4HHY
 
 | | Crystal structure of PARP catalytic domain in complex with novel inhibitors | | Descriptor: | (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, DI(HYDROXYETHYL)ETHER, Poly [ADP-ribose] polymerase 1, ... | | 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 (2.3637 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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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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6XVW
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6GHK
 | | Human PARP1 (ARTD1) - Catalytic domain in complex with inhibitor ME0527 | | Descriptor: | Poly [ADP-ribose] polymerase 1, SULFATE ION, ~{N}-[(1~{R})-1-(4-imidazol-1-ylphenyl)ethyl]-3-(4-oxidanylidene-1~{H}-quinazolin-2-yl)propanamide | | Authors: | Karlberg, T, Thorsell, A.G, Lindgren, A.E.G, Moche, M, Brock, J, Ekblad, T, Spjut, S, Elofsson, M, Schuler, H. | | Deposit date: | 2018-05-08 | | Release date: | 2019-05-22 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Human PARP1 (ARTD1) - Catalytic domain in complex with inhibitor ME0527
To Be Published
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6AC7
 | | Structure of a (3+1) hybrid G-quadruplex in the PARP1 promoter | | Descriptor: | 5'-D(*TP*GP*GP*GP*GP*TP*CP*CP*GP*AP*GP*GP*CP*GP*GP*GP*GP*CP*TP*TP*GP*GP*G)-3' | | Authors: | Sengar, A, Vandana, J.J, Chambers, V.S, Di Antonio, M, Winnerdy, F.R, Balasubramanian, S, Phan, A.T. | | Deposit date: | 2018-07-25 | | Release date: | 2019-02-27 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Structure of a (3+1) hybrid G-quadruplex in the PARP1 promoter.
Nucleic Acids Res., 47, 2019
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6IPU
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6JXD
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6K1I
 | | Human nucleosome core particle with gammaH2A.X variant | | Descriptor: | CHLORIDE ION, DNA (147-MER), Histone H2AX, ... | | Authors: | Sharma, D, De Falco, L, Davey, C.A. | | Deposit date: | 2019-05-10 | | Release date: | 2020-01-15 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | PARP1 exhibits enhanced association and catalytic efficiency with gamma H2A.X-nucleosome.
Nat Commun, 10, 2019
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6K1K
 | | Human nucleosome core particle with H2A.X S139E variant | | Descriptor: | CHLORIDE ION, DNA (145-MER), Histone H2AX, ... | | Authors: | Sharma, D, De Falco, L, Davey, C.A. | | Deposit date: | 2019-05-10 | | Release date: | 2020-01-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | PARP1 exhibits enhanced association and catalytic efficiency with gamma H2A.X-nucleosome.
Nat Commun, 10, 2019
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6K1J
 | | Human nucleosome core particle with H2A.X variant | | Descriptor: | CHLORIDE ION, DNA (145-MER), Histone H2AX, ... | | Authors: | Sharma, D, De Falco, L, Davey, C.A. | | Deposit date: | 2019-05-10 | | Release date: | 2020-01-15 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.85 Å) | | Cite: | PARP1 exhibits enhanced association and catalytic efficiency with gamma H2A.X-nucleosome.
Nat Commun, 10, 2019
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5WRY
 | | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | | Descriptor: | N-[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-5-[(2,4-dioxo-3,4-dihydroquinazolin-1(2H)-yl)methyl]-2-fluorobenzamide, Poly [ADP-ribose] polymerase 1 | | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | | Deposit date: | 2016-12-04 | | Release date: | 2017-01-25 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.3 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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5WRZ
 | | Structure of human PARP1 catalytic domain bound to a phthalazinone inhibitor | | Descriptor: | 7-fluoranyl-4-[[(3R)-pyrrolidin-3-yl]methoxy]-2H-phthalazin-1-one, Poly [ADP-ribose] polymerase 1 | | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | | Deposit date: | 2016-12-04 | | Release date: | 2017-01-25 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure of human PARP1 catalytic domain bound to a phthalazinone inhibitor
To Be Published
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5WS1
 | | Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor | | Descriptor: | 2-[(3R)-3-azanylpyrrolidin-1-yl]carbonyl-1H-benzimidazole-4-carboxamide, Poly [ADP-ribose] polymerase 1 | | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | | Deposit date: | 2016-12-04 | | Release date: | 2017-01-25 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structure of human PARP1 catalytic domain bound to a benzoimidazole inhibitor
To Be Published
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5WTC
 | | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | | Descriptor: | 1-[[4-fluoranyl-3-[4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1 | | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | | Deposit date: | 2016-12-11 | | Release date: | 2017-01-25 | | Method: | X-RAY DIFFRACTION (2.2 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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5KPP
 | | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | | Descriptor: | 1-[[4-fluoranyl-3-[(3R)-3-methyl-4-[2,2,2-tris(fluoranyl)ethyl]piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1 | | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | | Deposit date: | 2016-07-05 | | Release date: | 2016-11-30 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.33 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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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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5KPQ
 | | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | | Descriptor: | 1-[[4-fluoranyl-3-[(3R)-3-methyl-4-propyl-piperazin-1-yl]carbonyl-phenyl]methyl]quinazoline-2,4-dione, Poly [ADP-ribose] polymerase 1 | | Authors: | Cao, R, Wang, Y.L, Zhou, J, Huang, N, Xu, B.L. | | Deposit date: | 2016-07-05 | | Release date: | 2016-12-14 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.55 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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5KPN
 | | Structure of human PARP1 catalytic domain bound to a quinazoline-2,4(1H,3H)-dione inhibitor | | Descriptor: | 1-[[4-fluoranyl-3-(3-oxidanylidene-4-propyl-piperazin-1-yl)carbonyl-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 (2.3 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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4UXB
 | | Human ARTD1 (PARP1) - Catalytic domain in complex with inhibitor PJ34 | | Descriptor: | N~2~,N~2~-DIMETHYL-N~1~-(6-OXO-5,6-DIHYDROPHENANTHRIDIN-2-YL)GLYCINAMIDE, POLY ADP-RIBOSE POLYMERASE 1, SULFATE ION | | Authors: | Tresaugues, L, Thorsell, A.G, Karlberg, T, Schuler, H. | | Deposit date: | 2014-08-21 | | Release date: | 2015-09-02 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (3.22 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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7KKQ
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7KKP
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7KKO
 | | Structure of the catalytic domain of tankyrase 1 in complex with olaparib | | Descriptor: | 4-(3-{[4-(cyclopropylcarbonyl)piperazin-1-yl]carbonyl}-4-fluorobenzyl)phthalazin-1(2H)-one, Poly [ADP-ribose] polymerase, ZINC ION | | Authors: | Gajiwala, K.S, Ryan, K. | | Deposit date: | 2020-10-27 | | Release date: | 2021-01-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Dissecting the molecular determinants of clinical PARP1 inhibitor selectivity for tankyrase1.
J.Biol.Chem., 296, 2021
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7KKM
 | | Structure of the catalytic domain of tankyrase 1 | | Descriptor: | Poly [ADP-ribose] polymerase, ZINC ION | | Authors: | Gajiwala, K.S, Ryan, K. | | Deposit date: | 2020-10-27 | | Release date: | 2021-01-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Dissecting the molecular determinants of clinical PARP1 inhibitor selectivity for tankyrase1.
J.Biol.Chem., 296, 2021
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7KKN
 | | Structure of the catalytic domain of tankyrase 1 in complex with talazoparib | | Descriptor: | (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, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, Poly [ADP-ribose] polymerase, ... | | Authors: | Gajiwala, K.S, Ryan, K. | | Deposit date: | 2020-10-27 | | Release date: | 2021-01-06 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | Dissecting the molecular determinants of clinical PARP1 inhibitor selectivity for tankyrase1.
J.Biol.Chem., 296, 2021
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