5XST
| novel orally efficacious inhibitors complexed with PARP1 | Descriptor: | 6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | Authors: | Liu, Q, Xu, Y. | Deposit date: | 2017-06-15 | Release date: | 2018-04-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design and synthesis of 2-(4,5,6,7-tetrahydrothienopyridin-2-yl)-benzoimidazole carboxamides as novel orally efficacious Poly(ADP-ribose)polymerase (PARP) inhibitors Eur J Med Chem, 145, 2018
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5XSR
| novel orally efficacious inhibitors complexed with PARP1 | Descriptor: | 6-fluoranyl-2-(4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl)-1~{H}-benzimidazole-4-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | Authors: | Liu, Q, Xu, Y. | Deposit date: | 2017-06-15 | Release date: | 2018-04-25 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Design and synthesis of 2-(4,5,6,7-tetrahydrothienopyridin-2-yl)-benzoimidazole carboxamides as novel orally efficacious Poly(ADP-ribose)polymerase (PARP) inhibitors Eur J Med Chem, 145, 2018
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1V9X
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4XHU
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2RCW
| PARP complexed with A620223 | Descriptor: | Poly [ADP-ribose] polymerase 1, trans-4-(7-carbamoyl-1H-benzimidazol-2-yl)-1-propylpiperidinium | Authors: | Park, C.H. | Deposit date: | 2007-09-20 | Release date: | 2008-09-23 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | PARP complexed with A620223 To be Published
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6BHV
| Human PARP-1 bound to NAD+ analog benzamide adenine dinucleotide (BAD) | Descriptor: | Poly [ADP-ribose] polymerase 1, [(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) | Authors: | Pascal, J.M, Langelier, M.F. | Deposit date: | 2017-10-31 | Release date: | 2018-02-28 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | NAD+analog reveals PARP-1 substrate-blocking mechanism and allosteric communication from catalytic center to DNA-binding domains. Nat Commun, 9, 2018
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6TX1
| HPF1 from Nematostella vectensis | Descriptor: | Predicted protein | Authors: | Suskiewicz, M.J, Ahel, I. | Deposit date: | 2020-01-13 | Release date: | 2020-02-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.091 Å) | Cite: | HPF1 completes the PARP active site for DNA damage-induced ADP-ribosylation. Nature, 579, 2020
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6TVH
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6TX2
| Human HPF1 | Descriptor: | Histone PARylation factor 1, SODIUM ION | Authors: | Suskiewicz, M.J, Ahel, I. | Deposit date: | 2020-01-13 | Release date: | 2020-02-19 | Last modified: | 2024-05-01 | Method: | X-RAY DIFFRACTION (2.09 Å) | Cite: | HPF1 completes the PARP active site for DNA damage-induced ADP-ribosylation. Nature, 579, 2020
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6VKQ
| Crystal Structure of human PARP-1 CAT domain bound to inhibitor EB-47 | Descriptor: | 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, Poly [ADP-ribose] polymerase 1, SULFATE ION | Authors: | Steffen, J.D, Pascal, J.M. | Deposit date: | 2020-01-21 | Release date: | 2020-06-17 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2.9 Å) | Cite: | Structural basis for allosteric PARP-1 retention on DNA breaks. Science, 368, 2020
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6VKK
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6VKO
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2RD6
| PARP complexed with A861695 | Descriptor: | (2R)-2-(7-carbamoyl-1H-benzimidazol-2-yl)-2-methylpyrrolidinium, Poly [ADP-ribose] polymerase 1 | Authors: | Park, C.H. | Deposit date: | 2007-09-21 | Release date: | 2008-09-23 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | PARP complexed with A861695 To be Published
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3L3M
| PARP complexed with A927929 | Descriptor: | 2-{2-fluoro-4-[(2S)-piperidin-2-yl]phenyl}-1H-benzimidazole-7-carboxamide, Poly [ADP-ribose] polymerase 1 | Authors: | Park, C.H. | Deposit date: | 2009-12-17 | Release date: | 2010-06-23 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Optimization of phenyl-substituted benzimidazole carboxamide poly(ADP-ribose) polymerase inhibitors: identification of (S)-2-(2-fluoro-4-(pyrrolidin-2-yl)phenyl)-1H-benzimidazole-4-carboxamide (A-966492), a highly potent and efficacious inhibitor. J.Med.Chem., 53, 2010
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2RIQ
| Crystal Structure of the Third Zinc-binding domain of human PARP-1 | Descriptor: | ETHANOL, GLYCEROL, Poly [ADP-ribose] polymerase 1, ... | Authors: | Pascal, J.M, Langelier, M.F, Servent, K.M. | Deposit date: | 2007-10-12 | Release date: | 2008-01-08 | Last modified: | 2024-02-21 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | A Third Zinc-binding Domain of Human Poly(ADP-ribose) Polymerase-1 Coordinates DNA-dependent Enzyme Activation. J.Biol.Chem., 283, 2008
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3L3L
| PARP complexed with A906894 | Descriptor: | 3-oxo-2-piperidin-4-yl-2,3-dihydro-1H-isoindole-4-carboxamide, Poly [ADP-ribose] polymerase 1 | Authors: | Park, C.H. | Deposit date: | 2009-12-17 | Release date: | 2010-12-22 | Last modified: | 2024-04-03 | Method: | X-RAY DIFFRACTION (2.5 Å) | Cite: | Discovery and SAR of substituted 3-oxoisoindoline-4-carboxamides as potent inhibitors of poly(ADP-ribose) polymerase (PARP) for the treatment of cancer. Bioorg.Med.Chem.Lett., 20, 2010
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4L6S
| PARP complexed with benzo[1,4]oxazin-3-one inhibitor | Descriptor: | (2S)-6-{[4-(4-chlorophenyl)-3,6-dihydropyridin-1(2H)-yl]methyl}-2-methyl-2H-1,4-benzoxazin-3(4H)-one, Poly [ADP-ribose] polymerase 1 | Authors: | Dougan, D.R, Mol, C.D, Lawson, J.D. | Deposit date: | 2013-06-12 | Release date: | 2013-08-07 | Last modified: | 2024-02-28 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of novel benzo[b][1,4]oxazin-3(4H)-ones as poly(ADP-ribose)polymerase inhibitors Bioorg.Med.Chem.Lett., 23, 2013
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5DS3
| Crystal structure of constitutively active PARP-1 | Descriptor: | 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one, PENTAETHYLENE GLYCOL, Poly [ADP-ribose] polymerase 1, ... | Authors: | Langelier, M.F, Pascal, J.M. | Deposit date: | 2015-09-16 | Release date: | 2016-07-27 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | PARP-1 Activation Requires Local Unfolding of an Autoinhibitory Domain. Mol.Cell, 60, 2015
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4DQY
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2N8A
| 1H, 13C and 15N chemical shift assignments and solution structure for PARP-1 F1F2 domains in complex with a DNA single-strand break | Descriptor: | DNA (45-MER), Poly [ADP-ribose] polymerase 1, ZINC ION | Authors: | Neuhaus, D, Eustermann, S, Yang, J, Wu, W. | Deposit date: | 2015-10-08 | Release date: | 2015-12-02 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Structural Basis of Detection and Signaling of DNA Single-Strand Breaks by Human PARP-1. Mol.Cell, 60, 2015
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6I8M
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6I8T
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2CR9
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2JVN
| Domain C of human PARP-1 | Descriptor: | Poly [ADP-ribose] polymerase 1, ZINC ION | Authors: | Hoffman, D, Tao, Z, Liu, H. | Deposit date: | 2007-09-24 | Release date: | 2008-05-13 | Last modified: | 2024-05-01 | Method: | SOLUTION NMR | Cite: | Domain C of human poly(ADP-ribose) polymerase-1 is important for enzyme activity and contains a novel zinc-ribbon motif. Biochemistry, 47, 2008
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2CS2
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