7PW3
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![BU of 7pw3 by Molmil](/molmil-images/mine/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
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![BU of 7pwp by Molmil](/molmil-images/mine/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
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![BU of 7pwq by Molmil](/molmil-images/mine/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
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![BU of 7pwk by Molmil](/molmil-images/mine/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
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![BU of 7pww by Molmil](/molmil-images/mine/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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7OSS
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![BU of 7oss by Molmil](/molmil-images/mine/7oss) | PARP15 catalytic domain in complex with OUL194 | Descriptor: | 8-phenylmethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | Authors: | Maksimainen, M.M, Lehtio, L. | Deposit date: | 2021-06-09 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs. Bioorg.Med.Chem., 52, 2021
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7OSX
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![BU of 7osx by Molmil](/molmil-images/mine/7osx) | PARP15 catalytic domain in complex with OUL205 | Descriptor: | 8-oxidanyl-4~{H}-thieno[2,3-c]isoquinolin-5-one, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | Authors: | Maksimainen, M.M, Lehtio, L. | Deposit date: | 2021-06-09 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs. Bioorg.Med.Chem., 52, 2021
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7OSP
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![BU of 7osp by Molmil](/molmil-images/mine/7osp) | PARP15 catalytic domain in complex with OUL113 | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 4-[(3-bromophenyl)methoxy]benzamide, DIMETHYL SULFOXIDE, ... | Authors: | Maksimainen, M.M, Lehtio, L. | Deposit date: | 2021-06-09 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.44 Å) | Cite: | Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs. Bioorg.Med.Chem., 52, 2021
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7OUX
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![BU of 7oux by Molmil](/molmil-images/mine/7oux) | PARP15 catalytic domain in complex with OUL228 | Descriptor: | 8-ethoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | Authors: | Maksimainen, M.M, Lehtio, L. | Deposit date: | 2021-06-14 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs. Bioorg.Med.Chem., 52, 2021
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7OTF
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![BU of 7otf by Molmil](/molmil-images/mine/7otf) | PARP15 catalytic domain in complex with OUL213 | Descriptor: | 8-[(3-bromophenyl)methoxy]-4~{H}-thieno[2,3-c]isoquinolin-5-one, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | Authors: | Maksimainen, M.M, Lehtio, L. | Deposit date: | 2021-06-10 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs. Bioorg.Med.Chem., 52, 2021
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7OTH
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![BU of 7oth by Molmil](/molmil-images/mine/7oth) | PARP15 catalytic domain in complex with OUL219 | Descriptor: | 8-propan-2-yloxy-4~{H}-thieno[2,3-c]isoquinolin-5-one, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | Authors: | Maksimainen, M.M, Lehtio, L. | Deposit date: | 2021-06-10 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs. Bioorg.Med.Chem., 52, 2021
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7OUW
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![BU of 7ouw by Molmil](/molmil-images/mine/7ouw) | PARP15 catalytic domain in complex with OUL220 | Descriptor: | 8-methoxy-4~{H}-thieno[2,3-c]isoquinolin-5-one, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | Authors: | Maksimainen, M.M, Lehtio, L. | Deposit date: | 2021-06-14 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.6 Å) | Cite: | Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs. Bioorg.Med.Chem., 52, 2021
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7OQQ
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![BU of 7oqq by Molmil](/molmil-images/mine/7oqq) | PARP15 catalytic domain in complex with TIQ-A | Descriptor: | 4H-thieno[2,3-c]isoquinolin-5-one, DIMETHYL SULFOXIDE, Protein mono-ADP-ribosyltransferase PARP15 | Authors: | Maksimainen, M.M, Lehtio, L. | Deposit date: | 2021-06-04 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Analogs of TIQ-A as inhibitors of human mono-ADP-ribosylating PARPs. Bioorg.Med.Chem., 52, 2021
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7AEO
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![BU of 7aeo by Molmil](/molmil-images/mine/7aeo) | Human ARTD2 in complex with DNA oligonucleotides | Descriptor: | DNA, Poly [ADP-ribose] polymerase 2, SULFATE ION | Authors: | Obaji, E, Maksimainen, M.M, Galera-Prat, A, Lehtio, L. | Deposit date: | 2020-09-17 | Release date: | 2021-05-19 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.8 Å) | Cite: | Activation of PARP2/ARTD2 by DNA damage induces conformational changes relieving enzyme autoinhibition. Nat Commun, 12, 2021
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8TV6
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![BU of 8tv6 by Molmil](/molmil-images/mine/8tv6) | SARS-CoV-2 Mac1 in complex with MDOLL-0169 | Descriptor: | (1R,6R)-6-{[3-(methoxycarbonyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl]carbamoyl}cyclohex-3-ene-1-carboxylic acid, DI(HYDROXYETHYL)ETHER, GLYCEROL, ... | Authors: | Wazir, S, Maksimainen, M, Lehtio, L. | Deposit date: | 2023-08-17 | Release date: | 2024-04-17 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.74 Å) | Cite: | Discovery of 2-Amide-3-methylester Thiophenes that Target SARS-CoV-2 Mac1 and Repress Coronavirus Replication, Validating Mac1 as an Antiviral Target. J.Med.Chem., 67, 2024
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8TV7
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![BU of 8tv7 by Molmil](/molmil-images/mine/8tv7) | SARS-CoV-2 Mac1 in complex with MDOLL-0229 | Descriptor: | (1R,2R)-2-{[3-(methoxycarbonyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl]carbamoyl}cyclohexane-1-carboxylic acid, GLYCEROL, Papain-like protease nsp3 | Authors: | Wazir, S, Maksimainen, M, Lehtio, L. | Deposit date: | 2023-08-17 | Release date: | 2024-04-24 | Last modified: | 2024-05-08 | Method: | X-RAY DIFFRACTION (1.5 Å) | Cite: | Discovery of 2-Amide-3-methylester Thiophenes that Target SARS-CoV-2 Mac1 and Repress Coronavirus Replication, Validating Mac1 as an Antiviral Target. J.Med.Chem., 67, 2024
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8R79
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![BU of 8r79 by Molmil](/molmil-images/mine/8r79) | The D2 domain of human DTX3L | Descriptor: | E3 ubiquitin-protein ligase DTX3L, SULFATE ION | Authors: | Vela-Rodriguez, C, Lehtio, L, Maksimainen, M, Duman, R, Wagner, A, Glumoff, T. | Deposit date: | 2023-11-24 | Release date: | 2023-12-27 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Oligomerisation mediated by the D2 domain of DTX3L is critical for DTX3L-PARP9 reading function of mono-ADP-ribosylated androgen receptor. Biorxiv, 2023
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6Y73
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![BU of 6y73 by Molmil](/molmil-images/mine/6y73) | The crystal structure of human MACROD2 in space group P43 | Descriptor: | ADP-ribose glycohydrolase MACROD2, DIMETHYL SULFOXIDE, GLYCEROL, ... | Authors: | Wazir, S, Maksimainen, M.M, Lehtio, L. | Deposit date: | 2020-02-28 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Multiple crystal forms of human MacroD2. Acta Crystallogr.,Sect.F, 76, 2020
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6Y4Z
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![BU of 6y4z by Molmil](/molmil-images/mine/6y4z) | The crystal structure of human MACROD2 in space group P43212 | Descriptor: | L(+)-TARTARIC ACID, Thioredoxin 1,ADP-ribose glycohydrolase MACROD2 | Authors: | Wazir, S, Maksimainen, M.M, Lehtio, L. | Deposit date: | 2020-02-24 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Multiple crystal forms of human MacroD2. Acta Crystallogr.,Sect.F, 76, 2020
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6Y4Y
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![BU of 6y4y by Molmil](/molmil-images/mine/6y4y) | The crystal structure of human MACROD2 in space group P41212 | Descriptor: | L(+)-TARTARIC ACID, Thioredoxin 1,ADP-ribose glycohydrolase MACROD2 | Authors: | Wazir, S, Maksimainen, M.M, Lehtio, L. | Deposit date: | 2020-02-24 | Release date: | 2020-09-30 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Multiple crystal forms of human MacroD2. Acta Crystallogr.,Sect.F, 76, 2020
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6RHT
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![BU of 6rht by Molmil](/molmil-images/mine/6rht) | Structure of Pediococcus acidilactici putative lactate oxidase WT protein | Descriptor: | FLAVIN MONONUCLEOTIDE, GLYCEROL, Putative L-lactate oxidase | Authors: | Ashok, Y, Maksimainen, M.M, Kilpelainen, P, Lehtio, L. | Deposit date: | 2019-04-22 | Release date: | 2020-02-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | FMN-dependent oligomerization of putative lactate oxidase from Pediococcus acidilactici. Plos One, 15, 2020
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6RY4
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![BU of 6ry4 by Molmil](/molmil-images/mine/6ry4) | |
6RHS
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![BU of 6rhs by Molmil](/molmil-images/mine/6rhs) | Crystal structure of Pediococcus acidilactici (Putative)lactate oxidase Refolded WT protein | Descriptor: | FLAVIN MONONUCLEOTIDE, GLYCEROL, Putative L-lactate oxidase | Authors: | Ashok, Y, Maksimainen, M.M, Kilpelainen, P, Lehtio, L. | Deposit date: | 2019-04-22 | Release date: | 2020-02-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | FMN-dependent oligomerization of putative lactate oxidase from Pediococcus acidilactici. Plos One, 15, 2020
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6R9V
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![BU of 6r9v by Molmil](/molmil-images/mine/6r9v) | Crystal structure of Pediococcus acidilactici lactate oxidase A94G mutant | Descriptor: | FLAVIN MONONUCLEOTIDE, GLYCEROL, Putative L-lactate oxidase, ... | Authors: | Ashok, Y, Maksimainen, M.M, Lehtio, L. | Deposit date: | 2019-04-04 | Release date: | 2020-02-12 | Last modified: | 2024-01-24 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | FMN-dependent oligomerization of putative lactate oxidase from Pediococcus acidilactici. Plos One, 15, 2020
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7R3Z
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![BU of 7r3z by Molmil](/molmil-images/mine/7r3z) | Tankyrase 2 catalytic domain in complex with OUL40 | Descriptor: | 6-methyl-[1,2,4]triazolo[3,4-b][1,3]benzothiazole, GLYCEROL, Poly [ADP-ribose] polymerase tankyrase-2, ... | Authors: | Murthy, S, Venkannagari, H, Maksimainen, M.M, Lehtio, L. | Deposit date: | 2022-02-08 | Release date: | 2023-01-25 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.25 Å) | Cite: | [1,2,4]Triazolo[3,4- b ]benzothiazole Scaffold as Versatile Nicotinamide Mimic Allowing Nanomolar Inhibition of Different PARP Enzymes. J.Med.Chem., 66, 2023
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