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6m3i

Crystal structure of HPF1/PARP1 complex

Method: X-RAY DIFFRACTION Dmax: 100.0 Å Quality: GOOD
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1. Protein Identity and Related Structures Protein Identity & Related Structures

Histone PARylation factor 1

Homo sapiens

UniProt Q9NWY4

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 heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain A； UniProt 1–346 Not recorded Poly [ADP-ribose] polymerase 1 × 1 （P09874） 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

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 6M3I Assembly / Oligomeric State Construct Mutations and Modifications Ligands, Ions and Non-polymers Method and Experimental Conditions Structure Quality
6M3G Crystal structure of human HPF1 Deposited 2020-03-03 Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 1–346（346 aa）
Not recorded No recorded non-water small molecule X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION；300 K；0.1 M Tris-pH 8.1, 0.2 M potassium acetate, 20% w/v Polyethylene glycol (PEG) 3350
Resolution 1.57 Å R-free 0.205
6TX2 Human HPF1 Deposited 2020-01-13 Different construct Different oligomeric state Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 37–346（310 aa）
Not recorded NA SODIUM ION × 1 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；293 K；33% glycerol ethoxylate, 0.23 M lithium citrate tribasic tetrahydrate
Resolution 2.09 Å R-free 0.207
6TX3 HPF1 bound to catalytic fragment of PARP2 Deposited 2020-01-13 Different construct Different ligand/ion Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain A 37–346（310 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 X-RAY DIFFRACTION
X-ray crystallization conditions VAPOR DIFFUSION, SITTING DROP；pH 6；293 K；0.1 M MES pH 6, 25% v/v pentaerythritol propoxylate (5/4 PO/OH)
Resolution 2.96 Å R-free 0.260
6X0L Bridging of double-strand DNA break activates PARP2/HPF1 to modify chromatin Deposited 2020-05-16 Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 3 PDB declaration: heptameric
Chain O 1–346（346 aa）
Not recorded No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 3.90 Å
6X0M Bridging of double-strand DNA break activates PARP2/HPF1 to modify chromatin Deposited 2020-05-16 Different construct Different mutation/modification Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 4 PDB declaration: octameric
Chain O 1–346（346 aa）
Chain o 1–346（346 aa）
Not recorded No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 6.30 Å
6X0N Bridging of double-strand DNA break activates PARP2/HPF1 to modify chromatin Deposited 2020-05-16 Different oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein–DNA Heteromer；Protein × 19 PDB declaration: 23-meric
Chain O 1–346（346 aa）
Not recorded No recorded non-water small molecule ELECTRON MICROSCOPY
cryo-EM buffer pH 7.5
cryo-EM vitrification conditions Cryogen ETHANE
Resolution 10.00 Å
9MJA PARP1 ART in complex with HPF1 and EB47 Deposited 2024-12-14 Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein heterocomplex Heteromer；Protein × 2 PDB declaration: dimeric
Chain B 1–346（346 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

7 other PDB entries and 7 assemblies. Open the comparison page and filter oligomeric states

View Construct and Data Evidence
UniProt name HPF1_HUMAN
Isoform —
PDB entities 1
Chains and sequence ranges Author chain A； PDBConstruct 1–346； UniProt 1–346

Poly [ADP-ribose] polymerase 1

Homo sapiens

UniProt P09874

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 heterocomplex Heteromer Protein × 2 PDB declaration: dimeric（2） Consistent with protein copy count Chain B； UniProt 788–1014 Not recorded Histone PARylation factor 1 × 1 （Q9NWY4） 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

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 6M3I 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 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 oligomeric state Different ligand/ion Different experimental method Different experimental conditions Different structure-quality metrics Assembly 1 Protein monomer Monomer；Protein × 1 PDB declaration: monomeric
Chain A 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 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 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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
6NRF Crystal Structure of human PARP-1 ART domain bound to inhibitor UTT103 Deposited 2019-01-23 Different construct Different oligomeric state 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 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 construct Different oligomeric state 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 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 construct Different oligomeric state 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 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 construct Different oligomeric state 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 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
6NRJ Crystal Structure of human PARP-1 ART domain bound to inhibitor UTT93 Deposited 2019-01-23 Different construct Different oligomeric state 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 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
6NTU Crystal Structure of human PARP-1 ART domain bound to inhibitor UKTT-15 Deposited 2019-01-30 Different construct 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 construct Different oligomeric state 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 construct Different oligomeric state 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 construct Different oligomeric state 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 construct Different oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 oligomeric state 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 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 2
Chains and sequence ranges Author chain B； PDBConstruct 27–253； UniProt 788–1014

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

SAXS scattering curve SAXS Profile

SAXS profile for 6m3i

P(r) Distance Distribution P(r) Distribution

P(r) distribution for 6m3i
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2. Structure Basics 2. Structure Basics

Entry ID entry_id6m3i
Deposition date deposition_date2020-03-03
Structure title titleCrystal structure of HPF1/PARP1 complex
Keywords keywordscomplex, ADP-ribosylation, DNA damage response, NUCLEAR PROTEIN; NUCLEAR PROTEIN
Experimental Method methodX-RAY DIFFRACTION
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3. SAXS Parameters (CRYSOL theoretical calculation) 3. SAXS Parameters (CRYSOL)

Radius of gyration Rg (Guinier) rg_guinier29.42 Å
Radius of gyration Rg (electron density) rg_electron29.22 Å
Forward intensity I(0) i059384800.00
Molecular weight molecular_weight62009.0 kDa
Excluded volume excluded_volume78250 ų
Envelope volume envelope_volume96056 ų
Hydration-shell volume shell_volume28849 ų
Envelope diameter envelope_diameter106.2 Å
Shell Rg shell_rg34.63 Å
Envelope Rg envelope_rg29.53 Å
Shape Rg shape_rg29.20 Å
Total Rg total_rg29.83 Å
Total atoms total_atoms4376
Residues n_residues550
Spherical-harmonic order n_harmonics20
q range q_range— – 0.5000 Å−1
Data points n_points101
Shell type shell_typedirectional
Solvent electron density solvent_density0.3340 e/ų
Shell contrast contrast_shell0.0300 e/ų
CRYSOL version crysol_version4.1.3
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4. P(r) Distance Distribution (GNOM inversion) 4. P(r) Analysis (GNOM)

Maximum dimension Dmax dmax100.0 Å
Rg (real space) rg_real29.64 Å
Rg uncertainty (real space) rg_real_error0.79 Å
I(0) (real space) i0_real5.9380e+07
I(0) uncertainty (real space) i0_real_error9.0880e+05
Rg (reciprocal space) rg_reciprocal29.55 Å
I(0) (reciprocal space) i0_reciprocal59380000.0000
Solution quality estimate total_estimate0.8399
Solution quality rating solution_quality GOOD a GOOD solution
P(r) peaks n_peaks1
Primary peak position r_peak_primary27.8 Å
Skewness Skewness skewness0.539
Kurtosis Kurtosis kurtosis-0.308
Angular range angular_range— – 0.2700 Å−1
Current regularization parameter α current_alpha0.0000
Highest regularization parameter α highest_alpha26700000.0000
Real-space data points n_real_points55
GNOM version gnom_version4.1.3
Quality Criteria quality_criteria AN1: 0.000; Oscil: 0.743; Stabil: 1.000; Sysdev: 1.000; Positv: 1.000; Valcen: 0.855; Smooth: 0.831
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5. Crystallography and Experiment 5. Crystallography & Experiment

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6. Entities and Polymers Entities & Polymers (4)

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8. Citations (1)

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9. Files and Curves (10)