7S68
 
 | | Structure of human PARP1 domains (Zn1, Zn3, WGR and HD) bound to a DNA double strand break. | | Descriptor: | DNA (5'-D(*GP*CP*CP*TP*GP*CP*AP*GP*GP*C)-3'), Fusion of PARP1 zinc fingers 1 and 3 (Zn1, Zn3), ... | | Authors: | Rouleau-Turcotte, E, Pascal, J.M. | | Deposit date: | 2021-09-13 | | Release date: | 2022-06-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.3 Å) | | Cite: | Captured snapshots of PARP1 in the active state reveal the mechanics of PARP1 allostery.
Mol.Cell, 82, 2022
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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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7S6M
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8G0H
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7S81
 | | Structure of human PARP1 domains (Zn1, Zn3, WGR, HD) bound to a DNA double strand break. | | Descriptor: | DNA (5'-D(*AP*TP*GP*CP*GP*GP*CP*CP*GP*CP*AP*T)-3'), Poly [ADP-ribose] polymerase 1, ZINC ION | | Authors: | Rouleau-Turcotte, E, Pascal, J.M. | | Deposit date: | 2021-09-17 | | Release date: | 2022-06-29 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.6 Å) | | Cite: | Captured snapshots of PARP1 in the active state reveal the mechanics of PARP1 allostery.
Mol.Cell, 82, 2022
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7ONS
 | | PARP1 catalytic domain in complex with isoquinolone-based inhibitor (compound 16) | | Descriptor: | 7-[[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]methyl]-3-ethyl-1~{H}-quinolin-2-one, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | | Deposit date: | 2021-05-25 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
J.Med.Chem., 64, 2021
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7ONT
 | | PARP1 catalytic domain in complex with a selective pyridine carboxamide-based inhibitor (compound 22) | | Descriptor: | 5-[4-[(3-ethyl-2-oxidanylidene-1~{H}-quinolin-7-yl)methyl]piperazin-1-yl]-~{N}-methyl-pyridine-2-carboxamide, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Heightman, T.D, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M.J, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | | Deposit date: | 2021-05-25 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.853 Å) | | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
J.Med.Chem., 64, 2021
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7ONR
 | | PARP1 catalytic domain in complex with 8-chloroquinazolinone-based inhibitor (compound 9) | | Descriptor: | 8-chloranyl-2-[3-[4-(1,5-dimethylimidazol-2-yl)piperazin-1-yl]propyl]-3~{H}-quinazolin-4-one, Poly [ADP-ribose] polymerase 1, SULFATE ION | | Authors: | Schimpl, M, Balazs, A, Barratt, D, Bista, M, Chuba, M, Degorce, S.L, Di Fruscia, P, Embrey, K, Ghosh, A, Gill, S, Gunnarsson, A, Hande, S, Hemsley, P, Illuzzi, G, Lane, J, Larner, C, Leo, E, Madin, A, Martin, S, McWilliams, L, Orme, J, Pachl, F, Packer, M, Pike, A, Staniszewska, A.D, Talbot, V, Underwood, E, Varnes, G.J, Zhang, A, Zheng, X, Johannes, J.W. | | Deposit date: | 2021-05-25 | | Release date: | 2021-09-15 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Discovery of 5-{4-[(7-Ethyl-6-oxo-5,6-dihydro-1,5-naphthyridin-3-yl)methyl]piperazin-1-yl}- N -methylpyridine-2-carboxamide (AZD5305): A PARP1-DNA Trapper with High Selectivity for PARP1 over PARP2 and Other PARPs.
J.Med.Chem., 64, 2021
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6RY4
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7PWL
 | | PARP15 catalytic domain in complex with OUL218 | | Descriptor: | 4-(1,3-thiazol-5-ylmethoxy)benzamide, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Murthy, S, Lehtio, L. | | Deposit date: | 2021-10-07 | | Release date: | 2022-05-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Potent 2,3-dihydrophthalazine-1,4-dione derivatives as dual inhibitors for mono-ADP-ribosyltransferases PARP10 and PARP15.
Eur.J.Med.Chem., 237, 2022
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7PWS
 | | PARP15 catalytic domain in complex with OUL255 | | Descriptor: | 6-(cyclobutylmethoxy)phthalazine-1,4-dione, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2021-10-07 | | Release date: | 2022-05-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Potent 2,3-dihydrophthalazine-1,4-dione derivatives as dual inhibitors for mono-ADP-ribosyltransferases PARP10 and PARP15.
Eur.J.Med.Chem., 237, 2022
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7PWC
 | | PARP15 catalytic domain in complex with OUL238 | | Descriptor: | 4-(cyclobutylmethoxy)benzamide, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2021-10-06 | | Release date: | 2022-05-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Potent 2,3-dihydrophthalazine-1,4-dione derivatives as dual inhibitors for mono-ADP-ribosyltransferases PARP10 and PARP15.
Eur.J.Med.Chem., 237, 2022
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7PX6
 | | PARP15 catalytic domain in complex with OUL241 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-[(2-fluorophenyl)methoxy]phthalazine-1,4-dione, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2021-10-08 | | Release date: | 2022-05-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Potent 2,3-dihydrophthalazine-1,4-dione derivatives as dual inhibitors for mono-ADP-ribosyltransferases PARP10 and PARP15.
Eur.J.Med.Chem., 237, 2022
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7PWR
 | | PARP15 catalytic domain in complex with OUL254 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-(cyclopentylmethoxy)phthalazine-1,4-dione, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2021-10-07 | | Release date: | 2022-05-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Potent 2,3-dihydrophthalazine-1,4-dione derivatives as dual inhibitors for mono-ADP-ribosyltransferases PARP10 and PARP15.
Eur.J.Med.Chem., 237, 2022
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7PWU
 | | PARP15 catalytic domain in complex with OUL256 | | Descriptor: | 6-(cyclopropylmethoxy)phthalazine-1,4-dione, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2021-10-07 | | Release date: | 2022-05-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Potent 2,3-dihydrophthalazine-1,4-dione derivatives as dual inhibitors for mono-ADP-ribosyltransferases PARP10 and PARP15.
Eur.J.Med.Chem., 237, 2022
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7PWA
 | | PARP15 catalytic domain in complex with OUL237 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-(cyclopentylmethoxy)benzamide, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2021-10-06 | | Release date: | 2022-05-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Potent 2,3-dihydrophthalazine-1,4-dione derivatives as dual inhibitors for mono-ADP-ribosyltransferases PARP10 and PARP15.
Eur.J.Med.Chem., 237, 2022
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7PWM
 | | PARP15 catalytic domain in complex with OUL252 | | Descriptor: | 4-(cyclohexylmethoxy)-2-methoxy-benzamide, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2021-10-07 | | Release date: | 2022-05-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Potent 2,3-dihydrophthalazine-1,4-dione derivatives as dual inhibitors for mono-ADP-ribosyltransferases PARP10 and PARP15.
Eur.J.Med.Chem., 237, 2022
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7PX7
 | | PARP15 catalytic domain in complex with OUL242 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-(thiophen-2-ylmethoxy)phthalazine-1,4-dione, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2021-10-08 | | Release date: | 2022-05-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Potent 2,3-dihydrophthalazine-1,4-dione derivatives as dual inhibitors for mono-ADP-ribosyltransferases PARP10 and PARP15.
Eur.J.Med.Chem., 237, 2022
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7PW3
 | | PARP15 catalytic domain in complex with OUL217 | | Descriptor: | 4-(cyclohexylmethoxy)benzamide, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Murthy, S, Lehtio, L. | | Deposit date: | 2021-10-06 | | Release date: | 2022-05-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Potent 2,3-dihydrophthalazine-1,4-dione derivatives as dual inhibitors for mono-ADP-ribosyltransferases PARP10 and PARP15.
Eur.J.Med.Chem., 237, 2022
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7PWP
 | | PARP15 catalytic domain in complex with OUL221 | | Descriptor: | 4-[(3-bromophenyl)methoxy]-2-methoxy-benzamide, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Murthy, S, Nizi, M.G, Lehtio, L. | | Deposit date: | 2021-10-07 | | Release date: | 2022-05-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Potent 2,3-dihydrophthalazine-1,4-dione derivatives as dual inhibitors for mono-ADP-ribosyltransferases PARP10 and PARP15.
Eur.J.Med.Chem., 237, 2022
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7PWQ
 | | PARP15 catalytic domain in complex with OUL240 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 6-(cyclohexylmethoxy)phthalazine-1,4-dione, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2021-10-07 | | Release date: | 2022-05-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Potent 2,3-dihydrophthalazine-1,4-dione derivatives as dual inhibitors for mono-ADP-ribosyltransferases PARP10 and PARP15.
Eur.J.Med.Chem., 237, 2022
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7PWK
 | | PARP15 catalytic domain in complex with OUL239 | | Descriptor: | 4-(cyclopropylmethoxy)benzamide, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Lehtio, L. | | Deposit date: | 2021-10-07 | | Release date: | 2022-05-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Potent 2,3-dihydrophthalazine-1,4-dione derivatives as dual inhibitors for mono-ADP-ribosyltransferases PARP10 and PARP15.
Eur.J.Med.Chem., 237, 2022
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7PWW
 | | PARP15 catalytic domain in complex with OUL224 | | Descriptor: | 6-[(3-bromophenyl)methoxy]phthalazine-1,4-dione, Protein mono-ADP-ribosyltransferase PARP15 | | Authors: | Maksimainen, M.M, Murthy, S, Nizi, M.G, Lehtio, L. | | Deposit date: | 2021-10-07 | | Release date: | 2022-05-11 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Potent 2,3-dihydrophthalazine-1,4-dione derivatives as dual inhibitors for mono-ADP-ribosyltransferases PARP10 and PARP15.
Eur.J.Med.Chem., 237, 2022
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7L9Y
 | | Human PARP14 (ARTD8), catalytic fragment in complex with RBN012042 | | Descriptor: | 1,2-ETHANEDIOL, 7-(cyclopentylamino)-5-fluoro-2-{[(piperidin-4-yl)sulfanyl]methyl}quinazolin-4(3H)-one, CHLORIDE ION, ... | | Authors: | Dorsey, B.W, Swinger, K.K, Schenkel, L.B, Church, W.D, Perl, N.R, Vasbinder, M.M, Wigle, T.J, Kuntz, K.W. | | Deposit date: | 2021-01-05 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.25 Å) | | Cite: | Targeted Degradation of PARP14 Using a Heterobifunctional Small Molecule.
Chembiochem, 22, 2021
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7LUN
 | | Human PARP14 (ARTD8), catalytic fragment in complex with RBN011980 | | Descriptor: | 7-(cyclopentylamino)-5-fluoro-2-{[(trans-4-hydroxycyclohexyl)sulfanyl]methyl}quinazolin-4(3H)-one, CHLORIDE ION, GLYCEROL, ... | | Authors: | Dorsey, B.W, Swinger, K.K, Schenkel, L.B, Church, W.D, Perl, N.R, Vasbinder, M.M, Wigle, T.J, Kuntz, K.W. | | Deposit date: | 2021-02-22 | | Release date: | 2021-04-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.57 Å) | | Cite: | Targeted Degradation of PARP14 Using a Heterobifunctional Small Molecule.
Chembiochem, 22, 2021
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