7TD4
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![BU of 7td4 by Molmil](/molmil-images/mine/7td4) | Sphingosine-1-phosphate receptor 1-Gi complex bound to Siponimod | Descriptor: | 1-[[4-[(~{E})-~{N}-[[4-cyclohexyl-3-(trifluoromethyl)phenyl]methoxy]-~{C}-methyl-carbonimidoyl]-2-ethyl-phenyl]methyl]azetidine-3-carboxylic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, ... | Authors: | Liu, S, Paknejad, N, Zhu, L, Kihara, Y, Ray, D, Chun, J, Liu, W, Hite, R.K, Huang, X.Y. | Deposit date: | 2021-12-30 | Release date: | 2022-02-09 | Last modified: | 2022-02-23 | Method: | ELECTRON MICROSCOPY (2.6 Å) | Cite: | Differential activation mechanisms of lipid GPCRs by lysophosphatidic acid and sphingosine 1-phosphate. Nat Commun, 13, 2022
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8HEF
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![BU of 8hef by Molmil](/molmil-images/mine/8hef) | The Crystal structure of deuterated S-217622 (Ensitrelvir) bound to the main protease (3CLpro/Mpro) of SARS-CoV-2 | Descriptor: | 3C-like proteinase, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione, GLYCEROL | Authors: | Yan, M, Zhang, H. | Deposit date: | 2022-11-08 | Release date: | 2023-04-19 | Last modified: | 2023-08-30 | Method: | X-RAY DIFFRACTION (1.51 Å) | Cite: | Synthesis of deuterated S-217622 (Ensitrelvir) with antiviral activity against coronaviruses including SARS-CoV-2. Antiviral Res., 213, 2023
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7TAP
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![BU of 7tap by Molmil](/molmil-images/mine/7tap) | Cryo-EM structure of archazolid A bound to yeast VO V-ATPase | Descriptor: | Archazolid A, V-type proton ATPase subunit a, vacuolar isoform, ... | Authors: | Keon, K.A, Rubinstein, J.L, Benlekbir, S, Kirsch, S.H, Muller, R. | Deposit date: | 2021-12-21 | Release date: | 2022-02-23 | Last modified: | 2022-03-30 | Method: | ELECTRON MICROSCOPY (2.8 Å) | Cite: | Cryo-EM of the Yeast V O Complex Reveals Distinct Binding Sites for Macrolide V-ATPase Inhibitors. Acs Chem.Biol., 17, 2022
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5H0B
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![BU of 5h0b by Molmil](/molmil-images/mine/5h0b) | Crystal structure of HCK complexed with a pyrrolo-pyrimidine inhibitor (S)-2-(((1r,4S)-4-(4-amino-5-(4-phenoxyphenyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl)amino)-4-methylpentanoic acid | Descriptor: | (2~{S})-2-[[4-[4-azanyl-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexyl]azaniumyl]-4-methyl-pentanoate, Tyrosine-protein kinase HCK | Authors: | Tomabechi, Y, Kukimoto-Niino, M, Shirouzu, M. | Deposit date: | 2016-10-04 | Release date: | 2017-10-11 | Last modified: | 2023-11-15 | Method: | X-RAY DIFFRACTION (1.651 Å) | Cite: | Activity cliff for 7-substituted pyrrolo-pyrimidine inhibitors of HCK explained in terms of predicted basicity of the amine nitrogen. Bioorg. Med. Chem., 25, 2017
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6W49
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![BU of 6w49 by Molmil](/molmil-images/mine/6w49) | Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC010) | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, CITRIC ACID, Malic enzyme, ... | Authors: | Mercaldi, G.F, Fagundes, M, Faria, J.N, Cordeiro, A.T. | Deposit date: | 2020-03-10 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Trypanosoma cruzi Malic Enzyme Is the Target for Sulfonamide Hits from the GSK Chagas Box. Acs Infect Dis., 7, 2021
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8HEC
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![BU of 8hec by Molmil](/molmil-images/mine/8hec) | SARS-CoV-2 Spike trimer in complex with RmAb 9H1 Fab in the class 2 conformation | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | Authors: | Guo, H, Gao, Y, Lu, Y, Yang, H, Ji, X. | Deposit date: | 2022-11-08 | Release date: | 2023-04-26 | Method: | ELECTRON MICROSCOPY (3.5 Å) | Cite: | Mechanism of an RBM-targeted rabbit monoclonal antibody 9H1 neutralizing SARS-CoV-2. Biochem.Biophys.Res.Commun., 660, 2023
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7TAO
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![BU of 7tao by Molmil](/molmil-images/mine/7tao) | Cryo-EM structure of bafilomycin A1 bound to yeast VO V-ATPase | Descriptor: | (5R)-2,4-dideoxy-1-C-{(2S,3R,4S)-3-hydroxy-4-[(2R,3S,4E,6E,9R,10S,11R,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl}-4-methyl-5-propan-2-yl-alpha-D-threo-pentopyranose, V-type proton ATPase subunit a, vacuolar isoform, ... | Authors: | Keon, K.A, Rubinstein, J.L, Benlekbir, S, Kirsch, S.H, Muller, R. | Deposit date: | 2021-12-21 | Release date: | 2022-02-23 | Last modified: | 2022-03-30 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Cryo-EM of the Yeast V O Complex Reveals Distinct Binding Sites for Macrolide V-ATPase Inhibitors. Acs Chem.Biol., 17, 2022
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6W57
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![BU of 6w57 by Molmil](/molmil-images/mine/6w57) | Trypanosoma cruzi Malic Enzyme in complex with inhibitor (MEC069) | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, Malic enzyme, ~{N}-[5-[[4-[bis(fluoranyl)methoxy]phenyl]sulfamoyl]-2-chloranyl-phenyl]-3,5-bis(fluoranyl)benzamide | Authors: | Mercaldi, G.F, Fagundes, M, Faria, J.N, Cordeiro, A.T. | Deposit date: | 2020-03-12 | Release date: | 2021-04-07 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.78 Å) | Cite: | Trypanosoma cruzi Malic Enzyme Is the Target for Sulfonamide Hits from the GSK Chagas Box. Acs Infect Dis., 7, 2021
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8HED
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![BU of 8hed by Molmil](/molmil-images/mine/8hed) | Local refinement of the SARS-CoV-2 Spike trimer in complex with RmAb 9H1 Fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike protein S1, ... | Authors: | Guo, H, Gao, Y, Lu, Y, Yang, H, Ji, X. | Deposit date: | 2022-11-08 | Release date: | 2023-04-26 | Method: | ELECTRON MICROSCOPY (3.59 Å) | Cite: | Mechanism of an RBM-targeted rabbit monoclonal antibody 9H1 neutralizing SARS-CoV-2. Biochem.Biophys.Res.Commun., 660, 2023
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7TSE
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![BU of 7tse by Molmil](/molmil-images/mine/7tse) | Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)propyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-01-31 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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5GMJ
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![BU of 5gmj by Molmil](/molmil-images/mine/5gmj) | Crystal Structure of GRASP55 GRASP domain in complex with JAM-B C-terminus | Descriptor: | Golgi reassembly-stacking protein 2, Junctional adhesion molecule B | Authors: | Shi, N, Shi, X, Morelli, X, Betzi, S, Huang, X. | Deposit date: | 2016-07-14 | Release date: | 2017-05-24 | Last modified: | 2023-11-08 | Method: | X-RAY DIFFRACTION (2.986 Å) | Cite: | Genetic, structural, and chemical insights into the dual function of GRASP55 in germ cell Golgi remodeling and JAM-C polarized localization during spermatogenesis PLoS Genet., 13, 2017
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5SXF
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![BU of 5sxf by Molmil](/molmil-images/mine/5sxf) | Crystal Structure of PI3Kalpha in complex with fragment 9 | Descriptor: | HYDROXYPHENYL PROPIONIC ACID, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.46 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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7TSK
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![BU of 7tsk by Molmil](/molmil-images/mine/7tsk) | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(methylamino)prop-1-yn-1-yl)pyridin-2-amine | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-methyl-6-[3-(methylamino)prop-1-yn-1-yl]pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-01-31 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.049 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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4JWI
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![BU of 4jwi by Molmil](/molmil-images/mine/4jwi) | |
8HEB
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![BU of 8heb by Molmil](/molmil-images/mine/8heb) | SARS-CoV-2 Spike trimer in complex with RmAb 9H1 Fab in the class 1 conformation | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Spike glycoprotein, ... | Authors: | Guo, H, Gao, Y, Lu, Y, Yang, H, Ji, X. | Deposit date: | 2022-11-08 | Release date: | 2023-04-26 | Method: | ELECTRON MICROSCOPY (3.53 Å) | Cite: | Mechanism of an RBM-targeted rabbit monoclonal antibody 9H1 neutralizing SARS-CoV-2. Biochem.Biophys.Res.Commun., 660, 2023
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5SXK
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![BU of 5sxk by Molmil](/molmil-images/mine/5sxk) | Crystal Structure of PI3Kalpha in complex with fragment 18 | Descriptor: | 2-methylbenzene-1,3-diamine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | Authors: | Gabelli, S.B, Vogelstein, B, Miller, M.S, Amzel, L.M. | Deposit date: | 2016-08-09 | Release date: | 2017-02-15 | Last modified: | 2023-10-04 | Method: | X-RAY DIFFRACTION (3.55 Å) | Cite: | Identification of allosteric binding sites for PI3K alpha oncogenic mutant specific inhibitor design. Bioorg. Med. Chem., 25, 2017
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7TSA
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![BU of 7tsa by Molmil](/molmil-images/mine/7tsa) | Structure of rat neuronal nitric oxide synthase R349A/H692F mutant heme domain in complex with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine | Descriptor: | 4-methyl-6-{3-[(methylamino)methyl]phenyl}pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-01-31 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2.03 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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7TSL
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![BU of 7tsl by Molmil](/molmil-images/mine/7tsl) | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-(4-methylpiperazin-1-yl)propyl)pyridin-2-amine | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-01-31 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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4IWD
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![BU of 4iwd by Molmil](/molmil-images/mine/4iwd) | Structure of dually phosphorylated c-MET receptor kinase in complex with an MK-8033 analog | Descriptor: | 1-{5-oxo-3-[1-(piperidin-4-yl)-1H-pyrazol-4-yl]-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl}-N-(pyridin-2-ylmethyl)methanesulfonamide, Hepatocyte growth factor receptor | Authors: | Soisson, S.M, Northrup, A, Rickert, K, Patel, S, Allison, T. | Deposit date: | 2013-01-23 | Release date: | 2013-12-11 | Last modified: | 2017-11-15 | Method: | X-RAY DIFFRACTION (1.99 Å) | Cite: | Discovery of 1-[3-(1-methyl-1H-pyrazol-4-yl)-5-oxo-5H-benzo[4,5]cyclohepta[1,2-b]pyridin-7-yl]-N-(pyridin-2-ylmethyl)methanesulfonamide (MK-8033): A Specific c-Met/Ron dual kinase inhibitor with preferential affinity for the activated state of c-Met. J.Med.Chem., 56, 2013
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7TS4
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![BU of 7ts4 by Molmil](/molmil-images/mine/7ts4) | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-methyl-6-(3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl)pyridin-2-amine | Descriptor: | 4-methyl-6-[3-(4-methylpiperazin-1-yl)prop-1-yn-1-yl]pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-01-31 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.85 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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7TS7
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![BU of 7ts7 by Molmil](/molmil-images/mine/7ts7) | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-methyl-6-(3-(methylamino)propyl)pyridin-2-amine | Descriptor: | 4-methyl-6-[3-(methylamino)propyl]pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-01-31 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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7TSC
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![BU of 7tsc by Molmil](/molmil-images/mine/7tsc) | Structure of rat neuronal nitric oxide synthase R349A mutant heme domain in complex with 4-methyl-6-(3-(4-methylpiperazin-1-yl)propyl)pyridin-2-amine | Descriptor: | 4-methyl-6-[3-(4-methylpiperazin-1-yl)propyl]pyridin-2-amine, 5,6,7,8-TETRAHYDROBIOPTERIN, ACETATE ION, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-01-31 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (1.7959 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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7TSP
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![BU of 7tsp by Molmil](/molmil-images/mine/7tsp) | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl)-4-methylpyridin-2-amine | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-4-methylpyridin-2-amine, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-01-31 | Release date: | 2022-07-13 | Last modified: | 2023-10-18 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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5Z5U
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![BU of 5z5u by Molmil](/molmil-images/mine/5z5u) | The first bromodomain of BRD4 with compound BDF-2254 | Descriptor: | 2-amino-4-(1H-imidazol-1-yl)quinoline-6,8-diol, Bromodomain-containing protein 4 | Authors: | Zhang, H, Luo, C. | Deposit date: | 2018-01-20 | Release date: | 2019-01-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.631 Å) | Cite: | Development and evaluation of a novel series of Nitroxoline-derived BET inhibitors with antitumor activity in renal cell carcinoma. Oncogenesis, 7, 2018
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7TS2
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![BU of 7ts2 by Molmil](/molmil-images/mine/7ts2) | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)propyl)-4-methylpyridin-2-amine | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(3,3-difluoroazetidin-1-yl)propyl]-4-methylpyridin-2-amine, GLYCEROL, ... | Authors: | Li, H, Poulos, T.L. | Deposit date: | 2022-01-31 | Release date: | 2022-07-13 | Last modified: | 2023-10-25 | Method: | X-RAY DIFFRACTION (1.9758 Å) | Cite: | 2-Aminopyridines with a shortened amino sidechain as potent, selective, and highly permeable human neuronal nitric oxide synthase inhibitors. Bioorg.Med.Chem., 69, 2022
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