8DB3
 
 | | Crystal structure of KaiC with truncated C-terminal coiled-coil domain | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Circadian clock protein KaiC | | Authors: | Padua, R.A.P, Grant, T, Pitsawong, W, Hoemberger, M.S, Otten, R, Bradshaw, N, Grigorieff, N, Kern, D. | | Deposit date: | 2022-06-14 | | Release date: | 2023-03-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | From primordial clocks to circadian oscillators.
Nature, 616, 2023
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5LF5
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7TS8
 | | Structure of human neuronal nitric oxide synthase R354A/G357D mutant heme domain in complex with 4-chloro-6-((5-(2-(dimethylamino)ethyl)-2,3-difluorophenyl)ethynyl)pyridin-2-amine | | Descriptor: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(dimethylamino)propyl]-4-methylpyridin-2-amine, GLYCEROL, ... | | Authors: | Li, H, Poulos, T.L. | | Deposit date: | 2022-01-31 | | Release date: | 2022-07-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 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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7TSO
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3,3-difluoroazetidin-1-yl)propyl)-4-methylpyridin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(3,3-difluoroazetidin-1-yl)propyl]-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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7TSF
 | | Structure of rat neuronal 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: | 5,6,7,8-TETRAHYDROBIOPTERIN, 6-[3-(4,4-difluoropiperidin-1-yl)prop-1-yn-1-yl]-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 (1.776 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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6WRV
 | | Crystal structure of computationally designed protein 3DS18 in complex with the human Transferrin receptor ectodomain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Computationally designed protein 3DS18, ... | | Authors: | Abraham, J, Baker, D, Sahtoe, D.D, Coscia, A, Clark, L, Olal, D. | | Deposit date: | 2020-04-30 | | Release date: | 2021-04-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | Transferrin receptor targeting by de novo sheet extension.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7TSI
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 4-methyl-6-(3-((methylamino)methyl)phenyl)pyridin-2-amine | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 4-methyl-6-{3-[(methylamino)methyl]phenyl}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 (2.1 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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7TSN
 | | Structure of human endothelial nitric oxide synthase heme domain in complex with 6-(3-(3,3-difluoroazetidin-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-(3,3-difluoroazetidin-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 (2.08 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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6WJU
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6WK4
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5LFW
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6WRW
 | | Crystal structure of computationally designed protein 2DS25.5 in complex with the human Transferrin receptor ectodomain | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Computationally designed protein 2DS25.5, ... | | Authors: | Abraham, J, Coscia, A, Olal, D, Sahtoe, D.D, Baker, D, Clark, L. | | Deposit date: | 2020-04-30 | | Release date: | 2021-04-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.84 Å) | | Cite: | Transferrin receptor targeting by de novo sheet extension.
Proc.Natl.Acad.Sci.USA, 118, 2021
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8DJC
 | | CRYSTAL STRUCTURE OF GLYCOGEN SYNTHASE KINASE 3 BETA COMPLEXED WITH (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl] pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide | | Descriptor: | (4S)-N-{4-[(2S)-2-methylmorpholin-4-yl]pyridin-3-yl}-2-phenylimidazo[1,2-b]pyridazine-8-carboxamide, Glycogen synthase kinase-3 beta | | Authors: | Lewis, H.A, Muckelbauer, J.K. | | Deposit date: | 2022-06-30 | | Release date: | 2023-03-22 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.463 Å) | | Cite: | Design, Structure-Activity Relationships, and In Vivo Evaluation of Potent and Brain-Penetrant Imidazo[1,2- b ]pyridazines as Glycogen Synthase Kinase-3 beta (GSK-3 beta ) Inhibitors.
J.Med.Chem., 66, 2023
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6OVT
 | | Crystal Structure of IlvD from Mycobacterium tuberculosis | | Descriptor: | DI(HYDROXYETHYL)ETHER, Dihydroxy-acid dehydratase, FE2/S2 (INORGANIC) CLUSTER, ... | | Authors: | Almo, S.C, Grove, T.L, Bonanno, J.B, Baker, E.N, Bashiri, G. | | Deposit date: | 2019-05-08 | | Release date: | 2019-08-07 | | Last modified: | 2019-12-18 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | The active site of theMycobacterium tuberculosisbranched-chain amino acid biosynthesis enzyme dihydroxyacid dehydratase contains a 2Fe-2S cluster.
J.Biol.Chem., 294, 2019
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6WKM
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8CXJ
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8CXR
 | | Crystal structure of MraY bound to a sphaerimicin analogue | | Descriptor: | (1S,4R,5S,6R,7S,9S,10S,11S,13S,14R)-9-[(2S,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]-14-(hexadecanoyloxy)-5,6,13-trihydroxy-8,16-dioxa-2,11-diazatricyclo[9.3.1.1~4,7~]hexadecane-10-carboxylic acid, MraYAA nanobody, Phospho-N-acetylmuramoyl-pentapeptide-transferase | | Authors: | Mashalidis, E.H, Lee, S.Y. | | Deposit date: | 2022-05-22 | | Release date: | 2023-03-29 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.65 Å) | | Cite: | Synthesis of macrocyclic nucleoside antibacterials and their interactions with MraY.
Nat Commun, 13, 2022
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5M0W
 | | N-terminal domain of mouse Shisa 3 | | Descriptor: | 1,2-ETHANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Lohkamp, B, Ojala, J.R.M. | | Deposit date: | 2016-10-06 | | Release date: | 2017-04-05 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Ab initio solution of macromolecular crystal structures without direct methods.
Proc. Natl. Acad. Sci. U.S.A., 114, 2017
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6OM5
 | | Structure of a haemophore from Haemophilus haemolyticus | | Descriptor: | CHLORIDE ION, GLYCEROL, PROTOPORPHYRIN IX CONTAINING FE, ... | | Authors: | Torrado, M, Walshe, J.L, Mackay, J.P, Guss, J.M, Gell, D.A. | | Deposit date: | 2019-04-18 | | Release date: | 2019-12-04 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A heme-binding protein produced by Haemophilus haemolyticus inhibits non-typeable Haemophilus influenzae.
Mol.Microbiol., 113, 2020
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8DIP
 | | The crystal structure of I38T mutant PA endonuclease (2009/H1N1/CALIFORNIA) in complex with compound SJ001023030 | | Descriptor: | (2P)-5-hydroxy-N-[2-(2-methoxypyridin-4-yl)ethyl]-6-oxo-2-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-4-carboxamide, Hexa Vinylpyrrolidone K15, MANGANESE (II) ION, ... | | Authors: | Cuypers, M.G, Slavish, J.P, Rankovic, Z, White, S.W. | | Deposit date: | 2022-06-29 | | Release date: | 2023-03-29 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential.
Eur.J.Med.Chem., 247, 2023
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6WEO
 | | IL-22 Signaling Complex with IL-22R1 and IL-10Rbeta | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Saxton, R.A, Jude, K.M, Henneberg, L.T, Garcia, K.C. | | Deposit date: | 2020-04-02 | | Release date: | 2021-04-28 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | The tissue protective functions of interleukin-22 can be decoupled from pro-inflammatory actions through structure-based design.
Immunity, 54, 2021
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5M0Y
 | | Crystal Structure of the CohScaA-XDocCipB type II complex from Clostridium thermocellum at 1.5Angstrom resolution | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, Cellulosome anchoring protein cohesin region, ... | | Authors: | Pinheiro, B.A, Bras, J.L, Carvalho, A.L, Fontes, C.M.G.A. | | Deposit date: | 2016-10-06 | | Release date: | 2017-09-06 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.5 Å) | | Cite: | Diverse specificity of cellulosome attachment to the bacterial cell surface.
Sci Rep, 6, 2016
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8DBA
 | | Crystal structure of dodecameric KaiC | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Circadian clock protein KaiC, MAGNESIUM ION | | Authors: | Padua, R.A.P, Grant, T, Pitsawong, W, Hoemberger, M.S, Otten, R, Bradshaw, N, Grigorieff, N, Kern, D. | | Deposit date: | 2022-06-14 | | Release date: | 2023-03-22 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | From primordial clocks to circadian oscillators.
Nature, 616, 2023
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6WKB
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8DCN
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