6U0D
| Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor ZL0590 | Descriptor: | Bromodomain-containing protein 4, DIMETHYL SULFOXIDE, N-[4-({(2S)-2-[(morpholin-4-yl)methyl]pyrrolidin-1-yl}sulfonyl)phenyl]-N'-[4-(trifluoromethyl)phenyl]urea | Authors: | Leonard, P.G, Joseph, S. | Deposit date: | 2019-08-14 | Release date: | 2020-08-19 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.43 Å) | Cite: | Discovery, X-ray Crystallography, and Anti-inflammatory Activity of Bromodomain-containing Protein 4 (BRD4) BD1 Inhibitors Targeting a Distinct New Binding Site J. Med. Chem., 2022
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7M7D
| Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with IACS-8968 | Descriptor: | (5S)-6,6-dimethyl-8-[(4S)-7-(trifluoromethyl)imidazo[1,5-a]pyridin-5-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione, Indoleamine 2,3-dioxygenase 1, PROTOPORPHYRIN IX CONTAINING FE | Authors: | Leonard, P.G, Cross, J.B. | Deposit date: | 2021-03-27 | Release date: | 2021-09-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme. J.Med.Chem., 64, 2021
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7M63
| Crystal structure of the indoleamine 2,3-dioxygenagse 1 (IDO1) complexed with IACS-70099 | Descriptor: | (2R)-N-(4-chlorophenyl)-2-[(1R,3S,5S,6r)-3-(5,6-difluoro-1H-benzimidazol-1-yl)bicyclo[3.1.0]hexan-6-yl]propanamide, Indoleamine 2,3-dioxygenase 1 | Authors: | Leonard, P.G, Cross, J.B. | Deposit date: | 2021-03-25 | Release date: | 2021-09-01 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3.1 Å) | Cite: | Discovery of IACS-9779 and IACS-70465 as Potent Inhibitors Targeting Indoleamine 2,3-Dioxygenase 1 (IDO1) Apoenzyme. J.Med.Chem., 64, 2021
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6WU8
| Structure of human SHP2 in complex with inhibitor IACS-13909 | Descriptor: | 1-[3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Leonard, P.G, Joseph, S, Rodenberger, A. | Deposit date: | 2020-05-04 | Release date: | 2021-03-17 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Allosteric SHP2 Inhibitor, IACS-13909, Overcomes EGFR-Dependent and EGFR-Independent Resistance Mechanisms toward Osimertinib. Cancer Res., 80, 2020
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7R75
| Structure of human SHP2 in complex with compound 16 | Descriptor: | 6-(4-amino-4-methylpiperidin-1-yl)-3-(3-chlorophenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Leonard, P.G, Cross, J. | Deposit date: | 2021-06-24 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.83 Å) | Cite: | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor. J.Med.Chem., 64, 2021
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7R7D
| Structure of human SHP2 in complex with compound 22 | Descriptor: | 4-[6-(4-amino-4-methylpiperidin-1-yl)-1H-pyrazolo[3,4-b]pyrazin-3-yl]-3-chloro-N-methylpyridin-2-amine, TETRAETHYLENE GLYCOL, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Leonard, P.G, Cross, J. | Deposit date: | 2021-06-24 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.6 Å) | Cite: | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor. J.Med.Chem., 64, 2021
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7R7L
| Structure of human SHP2 in complex with compound 30 | Descriptor: | 6-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methylpyrimidin-4(3H)-one, Tyrosine-protein phosphatase non-receptor type 11 | Authors: | Leonard, P.G, Cross, J. | Deposit date: | 2021-06-24 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor. J.Med.Chem., 64, 2021
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7R7I
| Structure of human SHP2 in complex with compound 27 | Descriptor: | Tyrosine-protein phosphatase non-receptor type 11, [3-(4-amino-4-methylpiperidin-1-yl)-6-(2,3-dichlorophenyl)-5-methylpyrazin-2-yl]methanol | Authors: | Leonard, P.G, Cross, J. | Deposit date: | 2021-06-24 | Release date: | 2021-10-27 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.85 Å) | Cite: | Discovery of 6-[(3 S ,4 S )-4-Amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]-3-(2,3-dichlorophenyl)-2-methyl-3,4-dihydropyrimidin-4-one (IACS-15414), a Potent and Orally Bioavailable SHP2 Inhibitor. J.Med.Chem., 64, 2021
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7MBH
| Structure of Human Enolase 2 in complex with phosphoserine | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, Gamma-enolase, ... | Authors: | Leonard, P.G, Hicks, K.G, Rutter, J. | Deposit date: | 2021-03-31 | Release date: | 2022-11-09 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Protein-metabolite interactomics of carbohydrate metabolism reveal regulation of lactate dehydrogenase. Science, 379, 2023
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6UWU
| Crystal Structure of the first bromodomain of human BRD4 in complex with the inhibitor ZL0516 | Descriptor: | 1,2-ETHANEDIOL, 2-{4-[(2R)-2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]-3,5-dimethylphenyl}-5,7-dimethoxy-4H-1-benzopyran-4-one, Bromodomain-containing protein 4 | Authors: | Leonard, P.G, Joseph, S. | Deposit date: | 2019-11-05 | Release date: | 2020-04-15 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Discovery of Orally Bioavailable Chromone Derivatives as Potent and Selective BRD4 Inhibitors: Scaffold Hopping, Optimization, and Pharmacological Evaluation. J.Med.Chem., 63, 2020
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5IDZ
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5TIJ
| Structure of Human Enolase 2 with ((3S,5S)-1,5-dihydroxy-3-methyl-2-oxopyrrolidin-3-yl)phosphonate (purified enantiomer) | Descriptor: | ((3S,5S)-1,5-dihydroxy-3-methyl-2-oxopyrrolidin-3-yl)phosphonic acid, Gamma-enolase, MAGNESIUM ION | Authors: | Leonard, P.G, Muller, F.L. | Deposit date: | 2016-10-03 | Release date: | 2017-10-18 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.634 Å) | Cite: | Eradication of ENO1-deleted Glioblastoma through Collateral Lethality Biorxiv, 2019
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5TD9
| Structure of Human Enolase 2 | Descriptor: | CHLORIDE ION, Gamma-enolase, MAGNESIUM ION | Authors: | Leonard, P.G, Muller, F.L. | Deposit date: | 2016-09-19 | Release date: | 2017-09-27 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (2.318 Å) | Cite: | Pomhex, a cell-permeable Enolase inhibitor for Collateral Lethality targeting of ENO1-deleted Glioblastoma To Be Published
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5UQ9
| Crystal structure of 6-phosphogluconate dehydrogenase with ((4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl)methyl dihydrogen phosphate | Descriptor: | 6-phosphogluconate dehydrogenase, decarboxylating, [(4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl dihydrogen phosphate | Authors: | Leonard, P.G. | Deposit date: | 2017-02-07 | Release date: | 2018-08-22 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3 Å) | Cite: | Functional Genomics Reveals Synthetic Lethality between Phosphogluconate Dehydrogenase and Oxidative Phosphorylation. Cell Rep, 26, 2019
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6I3U
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4IF4
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1SZO
| Crystal Structure Analysis of the 6-Oxo Camphor Hydrolase His122Ala Mutant Bound to Its Natural Product (2S,4S)-alpha-Campholinic Acid | Descriptor: | (2S,4S)-4-(2,2-DIHYDROXYETHYL)-2,3,3-TRIMETHYLCYCLOPENTANONE, 6-oxocamphor hydrolase, CALCIUM ION | Authors: | Leonard, P.M, Grogan, G. | Deposit date: | 2004-04-06 | Release date: | 2004-06-29 | Last modified: | 2023-08-23 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Structure of 6-oxo camphor hydrolase H122A mutant bound to its natural product, (2S,4S)-alpha-campholinic acid: mutant structure suggests an atypical mode of transition state binding for a crotonase homolog. J.Biol.Chem., 279, 2004
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4G4K
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4GT8
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4GVP
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2J5I
| Crystal Structure of Hydroxycinnamoyl-CoA Hydratase-Lyase | Descriptor: | P-HYDROXYCINNAMOYL COA HYDRATASE/LYASE | Authors: | Leonard, P.M, Brzozowski, A.M, Lebedev, A, Marshall, C.M, Smith, D.J, Verma, C.S, Walton, N.J, Grogan, G. | Deposit date: | 2006-09-18 | Release date: | 2006-12-06 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | The 1.8 A Resolution Structure of Hydroxycinnamoyl- Coenzyme a Hydratase-Lyase (Hchl) from Pseudomonas Fluorescens, an Enzyme that Catalyses the Transformation of Feruloyl-Coenzyme a to Vanillin. Acta Crystallogr.,Sect.D, 62, 2006
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5EU9
| Structure of Human Enolase 2 in complex with ((3S,5S)-1,5-dihydroxy-3-methyl-2-oxopyrrolidin-3-yl)phosphonic acid | Descriptor: | ((3S,5S)-1,5-dihydroxy-3-methyl-2-oxopyrrolidin-3-yl)phosphonic acid, Gamma-enolase, MAGNESIUM ION, ... | Authors: | Leonard, P.G, Muller, F.L. | Deposit date: | 2015-11-18 | Release date: | 2016-11-23 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.047 Å) | Cite: | SF2312, a natural phosphonate inhibitor of Enolase To be Published
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2VWE
| Crystal Structure of Vascular Endothelial Growth Factor-B in Complex with a Neutralizing Antibody Fab Fragment | Descriptor: | ANTI-VEGF-B MONOCLONAL ANTIBODY, VASCULAR ENDOTHELIAL GROWTH FACTOR B | Authors: | Leonard, P, Scotney, P.D, Jabeen, T, Iyer, S, Fabri, L.J, Nash, A.D, Acharya, K.R. | Deposit date: | 2008-06-23 | Release date: | 2008-11-04 | Last modified: | 2023-12-13 | Method: | X-RAY DIFFRACTION (3.4 Å) | Cite: | Crystal Structure of Vascular Endothelial Growth Factor-B in Complex with a Neutralising Antibody Fab Fragment. J.Mol.Biol., 384, 2008
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7QPV
| Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate | Descriptor: | 8-methyl-2-[2-(1-methyl-4-phenyl-imidazol-2-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyridine, MAGNESIUM ION, ZINC ION, ... | Authors: | Leonard, P.M, Langgard, M. | Deposit date: | 2022-01-05 | Release date: | 2023-04-19 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.3 Å) | Cite: | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate To Be Published
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7QPM
| Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate | Descriptor: | 5,7-dimethyl-2-[(1-methyl-4-phenyl-imidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyrimidine, MAGNESIUM ION, ZINC ION, ... | Authors: | Leonard, P.M, Langgard, M. | Deposit date: | 2022-01-05 | Release date: | 2023-04-19 | Last modified: | 2024-02-07 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of Lu AF11167, a Phosphodiesterase 10A inhibitor clinical candidate To Be Published
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