7P5E
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 1-[6-[3-(dimethylcarbamoyl)phenyl]pyridin-2-yl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | Authors: | Davies, T.G, Cleasby, A. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.874 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7P5P
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]-1-[3-[3-[(2~{R})-2-propylpiperidin-1-yl]carbonylphenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | Authors: | Davies, T.G. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7P1A
| Carbonic Anhydrase VII Sultam Based Inhibitors | Descriptor: | 4-[2-[4-[(4-methylphenyl)methyl]-1,1-bis(oxidanylidene)-1,2,4-thiadiazinan-2-yl]ethyl]benzenesulfonamide, Carbonic anhydrase 7, GLYCEROL, ... | Authors: | D'Ambrosio, K, De Simone, G. | Deposit date: | 2021-07-01 | Release date: | 2021-11-17 | Method: | X-RAY DIFFRACTION (1.58 Å) | Cite: | Sultam based Carbonic Anhydrase VII inhibitors for the management of neuropathic pain. Eur.J.Med.Chem., 227, 2021
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7PAW
| MALT1 in complex with compound 1 | Descriptor: | Mucosa-associated lymphoid tissue lymphoma translocation protein 1, ~{N}1-(3-chloranyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-~{N}4-[2-(trifluoromethyl)pyrimidin-4-yl]cyclohexane-1,4-diamine | Authors: | Kack, H, Oster, L. | Deposit date: | 2021-07-30 | Release date: | 2021-11-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.19 Å) | Cite: | Discovery and optimization of cyclohexane-1,4-diamines as allosteric MALT1 inhibitors. Eur.J.Med.Chem., 227, 2021
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7P8Y
| Short wilavidin apo form | Descriptor: | DI(HYDROXYETHYL)ETHER, HEXAETHYLENE GLYCOL, PENTAETHYLENE GLYCOL, ... | Authors: | Avraham, O, Livnah, O. | Deposit date: | 2021-07-23 | Release date: | 2021-11-17 | Last modified: | 2024-10-16 | Method: | X-RAY DIFFRACTION (2.18 Å) | Cite: | Wilavidin - a novel member of the avidin family that forms unique biotin-binding hexamers. Febs J., 289, 2022
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7P5I
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]-5-[(1~{R},2~{R})-2-(1-methyl-1,2,3-triazol-4-yl)cyclopropyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1, ... | Authors: | Davies, T.G, Cleasby, A. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.86 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7P84
| Crystal structure of L147A/I351A variant of S-adenosylmethionine synthetase from Methanocaldococcus jannaschii in complex with ONB-SAM (2-nitro benzyme S-adenosyl-methionine) | Descriptor: | MAGNESIUM ION, S-adenosylmethionine synthase, TRIPHOSPHATE, ... | Authors: | Herrmann, E, Peters, A, Cornelissen, N.V, Rentmeister, A, Kuemmel, D. | Deposit date: | 2021-07-21 | Release date: | 2021-11-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.054 Å) | Cite: | Visible-Light Removable Photocaging Groups Accepted by MjMAT Variant: Structural Basis and Compatibility with DNA and RNA Methyltransferases. Chembiochem, 23, 2022
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7P8M
| Crystal structure of L147A/I351A variant of S-adenosylmethionine synthetase from Methanocaldococcus jannaschii in complex with DMNB-SAM (4,5-dimethoxy-2-nitro benzyme S-adenosyl-methionine) | Descriptor: | 4,5-dimethoxy-2-nitro benzyme S-adenosyl-methionine, MAGNESIUM ION, S-adenosylmethionine synthase, ... | Authors: | Herrmann, E, Peters, A, Cornelissen, N.V, Rentmeister, A, Kuemmel, D. | Deposit date: | 2021-07-23 | Release date: | 2021-11-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.71 Å) | Cite: | Visible-Light Removable Photocaging Groups Accepted by MjMAT Variant: Structural Basis and Compatibility with DNA and RNA Methyltransferases. Chembiochem, 23, 2022
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7OUQ
| wilavidin biotin complex | Descriptor: | BIOTIN, GLYCEROL, wilavidin | Authors: | Avraham, O, Livnah, O. | Deposit date: | 2021-06-13 | Release date: | 2021-11-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.63 Å) | Cite: | Wilavidin - a novel member of the avidin family that forms unique biotin-binding hexamers. Febs J., 289, 2022
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7OUR
| Wilavidin apo form (P1 form) | Descriptor: | wilavidin | Authors: | Avraham, O, Livnah, O. | Deposit date: | 2021-06-13 | Release date: | 2021-11-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Wilavidin - a novel member of the avidin family that forms unique biotin-binding hexamers. Febs J., 289, 2022
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7P5K
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 5-cyclopropyl-1-[3-[2-fluoranyl-3-[(2~{R})-2-propylpiperidin-1-yl]carbonyl-phenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | Authors: | Davies, T.G. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.79 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7P9U
| Cryo EM structure of System XC- in complex with glutamate | Descriptor: | 4F2 cell-surface antigen heavy chain, Cystine/glutamate transporter, GLUTAMIC ACID | Authors: | Parker, J.L, Deme, J.C, Lea, S.M, Newstead, S. | Deposit date: | 2021-07-28 | Release date: | 2021-11-17 | Last modified: | 2022-02-02 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | Molecular basis for redox control by the human cystine/glutamate antiporter system xc . Nat Commun, 12, 2021
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7P83
| Crystal structure of Apo form of S-adenosylmethionine synthetase from Methanocaldococcus jannaschii | Descriptor: | S-adenosylmethionine synthase | Authors: | Herrmann, E, Peters, A, Cornelissen, N.V, Rentmeister, A, Kuemmel, D. | Deposit date: | 2021-07-21 | Release date: | 2021-11-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.218 Å) | Cite: | Visible-Light Removable Photocaging Groups Accepted by MjMAT Variant: Structural Basis and Compatibility with DNA and RNA Methyltransferases. Chembiochem, 23, 2022
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7P47
| Structure of the E3 ligase Smc5/Nse2 in complex with Ubc9-SUMO thioester mimetic | Descriptor: | E3 SUMO-protein ligase MMS21, SUMO-conjugating enzyme UBC9, Structural maintenance of chromosomes protein 5, ... | Authors: | Lascorz, J, Varejao, N, Reverter, D. | Deposit date: | 2021-07-09 | Release date: | 2021-11-24 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (3.314 Å) | Cite: | Structural basis for the E3 ligase activity enhancement of yeast Nse2 by SUMO-interacting motifs. Nat Commun, 12, 2021
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7P82
| Crystal structure of apo form L147A/I351A variant of S-adenosylmethionine synthetase from Methanocaldococcus jannaschii | Descriptor: | S-adenosylmethionine synthase | Authors: | Herrmann, E, Peters, A, Cornelissen, N.V, Rentmeister, A, Kuemmel, D. | Deposit date: | 2021-07-21 | Release date: | 2021-11-17 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (2.042 Å) | Cite: | Visible-Light Removable Photocaging Groups Accepted by MjMAT Variant: Structural Basis and Compatibility with DNA and RNA Methyltransferases. Chembiochem, 23, 2022
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7P5F
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 5-cyclopropyl-1-[3-[3-(dimethylcarbamoyl)phenyl]phenyl]pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | Authors: | Davies, T.G. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.88 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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7P5N
| Pyrazole Carboxylic Acid Inhibitors of KEAP1:NRF2 interaction | Descriptor: | 1-[3-[(1~{R},3~{S})-3-[(2~{R})-2-butylpyrrolidin-1-yl]carbonylcyclohexyl]phenyl]-5-cyclopropyl-pyrazole-4-carboxylic acid, CHLORIDE ION, Kelch-like ECH-associated protein 1 | Authors: | Davies, T.G. | Deposit date: | 2021-07-14 | Release date: | 2021-11-17 | Last modified: | 2024-06-19 | Method: | X-RAY DIFFRACTION (1.89 Å) | Cite: | Fragment-Guided Discovery of Pyrazole Carboxylic Acid Inhibitors of the Kelch-like ECH-Associated Protein 1: Nuclear Factor Erythroid 2 Related Factor 2 (KEAP1:NRF2) Protein-Protein Interaction. J.Med.Chem., 64, 2021
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1ASM
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7OUB
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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
| 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
| 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
| 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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7P3J
| EED in complex with compound 4 | Descriptor: | 8-[6-[(dimethylamino)methyl]-2-methyl-pyridin-3-yl]-5-[(5-fluoranyl-2,3-dihydro-1-benzofuran-4-yl)methylamino]-2H-pyrido[3,4-d]pyridazin-1-one, MAGNESIUM ION, N-(2,3-dihydro-1-benzofuran-4-ylmethyl)-8-(4-methylsulfonylphenyl)-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine, ... | Authors: | Read, J.A. | Deposit date: | 2021-07-07 | Release date: | 2021-12-08 | Last modified: | 2024-01-31 | Method: | X-RAY DIFFRACTION (1.93 Å) | Cite: | Diverse, Potent, and Efficacious Inhibitors That Target the EED Subunit of the Polycomb Repressive Complex 2 Methyltransferase. J.Med.Chem., 64, 2021
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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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