6VEO
 
 | | ATAD2B bromodomain in complex with 4-({[(3R,4R)-4-{[3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl]amino}piperidin-3-yl]oxy}methyl)-1lambda~6~-thiane-1,1-dione (compound 38) | | Descriptor: | 4-({[(3R,4R)-4-{[3-methyl-5-(5-methylpyridin-3-yl)-2-oxo-1,2-dihydro-1,7-naphthyridin-8-yl]amino}piperidin-3-yl]oxy}methyl)-1lambda~6~-thiane-1,1-dione, ATPase family AAA domain-containing protein 2B, SULFATE ION | | Authors: | Glass, K.C. | | Deposit date: | 2020-01-02 | | Release date: | 2020-10-28 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural Insights into the Recognition of Mono- and Diacetylated Histones by the ATAD2B Bromodomain.
J.Med.Chem., 63, 2020
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4FL6
 | | Crystal structure of the complex of the 3-MBT repeat domain of L3MBTL3 and UNC1215 | | Descriptor: | Lethal(3)malignant brain tumor-like protein 3, UNKNOWN ATOM OR ION, [2-(phenylamino)benzene-1,4-diyl]bis{[4-(pyrrolidin-1-yl)piperidin-1-yl]methanone} | | Authors: | Zhong, N, Tempel, W, Ravichandran, M, Dong, A, Ingerman, L.A, Graslund, S, Frye, S.V, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-06-14 | | Release date: | 2012-06-27 | | Last modified: | 2023-09-13 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Discovery of a chemical probe for the L3MBTL3 methyllysine reader domain.
Nat. Chem. Biol., 9, 2013
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4HSG
 | | Crystal structure of human PRMT3 in complex with an allosteric inhibitor (PRMT3- KTD) | | Descriptor: | 1-(1,2,3-benzothiadiazol-6-yl)-3-(2-oxo-2-phenylethyl)urea, PRMT3 protein, UNKNOWN ATOM OR ION | | Authors: | Dobrovetsky, E, Dong, A, Liu, F, Li, F, Tempel, W, Siarheyeva, A, Hajian, T, Smil, D, Bountra, C, Arrowsmith, C.H, Edwards, A.M, Brown, P.J, Schapira, M, Jin, J, Vedadi, M, Structural Genomics Consortium (SGC) | | Deposit date: | 2012-10-30 | | Release date: | 2012-12-05 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Exploiting an allosteric binding site of PRMT3 yields potent and selective inhibitors.
J. Med. Chem., 56, 2013
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7E0P
 | | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with 4-(((6-Bromo-1H-indazol-4-yl)amino)methyl)phenol (2) | | Descriptor: | 4-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]phenol, ACETIC ACID, Indoleamine 2,3-dioxygenase 1, ... | | Authors: | Li, G.-B, Ning, X.-L. | | Deposit date: | 2021-01-28 | | Release date: | 2021-07-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.635 Å) | | Cite: | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease.
J.Med.Chem., 64, 2021
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7E0T
 | | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with (1R,2S)-2-(((5-bromo-1H-indazol-4-yl)amino)methyl)Cyclohexan-1-ol (36) | | Descriptor: | (1~{R},2~{S})-2-[[(5-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Li, G.-B, Ning, X.-L. | | Deposit date: | 2021-01-28 | | Release date: | 2021-07-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.137 Å) | | Cite: | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease.
J.Med.Chem., 64, 2021
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7E0O
 | | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with 6-Bromo-1H-indazol-4-amine (1) | | Descriptor: | 6-bromanyl-1~{H}-indazol-4-amine, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Li, G.-B, Ning, X.-L. | | Deposit date: | 2021-01-28 | | Release date: | 2021-07-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (3.337 Å) | | Cite: | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease.
J.Med.Chem., 64, 2021
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7E0S
 | | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with (1R,2S)-2-(((6-Bromo-1H-indazol-4-yl)amino)methyl)cyclohexan-1-ol (23) | | Descriptor: | (1~{R},2~{S})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol, ACETIC ACID, Indoleamine 2,3-dioxygenase 1, ... | | Authors: | Li, G.-B, Ning, X.-L. | | Deposit date: | 2021-01-28 | | Release date: | 2021-07-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.712 Å) | | Cite: | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease.
J.Med.Chem., 64, 2021
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7E0U
 | | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with 6-Bromo-N-(((1S,2S)-2-chlorocyclohexyl)methyl)-1H-indazol-4-amine (39) | | Descriptor: | 6-bromanyl-~{N}-[[(1~{S},2~{S})-2-chloranylcyclohexyl]methyl]-1~{H}-indazol-4-amine, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Li, G.-B, Ning, X.-L. | | Deposit date: | 2021-01-28 | | Release date: | 2021-07-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.278 Å) | | Cite: | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease.
J.Med.Chem., 64, 2021
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7E0Q
 | | Crystal Structure of Human Indoleamine 2,3-dioxygenagse 1 (hIDO1) Complexed with (1S,2R)-2-(((6-Bromo-1H-indazol-4-yl)amino)methyl)cyclohexan-1-ol (22) | | Descriptor: | (1~{S},2~{R})-2-[[(6-bromanyl-1~{H}-indazol-4-yl)amino]methyl]cyclohexan-1-ol, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Li, G.-B, Ning, X.-L. | | Deposit date: | 2021-01-28 | | Release date: | 2021-07-21 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.462 Å) | | Cite: | X-ray Structure-Guided Discovery of a Potent, Orally Bioavailable, Dual Human Indoleamine/Tryptophan 2,3-Dioxygenase (hIDO/hTDO) Inhibitor That Shows Activity in a Mouse Model of Parkinson's Disease.
J.Med.Chem., 64, 2021
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1XKF
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1Y5H
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3U0W
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5SCJ
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 106 | | Descriptor: | (2R)-2-hydroxy-2-{2-[4-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperazin-1-yl]-2-oxoethyl}butanedioic acid, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2022-03-30 | | Method: | X-RAY DIFFRACTION (2.354 Å) | | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SCL
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 1 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, ALIZARIN RED, MAGNESIUM ION, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2022-03-30 | | Method: | X-RAY DIFFRACTION (2.134 Å) | | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SDT
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 15 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)-beta-alanine, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2022-01-20 | | Release date: | 2022-03-16 | | Last modified: | 2022-03-30 | | Method: | X-RAY DIFFRACTION (1.944 Å) | | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SCG
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 101 | | Descriptor: | (3R)-1-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2022-03-30 | | Method: | X-RAY DIFFRACTION (1.937 Å) | | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SCD
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 58 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid, MAGNESIUM ION, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2022-03-30 | | Method: | X-RAY DIFFRACTION (2.041 Å) | | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SCF
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 99 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-(3-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)glycine, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2022-03-30 | | Method: | X-RAY DIFFRACTION (2.185 Å) | | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SC8
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 17 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 5-[(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)amino]pentanoic acid, MAGNESIUM ION, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2022-03-30 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SCE
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 55 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, 3-amino-4-hydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid, MAGNESIUM ION, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2022-03-30 | | Method: | X-RAY DIFFRACTION (2.147 Å) | | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SCB
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 28 | | Descriptor: | (3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carboxylic acid, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2022-03-30 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SCI
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 105 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, OXALATE ION, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2022-03-30 | | Method: | X-RAY DIFFRACTION (2.155 Å) | | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SCK
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 42 | | Descriptor: | 1,2-dihydroxy-3-(piperazine-1-sulfonyl)anthracene-9,10-dione, 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2022-03-30 | | Method: | X-RAY DIFFRACTION (1.717 Å) | | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SCH
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 100 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, OXALATE ION, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2022-03-30 | | Method: | X-RAY DIFFRACTION (2.089 Å) | | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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5SCA
 | | Structure of liver pyruvate kinase in complex with anthraquinone derivative 36 | | Descriptor: | 1,6-di-O-phosphono-beta-D-fructofuranose, MAGNESIUM ION, N-[(3R)-1-(3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonyl)piperidine-3-carbonyl]-L-aspartic acid, ... | | Authors: | Lulla, A, Foller, A, Nain-Perez, A, Grotli, M, Brear, P, Hyvonen, M. | | Deposit date: | 2021-12-01 | | Release date: | 2022-03-16 | | Last modified: | 2022-03-30 | | Method: | X-RAY DIFFRACTION (1.918 Å) | | Cite: | Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase.
Eur.J.Med.Chem., 234, 2022
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