fragment：ADP-ribosyltransferase (ART) domain,ADP-ribosyltransferase (ART) domain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 CIT CITRIC ACID × 1 YNQ (2P)-2-{3-[(4R)-3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl]phenyl}-1H-benzimidazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；20% PEG3000, 0.1 M sodium citrate
|
Resolution 3.40 Å R-free 0.267 |
| 8FYZ Crystal structure of human PARP1 ART domain bound to inhibitor UKTT10 (compound 13) Deposited 2023-01-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
661–677（17 aa）
Fragment：ADP-ribosyltransferase (ART) domain,ADP-ribosyltransferase (ART) domain
Chain B
788–1012（225 aa）
Fragment：ADP-ribosyltransferase (ART) domain,ADP-ribosyltransferase (ART) domain
|
Not recorded | DMS DIMETHYL SULFOXIDE × 2 YNQ (2P)-2-{3-[(4R)-3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8H)-carbonyl]phenyl}-1H-benzimidazole-4-carboxamide × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；20% PEG3000, 0.1 M sodium citrate
|
Resolution 3.40 Å R-free 0.267 |
| 8FZ1 Crystal structure of human PARP1 ART domain bound to inhibitor UKTT22 (compound 14) Deposited 2023-01-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Other combination Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
661–677（17 aa）
Fragment：ADP-ribosyltransferase (ART) domain,ADP-ribosyltransferase (ART) domain
Chain A
788–1012（225 aa）
Fragment：ADP-ribosyltransferase (ART) domain,ADP-ribosyltransferase (ART) domain
|
Not recorded | CIT CITRIC ACID × 2 DMS DIMETHYL SULFOXIDE × 2 YVB (2P)-2-{3-[(2-amino-4,5-dimethylphenyl)carbamoyl]phenyl}-1H-benzimidazole-4-carboxamide × 1 EDO 1,2-ETHANEDIOL × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；20% PEG3000, 0.1 M sodium citrate pH 5.5
|
Resolution 2.70 Å R-free 0.231 |
| 8FZ1 Crystal structure of human PARP1 ART domain bound to inhibitor UKTT22 (compound 14) Deposited 2023-01-27 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Other combination Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
661–677（17 aa）
Fragment：ADP-ribosyltransferase (ART) domain,ADP-ribosyltransferase (ART) domain
Chain B
788–1012（225 aa）
Fragment：ADP-ribosyltransferase (ART) domain,ADP-ribosyltransferase (ART) domain
|
Not recorded | CIT CITRIC ACID × 1 DMS DIMETHYL SULFOXIDE × 2 YVB (2P)-2-{3-[(2-amino-4,5-dimethylphenyl)carbamoyl]phenyl}-1H-benzimidazole-4-carboxamide × 1 EDO 1,2-ETHANEDIOL × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；20% PEG3000, 0.1 M sodium citrate pH 5.5
|
Resolution 2.70 Å R-free 0.231 |
| 8G0H Human PARP1 deltaV687-E688 bound to UKTT5 (compound 10) and to a DNA double strand break. Deposited 2023-01-31 | 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 C
1–95（95 aa）
Chain C
206–366（161 aa）
Chain D
518–1014（497 aa）
|
Not recorded | YH0 2-(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)-1H-benzimidazole-7-carboxamide × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；12% PEG6000 and 100 mM MES pH 6.5
|
Resolution 3.80 Å R-free 0.306 |
| 8G0H Human PARP1 deltaV687-E688 bound to UKTT5 (compound 10) and to a DNA double strand break. Deposited 2023-01-31 | 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 A
1–95（95 aa）
Chain A
206–366（161 aa）
Chain B
518–1014（497 aa）
|
Not recorded | YH0 2-(4-{[2-(1H-benzimidazol-2-yl)ethyl]carbamoyl}phenyl)-1H-benzimidazole-7-carboxamide × 1 ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；12% PEG6000 and 100 mM MES pH 6.5
|
Resolution 3.80 Å R-free 0.306 |
| 8HE7 ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor Deposited 2022-11-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
|
Not recorded | 1WI 1-[[4-fluoranyl-3-(3-oxidanylidene-4-pentan-3-yl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；2.5 M (NH4)2SO4, 100 mM Tris-HCl, pH 7.5
|
Resolution 2.10 Å R-free 0.250 |
| 8HE7 ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor Deposited 2022-11-07 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
|
Not recorded | 1WI 1-[[4-fluoranyl-3-(3-oxidanylidene-4-pentan-3-yl-piperazin-1-yl)carbonyl-phenyl]methyl]quinazoline-2,4-dione × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；2.5 M (NH4)2SO4, 100 mM Tris-HCl, pH 7.5
|
Resolution 2.10 Å R-free 0.250 |
| 8HLR Human ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to Fluzoparib (SHR3162) Deposited 2022-11-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
|
Not recorded | 25I Fluzoparib × 1 SO4 SULFATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；2.5 M ammonium sulfate, 100 mM Tris-HCl, pH 7.5
|
Resolution 2.85 Å R-free 0.288 |
| 8HLR Human ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to Fluzoparib (SHR3162) Deposited 2022-11-30 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
|
Not recorded | 25I Fluzoparib × 1 SO4 SULFATE ION × 6 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；2.5 M ammonium sulfate, 100 mM Tris-HCl, pH 7.5
|
Resolution 2.85 Å R-free 0.288 |
| 8JNZ Human ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to a pyrazolopyrimidine carboxamide inhibitor Deposited 2023-06-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
|
Not recorded | ERV 6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；2.5 M ammonium sulfate, 100 mM Tris-HCl, pH 7.5
|
Resolution 2.84 Å R-free 0.278 |
| 8JNZ Human ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to a pyrazolopyrimidine carboxamide inhibitor Deposited 2023-06-06 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
|
Not recorded | ERV 6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；291 K；2.5 M ammonium sulfate, 100 mM Tris-HCl, pH 7.5
|
Resolution 2.84 Å R-free 0.278 |
| 8U4W The crystal structure of a helical domain deleted PARP1 in complex with isoindolinone based inhibitor. Deposited 2023-09-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–677（16 aa）
Chain A
788–1011（224 aa）
|
Mutation：Y829H Mutation：Y829H | VHU (4M)-4-(2-{4-[(3S)-1-acetylpiperidine-3-carbonyl]piperazine-1-carbonyl}-1-benzofuran-7-yl)-1H-isoindol-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；35% PEG2000 MME, 0.2M KSC and 0.1M HEPES pH 7.0
|
Resolution 3.02 Å R-free 0.292 |
| 8U4W The crystal structure of a helical domain deleted PARP1 in complex with isoindolinone based inhibitor. Deposited 2023-09-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–677（16 aa）
Chain B
788–1011（224 aa）
|
Mutation：Y829H Mutation：Y829H | VHU (4M)-4-(2-{4-[(3S)-1-acetylpiperidine-3-carbonyl]piperazine-1-carbonyl}-1-benzofuran-7-yl)-1H-isoindol-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；35% PEG2000 MME, 0.2M KSC and 0.1M HEPES pH 7.0
|
Resolution 3.02 Å R-free 0.292 |
| 8U4W The crystal structure of a helical domain deleted PARP1 in complex with isoindolinone based inhibitor. Deposited 2023-09-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
662–677（16 aa）
Chain C
788–1011（224 aa）
|
Mutation：Y829H Mutation：Y829H | VHU (4M)-4-(2-{4-[(3S)-1-acetylpiperidine-3-carbonyl]piperazine-1-carbonyl}-1-benzofuran-7-yl)-1H-isoindol-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；35% PEG2000 MME, 0.2M KSC and 0.1M HEPES pH 7.0
|
Resolution 3.02 Å R-free 0.292 |
| 8U4W The crystal structure of a helical domain deleted PARP1 in complex with isoindolinone based inhibitor. Deposited 2023-09-11 | Different construct Different mutation/modification Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
662–677（16 aa）
Chain D
788–1011（224 aa）
|
Mutation：Y829H Mutation：Y829H | VHU (4M)-4-(2-{4-[(3S)-1-acetylpiperidine-3-carbonyl]piperazine-1-carbonyl}-1-benzofuran-7-yl)-1H-isoindol-1-one × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；277 K；35% PEG2000 MME, 0.2M KSC and 0.1M HEPES pH 7.0
|
Resolution 3.02 Å R-free 0.292 |
| 8VYH Crystal Structure Analysis of PARP1 in complex with a compound Deposited 2024-02-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
660–1011（352 aa）
Fragment：residues 660-1011
|
Not recorded | A1AEO (4S)-1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}-4-hydroxy-L-proline × 1 SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；30% PEG-4000, 200 mM Lithium sulfate, 100 mM Tris, pH 8.5
|
Resolution 2.05 Å R-free 0.250 |
| 8VYH Crystal Structure Analysis of PARP1 in complex with a compound Deposited 2024-02-08 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
660–1011（352 aa）
Fragment：residues 660-1011
|
Not recorded | A1AEO (4S)-1-{2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoyl}-4-hydroxy-L-proline × 1 SO4 SULFATE ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 8.5；293 K；30% PEG-4000, 200 mM Lithium sulfate, 100 mM Tris, pH 8.5
|
Resolution 2.05 Å R-free 0.250 |
| 9BPY Human PARP1 ART domain bound to NAD+ analogs benzamide adenine dinucleotide and carba-NAD+ Deposited 2024-05-08 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
788–1012（225 aa）
Fragment：ADP-ribosyltransferase (ART) domain
|
Not recorded | DQV [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) × 1 CNA CARBA-NICOTINAMIDE-ADENINE-DINUCLEOTIDE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；PARP1 ART (30 mg/ml) was crystallized in the presence of 1.6 mM BAD in 24 to 29% PEG 3350, 0.2 M NaCl, 0.1 M Bis-Tris pH 5.5
|
Resolution 2.80 Å R-free 0.258 |
| 9BPY Human PARP1 ART domain bound to NAD+ analogs benzamide adenine dinucleotide and carba-NAD+ Deposited 2024-05-08 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
788–1012（225 aa）
Fragment：ADP-ribosyltransferase (ART) domain
|
Not recorded | DQV [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；PARP1 ART (30 mg/ml) was crystallized in the presence of 1.6 mM BAD in 24 to 29% PEG 3350, 0.2 M NaCl, 0.1 M Bis-Tris pH 5.5
|
Resolution 2.80 Å R-free 0.258 |
| 9BPY Human PARP1 ART domain bound to NAD+ analogs benzamide adenine dinucleotide and carba-NAD+ Deposited 2024-05-08 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
788–1012（225 aa）
Fragment：ADP-ribosyltransferase (ART) domain
|
Not recorded | DQV [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；PARP1 ART (30 mg/ml) was crystallized in the presence of 1.6 mM BAD in 24 to 29% PEG 3350, 0.2 M NaCl, 0.1 M Bis-Tris pH 5.5
|
Resolution 2.80 Å R-free 0.258 |
| 9BPY Human PARP1 ART domain bound to NAD+ analogs benzamide adenine dinucleotide and carba-NAD+ Deposited 2024-05-08 | Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
788–1012（225 aa）
Fragment：ADP-ribosyltransferase (ART) domain
|
Not recorded | DQV [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；295 K；PARP1 ART (30 mg/ml) was crystallized in the presence of 1.6 mM BAD in 24 to 29% PEG 3350, 0.2 M NaCl, 0.1 M Bis-Tris pH 5.5
|
Resolution 2.80 Å R-free 0.258 |
| 9CKC Crystal structure of SMYD2 in complex with two PARP1 peptides Deposited 2024-07-08 | 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
522–534（13 aa）
Chain E
522–534（13 aa）
|
Not recorded | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 ZN ZINC ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；20% PEG3350, 100 mM Tris pH 7.5, 5% ethanol, 1 mM PARP1 peptide, 0.6 mM AdoHcy
|
Resolution 2.10 Å R-free 0.208 |
| 9CKC Crystal structure of SMYD2 in complex with two PARP1 peptides Deposited 2024-07-08 | Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein heterocomplex Heteromer；Protein × 3 PDB declaration: trimeric |
Chain D
522–534（13 aa）
Chain F
522–534（13 aa）
|
Not recorded | SAH S-ADENOSYL-L-HOMOCYSTEINE × 1 ZN ZINC ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；pH 7.5；293 K；20% PEG3350, 100 mM Tris pH 7.5, 5% ethanol, 1 mM PARP1 peptide, 0.6 mM AdoHcy
|
Resolution 2.10 Å R-free 0.208 |
| 9DMC Human PARP1 ART domain bound to NAD+ analog benzamide adenine dinucleotide and ADP-ribose Deposited 2024-09-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
788–1012（225 aa）
Fragment：ADP-ribosyltransferase (ART) domain, residues 788-1012
|
Not recorded | DQV [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) × 1 APR ADENOSINE-5-DIPHOSPHORIBOSE × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；29% PEG 3350, 0.2 M NaCl, 0.1 M Bis-Tris pH 5.5
|
Resolution 3.00 Å R-free 0.317 |
| 9DMC Human PARP1 ART domain bound to NAD+ analog benzamide adenine dinucleotide and ADP-ribose Deposited 2024-09-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
788–1012（225 aa）
Fragment：ADP-ribosyltransferase (ART) domain, residues 788-1012
|
Not recorded | DQV [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；29% PEG 3350, 0.2 M NaCl, 0.1 M Bis-Tris pH 5.5
|
Resolution 3.00 Å R-free 0.317 |
| 9DMC Human PARP1 ART domain bound to NAD+ analog benzamide adenine dinucleotide and ADP-ribose Deposited 2024-09-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 3 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain C
788–1012（225 aa）
Fragment：ADP-ribosyltransferase (ART) domain, residues 788-1012
|
Not recorded | DQV [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；29% PEG 3350, 0.2 M NaCl, 0.1 M Bis-Tris pH 5.5
|
Resolution 3.00 Å R-free 0.317 |
| 9DMC Human PARP1 ART domain bound to NAD+ analog benzamide adenine dinucleotide and ADP-ribose Deposited 2024-09-13 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 4 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain D
788–1012（225 aa）
Fragment：ADP-ribosyltransferase (ART) domain, residues 788-1012
|
Not recorded | DQV [(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl [(2R,3S,4R,5S)-5-(3-carbamoylphenyl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name) × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, SITTING DROP；293 K；29% PEG 3350, 0.2 M NaCl, 0.1 M Bis-Tris pH 5.5
|
Resolution 3.00 Å R-free 0.317 |
| 9ETQ Crystal structure of PARP1 catalytic domain bound to AZD5305 (SARUPARIB) Deposited 2024-03-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
Fragment：catalytic domain (662-1101)
|
Not recorded | A1H63 5-[4-[(7-ethyl-6-oxidanylidene-5~{H}-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide × 1 SO4 SULFATE ION × 4 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；293 K；2.4-2.9 M ammonium sulfate, 0.1 M Tris pH 8.5
|
Resolution 1.59 Å R-free 0.217 |
| 9ETQ Crystal structure of PARP1 catalytic domain bound to AZD5305 (SARUPARIB) Deposited 2024-03-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
Fragment：catalytic domain (662-1101)
|
Not recorded | A1H63 5-[4-[(7-ethyl-6-oxidanylidene-5~{H}-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；293 K；2.4-2.9 M ammonium sulfate, 0.1 M Tris pH 8.5
|
Resolution 1.59 Å R-free 0.217 |
| 9ETR Crystal structure of PARP1 catalytic domain bound to AZD9574 Deposited 2024-03-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
|
Not recorded | A1H64 6-fluoranyl-5-[4-[(5-fluoranyl-2-methyl-3-oxidanylidene-4~{H}-quinoxalin-6-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；293 K；2.4-2.9 M ammonium sulfate, 0.1 M Tris pH 8.5
|
Resolution 1.82 Å R-free 0.252 |
| 9ETR Crystal structure of PARP1 catalytic domain bound to AZD9574 Deposited 2024-03-26 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
|
Not recorded | A1H64 6-fluoranyl-5-[4-[(5-fluoranyl-2-methyl-3-oxidanylidene-4~{H}-quinoxalin-6-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide × 1 SO4 SULFATE ION × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION；pH 8.5；293 K；2.4-2.9 M ammonium sulfate, 0.1 M Tris pH 8.5
|
Resolution 1.82 Å R-free 0.252 |
| 9ILN ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to a pyrimidine 2,4-diketone derivative inhibitor Deposited 2024-07-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain A
662–1011（350 aa）
|
Not recorded | A1D9M 5-ethyl-1-[[3-[(3~{R})-4-ethyl-3-(2-hydroxyethyl)piperazin-1-yl]carbonyl-4-fluoranyl-phenyl]methyl]pyrimidine-2,4-dione × 1 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；2.5 M ammonium sulfate, 100 mM Tris-HCl, pH 7.5
|
Resolution 2.49 Å R-free 0.250 |
| 9ILN ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to a pyrimidine 2,4-diketone derivative inhibitor Deposited 2024-07-01 | Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics | Assembly 2 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric |
Chain B
662–1011（350 aa）
|
Not recorded | A1D9M 5-ethyl-1-[[3-[(3~{R})-4-ethyl-3-(2-hydroxyethyl)piperazin-1-yl]carbonyl-4-fluoranyl-phenyl]methyl]pyrimidine-2,4-dione × 1 SO4 SULFATE ION × 3 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；291 K；2.5 M ammonium sulfate, 100 mM Tris-HCl, pH 7.5
|
Resolution 2.49 Å R-free 0.250 |
| 9MI8 Human PARP1 N-terminal domains bound to nicked DNA Deposited 2024-12-12 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein–DNA Monomer；Protein × 1 PDB declaration: dimeric |
Chain A
1–1014（1014 aa）
|
Not recorded | ZN ZINC ION × 3 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 3.60 Å |
| 9MJA PARP1 ART in complex with HPF1 and EB47 Deposited 2024-12-14 | Different construct Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics | Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric |
Chain A
1–1014（1014 aa）
|
Not recorded | UHB 2-[4-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]carbonylpiperazin-1-yl]-N-(1-oxidanylidene-2,3-dihydroisoindol-4-yl)ethanamide × 1 |
ELECTRON MICROSCOPY
cryo-EM buffer
pH 8
cryo-EM vitrification conditions
Cryogen ETHANE
|
Resolution 4.30 Å |
| 9UMC Human poly ADP-ribose polymerase(PARP-1 )zinc finger 1 bound to 13bp DNA Deposited 2025-04-21 | 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
5–96（92 aa）
Chain B
5–96（92 aa）
|
Not recorded | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；4M Sodium Formate
|
Resolution 2.60 Å R-free 0.258 |
| 9UMF Human poly ADP-ribose polymerase(PARP-1 )zinc finger 1 bound to 17bp DNA Deposited 2025-04-21 | 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
5–91（87 aa）
Fragment：zinc finger 1
Chain B
5–91（87 aa）
Fragment：zinc finger 1
|
Not recorded | ZN ZINC ION × 2 |
X-RAY DIFFRACTION
X-ray crystallization conditions
VAPOR DIFFUSION, HANGING DROP；289 K；100mM Tris-HCl pH 8.5, 200mM NaCl, 25% PEG3350
|
Resolution 3.50 Å R-free 0.240 |
104 other PDB entries and 209 assemblies. Open the comparison page and filter oligomeric states
View Construct and Data Evidence
| UniProt name | PARP1_HUMAN |
| Isoform | — |
| PDB entities | 1 |
| Chains and sequence ranges | Author chain A； PDBConstruct 47–271； UniProt 788–1012 |
