5KPO
 
 | | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | | Descriptor: | 1-[[3-(4-ethyl-3-oxidanylidene-piperazin-1-yl)carbonyl-4-fluoranyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1 | | Authors: | Cao, R, Wang, Y.L, Zhou, J, Yao, H.P, Huang, N, Xu, B.L. | | Deposit date: | 2016-07-05 | | Release date: | 2016-12-21 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor
To Be Published
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5WRQ
 | | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | | Descriptor: | 5-[[2,4-bis(oxidanylidene)quinazolin-1-yl]methyl]-2-fluoranyl-N-[(3R)-1-(3-methylbutyl)pyrrolidin-3-yl]benzamide, Poly [ADP-ribose] polymerase 1 | | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | | Deposit date: | 2016-12-03 | | Release date: | 2017-01-25 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor
To Be Published
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8FZ1
 | | Crystal structure of human PARP1 ART domain bound to inhibitor UKTT22 (compound 14) | | Descriptor: | (2P)-2-{3-[(2-amino-4,5-dimethylphenyl)carbamoyl]phenyl}-1H-benzimidazole-4-carboxamide, 1,2-ETHANEDIOL, CITRIC ACID, ... | | Authors: | Rouleau-Turcotte, E, Pascal, J.M. | | Deposit date: | 2023-01-27 | | Release date: | 2024-02-07 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Novel modifications of PARP inhibitor veliparib increase PARP1 binding to DNA breaks.
Biochem.J., 481, 2024
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7CMW
 | | Complex structure of PARP1 catalytic domain with pamiparib | | Descriptor: | (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, GLYCEROL, Poly [ADP-ribose] polymerase 1 | | Authors: | Feng, Y.C, Peng, H, Hong, Y, Liu, Y. | | Deposit date: | 2020-07-29 | | Release date: | 2020-12-16 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of Pamiparib (BGB-290), a Potent and Selective Poly (ADP-ribose) Polymerase (PARP) Inhibitor in Clinical Development.
J.Med.Chem., 63, 2020
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4HHZ
 | | Crystal structure of PARP catalytic domain in complex with novel inhibitors | | Descriptor: | 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, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Liu, Q.F, Chen, T.T, Xu, Y.C. | | Deposit date: | 2012-10-10 | | Release date: | 2013-03-27 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.7199 Å) | | Cite: | Design, Synthesis, and Biological Evaluation of a Series of Benzo[de][1,7]naphthyridin-7(8H)-ones Bearing a Functionalized Longer Chain Appendage as Novel PARP1 Inhibitors.
J.Med.Chem., 56, 2013
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5A00
 | | Structure of human PARP1 catalytic domain bound to an isoindolinone inhibitor | | Descriptor: | 2-[1-(4,4-Difluorocyclohexyl)-piperidin-4-yl]-6-fluoro-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide, POLY [ADP-RIBOSE] POLYMERASE 1, SULFATE ION | | Authors: | Casale, E, Fasolini, M, Papeo, G, Posteri, H, Borghi, D, Busel, A.A, Caprera, F, Ciomei, M, Cirla, A, Corti, E, DAnello, M, Fasolini, M, Felder, E.R, Forte, B, Galvani, A, Isacchi, A, Khvat, A, Krasavin, M.Y, Lupi, R, Orsini, P, Perego, R, Pesenti, E, Pezzetta, D, Rainoldi, S, RiccardiSirtori, F, Scolaro, A, Sola, F, Zuccotto, F, Donati, D, Montagnoli, A. | | Deposit date: | 2015-04-15 | | Release date: | 2015-08-12 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Discovery of 2-[1-(4,4-Difluorocyclohexyl)Piperidin-4-Yl]-6-Fluoro-3-Oxo-2,3-Dihydro-1H-Isoindole-4-Carboxamide (Nms-P118): A Potent, Orally Available and Highly Selective Parp- 1 Inhibitor for Cancer Therapy.
J.Med.Chem., 58, 2015
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8FYY
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7AAB
 | | Crystal structure of the catalytic domain of human PARP1 in complex with 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: | Schimpl, M, Ogden, T.E.H, Yang, J.-C, Easton, L.E, Underwood, E, Rawlins, P.B, Johannes, J.W, Embrey, K.J, Neuhaus, D. | | Deposit date: | 2020-09-04 | | Release date: | 2021-01-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Dynamics of the HD regulatory subdomain of PARP-1; substrate access and allostery in PARP activation and inhibition.
Nucleic Acids Res., 49, 2021
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3ODC
 | | Human PARP-1 zinc finger 2 (Zn2) bound to DNA | | Descriptor: | 5'-D(*CP*CP*CP*AP*GP*AP*CP*G)-3', 5'-D(*CP*GP*TP*CP*TP*GP*GP*G)-3', Poly [ADP-ribose] polymerase 1, ... | | Authors: | Pascal, J.M, Langelier, M.-F. | | Deposit date: | 2010-08-11 | | Release date: | 2011-01-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal Structures of Poly(ADP-ribose) Polymerase-1 (PARP-1) Zinc Fingers Bound to DNA: STRUCTURAL AND FUNCTIONAL INSIGHTS INTO DNA-DEPENDENT PARP-1 ACTIVITY.
J.Biol.Chem., 286, 2011
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6VKO
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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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8JNZ
 | | Human ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to a pyrazolopyrimidine carboxamide inhibitor | | Descriptor: | 6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide, Poly [ADP-ribose] polymerase 1, processed C-terminus, ... | | Authors: | Wang, X.Y, Wang, C.Y, Zhou, J, Xu, B.L. | | Deposit date: | 2023-06-06 | | Release date: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Human ADP-ribosyltransferase 1 (PARP1) catalytic domain bound to a pyrazolopyrimidine carboxamide inhibitor
To Be Published
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4R5W
 | | Human artd1 (parp1) - catalytic domain in complex with inhibitor xav939 | | Descriptor: | 2-[4-(trifluoromethyl)phenyl]-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-4-ol, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Karlberg, T, Thorsell, A.G, Schuler, H. | | Deposit date: | 2014-08-22 | | Release date: | 2015-09-02 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Structural Basis for Potency and Promiscuity in Poly(ADP-ribose) Polymerase (PARP) and Tankyrase Inhibitors.
J.Med.Chem., 60, 2017
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8HLR
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4GV7
 | | Human ARTD1 (PARP1) - Catalytic domain in complex with inhibitor ME0328 | | Descriptor: | 2-methylquinazolin-4(3H)-one, Poly [ADP-ribose] polymerase 1 | | Authors: | Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Ekblad, T, Spjut, S, Andersson, C.D, Weigelt, J, Linusson, A, Elofsson, M, Schuler, H. | | Deposit date: | 2012-08-30 | | Release date: | 2013-06-19 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | PARP Inhibitor with Selectivity Toward ADP-Ribosyltransferase ARTD3/PARP3
Acs Chem.Biol., 8, 2013
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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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3ODE
 | | Human PARP-1 zinc finger 2 (Zn2) bound to DNA | | Descriptor: | 5'-D(*CP*CP*CP*AP*AP*GP*CP*G)-3', 5'-D(*CP*GP*CP*TP*TP*GP*GP*G)-3', Poly [ADP-ribose] polymerase 1, ... | | Authors: | Pascal, J.M, Langelier, M.-F. | | Deposit date: | 2010-08-11 | | Release date: | 2011-01-12 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Crystal Structures of Poly(ADP-ribose) Polymerase-1 (PARP-1) Zinc Fingers Bound to DNA: STRUCTURAL AND FUNCTIONAL INSIGHTS INTO DNA-DEPENDENT PARP-1 ACTIVITY.
J.Biol.Chem., 286, 2011
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1UK1
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1UK0
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1WOK
 | | Crystal structure of catalytic domain of human poly(ADP-ribose) polymerase complexed with a quinoxaline-type inhibitor | | Descriptor: | 3-(4-CHLOROPHENYL)QUINOXALINE-5-CARBOXAMIDE, Poly [ADP-ribose] polymerase-1 | | Authors: | Iwashita, A, Hattori, K, Yamamoto, H, Ishida, J, Kido, Y, Kamijo, K, Murano, K, Miyake, H, Kinoshita, T, Warizaya, M, Ohkubo, M, Matsuoka, N, Mutoh, S. | | Deposit date: | 2004-08-20 | | Release date: | 2005-03-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Discovery of quinazolinone and quinoxaline derivatives as potent and selective poly(ADP-ribose) polymerase-1/2 inhibitors.
Febs Lett., 579, 2005
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8U4W
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4AV1
 | | Crystal structure of the human PARP-1 DNA binding domain in complex with DNA | | Descriptor: | 5'-D(*AP*AP*GP*TP*GP*TP*TP*GP*CP*AP*TP*TP)-3', 5'-D(*TP*AP*AP*TP*GP*CP*AP*AP*CP*AP*CP*TP)-3', POLY [ADP-RIBOSE] POLYMERASE 1, ... | | Authors: | Ali, A.A.E, Timinszky, G, Arribas-Bosacoma, R, Kozlowski, M, Hassa, P.O, Hassler, M, Ladurner, A.G, Pearl, L.H, Oliver, A.W. | | Deposit date: | 2012-05-23 | | Release date: | 2012-06-13 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | The Zinc-Finger Domains of Parp1 Cooperate to Recognise DNA Strand-Breaks
Nat.Struct.Mol.Biol., 19, 2012
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7S6H
 | | Human PARP1 deltaV687-E688 bound to NAD+ analog EB-47 and to a DNA double strand break. | | Descriptor: | 1,2-ETHANEDIOL, 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, DNA (5'-D(*CP*GP*AP*CP*G)-3'), ... | | Authors: | Rouleau-Turcotte, E, Pascal, J.M. | | Deposit date: | 2021-09-14 | | Release date: | 2022-06-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.1 Å) | | Cite: | Captured snapshots of PARP1 in the active state reveal the mechanics of PARP1 allostery.
Mol.Cell, 82, 2022
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4RV6
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7S6M
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