6END
 
 | | LTA4 hydrolase in complex with Compound15 | | Descriptor: | 4-([1,3]thiazolo[4,5-b]pyridin-2-yloxy)benzaldehyde, ACETATE ION, IMIDAZOLE, ... | | Authors: | Srinivas, H. | | Deposit date: | 2017-10-04 | | Release date: | 2017-12-13 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.24 Å) | | Cite: | Feasibility and physiological relevance of designing highly potent aminopeptidase-sparing leukotriene A4 hydrolase inhibitors.
Sci Rep, 7, 2017
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1S6I
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3P0G
 | | Structure of a nanobody-stabilized active state of the beta2 adrenoceptor | | Descriptor: | 8-[(1R)-2-{[1,1-dimethyl-2-(2-methylphenyl)ethyl]amino}-1-hydroxyethyl]-5-hydroxy-2H-1,4-benzoxazin-3(4H)-one, Beta-2 adrenergic receptor, Lysozyme, ... | | Authors: | Rasmussen, S.G.F, Choi, H.-J, Fung, J.J, Pardon, E, Casarosa, P, Chae, P.S, DeVree, B.T, Rosenbaum, D.M, Thian, F.S, Kobilka, T.S, Schnapp, A, Konetzki, I, Sunahara, R.K, Gellman, S.H, Pautsch, A, Steyaert, J, Weis, W.I, Kobilka, B.K. | | Deposit date: | 2010-09-28 | | Release date: | 2011-01-19 | | Last modified: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (3.5 Å) | | Cite: | Structure of a nanobody-stabilized active state of the b2 adrenoceptor
Nature, 469, 2011
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6RIH
 | | Crystal structure of PHGDH in complex with compound 9 | | Descriptor: | D-3-phosphoglycerate dehydrogenase, SULFATE ION, ~{N}-cyclopropyl-2-methyl-5-phenyl-pyrazole-3-carboxamide | | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | | Deposit date: | 2019-04-24 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis.
J.Med.Chem., 62, 2019
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6RJ2
 | | Crystal structure of PHGDH in complex with compound 40 | | Descriptor: | D-3-phosphoglycerate dehydrogenase, SULFATE ION, ~{N}-[(1~{R})-1-[4-(ethanoylsulfamoyl)phenyl]ethyl]-2-methyl-5-phenyl-pyrazole-3-carboxamide | | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | | Deposit date: | 2019-04-26 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis.
J.Med.Chem., 62, 2019
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6AH4
 | | Structure of human P2X3 receptor in complex with ATP and Ca2+ ion | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ADENOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Hattori, M. | | Deposit date: | 2018-08-16 | | Release date: | 2019-06-12 | | Last modified: | 2020-12-23 | | Method: | X-RAY DIFFRACTION (3.296 Å) | | Cite: | Molecular mechanisms of human P2X3 receptor channel activation and modulation by divalent cation bound ATP.
Elife, 8, 2019
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6SFR
 | | SOS1 in Complex with Inhibitor BI-68BS | | Descriptor: | 6,7-dimethoxy-~{N}-[(1~{R})-1-phenylethyl]quinazolin-4-amine, IMIDAZOLE, Son of sevenless homolog 1 | | Authors: | Kessler, D, Fischer, G, Ramharter, J. | | Deposit date: | 2019-08-02 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-01 | | Method: | X-RAY DIFFRACTION (1.917 Å) | | Cite: | BI-3406, a Potent and Selective SOS1-KRAS Interaction Inhibitor, Is Effective in KRAS-Driven Cancers through Combined MEK Inhibition.
Cancer Discov, 11, 2021
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1SBN
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6SCM
 | | SOS1 in Complex with Inhibitor BI-3406 | | Descriptor: | 1,2-ETHANEDIOL, IMIDAZOLE, Son of sevenless homolog 1, ... | | Authors: | Kessler, D, Fischer, G, Ramharter, J. | | Deposit date: | 2019-07-24 | | Release date: | 2020-08-26 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.866 Å) | | Cite: | BI-3406, a Potent and Selective SOS1-KRAS Interaction Inhibitor, Is Effective in KRAS-Driven Cancers through Combined MEK Inhibition.
Cancer Discov, 11, 2021
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3M2M
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6TJ4
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7AJP
 | | Crystal Structure of Human Adenovirus 56 Fiber Knob | | Descriptor: | 1,2-ETHANEDIOL, Fiber, GLYCEROL, ... | | Authors: | Strebl, M, Mindler, K, Stehle, T. | | Deposit date: | 2020-09-29 | | Release date: | 2021-01-13 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.382018 Å) | | Cite: | Human species D adenovirus hexon capsid protein mediates cell entry through a direct interaction with CD46.
Proc.Natl.Acad.Sci.USA, 118, 2021
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7TUM
 | | Multi-Hit SFX using MHz XFEL sources- first hit | | Descriptor: | 1,2-ETHANEDIOL, Lysozyme C, SODIUM ION | | Authors: | Darmanin, C, Holmes, S, Abbey, B. | | Deposit date: | 2022-02-03 | | Release date: | 2022-07-20 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (3.202 Å) | | Cite: | Megahertz pulse trains enable multi-hit serial femtosecond crystallography experiments at X-ray free electron lasers.
Nat Commun, 13, 2022
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6TJ6
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6TJ5
 | | T. gondii myosin A trimeric complex with ELC1 | | Descriptor: | CALCIUM ION, CHLORIDE ION, Calmodulin, ... | | Authors: | Pazicky, S, Loew, C. | | Deposit date: | 2019-11-25 | | Release date: | 2020-10-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.394 Å) | | Cite: | Structural role of essential light chains in the apicomplexan glideosome.
Commun Biol, 3, 2020
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6TJ7
 | | T. gondii myosin A trimeric complex | | Descriptor: | 1,3-PROPANDIOL, CALCIUM ION, CHLORIDE ION, ... | | Authors: | Pazicky, S, Loew, C. | | Deposit date: | 2019-11-25 | | Release date: | 2020-10-21 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Structural role of essential light chains in the apicomplexan glideosome.
Commun Biol, 3, 2020
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7UMW
 | | Crystal structure of E. Coli FabI in complex with NAD and Fabimycin ((S,E)-3-(7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl)-N-methyl-N-((3-methylbenzofuran-2-yl)methyl)acrylamide) | | Descriptor: | (2E)-3-[(7S)-7-amino-8-oxo-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]azepin-3-yl]-N-methyl-N-[(3-methyl-1-benzofuran-2-yl)methyl]prop-2-enamide, Enoyl-[acyl-carrier-protein] reductase [NADH] FabI, NICOTINAMIDE-ADENINE-DINUCLEOTIDE | | Authors: | Hajian, B. | | Deposit date: | 2022-04-08 | | Release date: | 2022-12-14 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative Infections
Acs Cent.Sci., 8, 2022
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6RJ5
 | | Crystal structure of PHGDH in complex with compound 39 | | Descriptor: | 2-methyl-~{N}-[(1~{R})-1-[4-(methylsulfonylcarbamoyl)phenyl]ethyl]-5-phenyl-pyrazole-3-carboxamide, D-3-phosphoglycerate dehydrogenase, SULFATE ION | | Authors: | Bader, G, Wolkerstorfer, B, Zoephel, A. | | Deposit date: | 2019-04-26 | | Release date: | 2019-08-07 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Intracellular Trapping of the Selective Phosphoglycerate Dehydrogenase (PHGDH) InhibitorBI-4924Disrupts Serine Biosynthesis.
J.Med.Chem., 62, 2019
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1SIB
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6E5Z
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6I4M
 | | Crystal Structure of Plasmodium berghei actin II in the Mg-ADP state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, Actin-2, CALCIUM ION, ... | | Authors: | Kumpula, E.-P, Lopez, A.J, Tajedin, L, Han, H, Kursula, I. | | Deposit date: | 2018-11-09 | | Release date: | 2019-06-26 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.873 Å) | | Cite: | Atomic view into Plasmodium actin polymerization, ATP hydrolysis, and fragmentation.
Plos Biol., 17, 2019
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6B7U
 | | Structure of hen egg-white lysozyme without high-pressure pre-treatment | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Morais, M.A.B, Nascimento, A.F.Z, Tominaga, C.Y, Cristianini, M, Tribst, A.A.L, Murakami, M.T. | | Deposit date: | 2017-10-05 | | Release date: | 2018-07-25 | | Method: | X-RAY DIFFRACTION (1.581 Å) | | Cite: | How high pressure pre-treatments affect the function and structure of hen egg-white lysozyme
Innov Food Sci Emerg Technol, 47, 2018
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8RDX
 | | PGGtase I in complex with probe BAY-6092 | | Descriptor: | (5~{R})-5-(2-methoxyphenyl)-9-[(2~{R})-3,3,3-tris(fluoranyl)-2-methoxy-2-phenyl-propanoyl]-3,9-diazaspiro[5.5]undecan-2-one, CHLORIDE ION, DIPHOSPHATE, ... | | Authors: | Steuber, H. | | Deposit date: | 2023-12-08 | | Release date: | 2024-02-14 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (3.67 Å) | | Cite: | Discovery of YAP1/TAZ pathway inhibitors through phenotypic screening with potent anti-tumor activity via blockade of Rho-GTPase signaling.
Cell Chem Biol, 2024
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6B7V
 | | Structure of hen egg-white lysozyme pre-treated with high-pressure homogenization at 120 MPa | | Descriptor: | ACETATE ION, CHLORIDE ION, GLYCEROL, ... | | Authors: | Morais, M.A.B, Nascimento, A.F.Z, Tominaga, C.Y, Cristianini, M, Tribst, A.A.L, Murakami, M.T. | | Deposit date: | 2017-10-05 | | Release date: | 2018-07-25 | | Method: | X-RAY DIFFRACTION (1.482 Å) | | Cite: | How high pressure pre-treatments affect the function and structure of hen egg-white lysozyme
Innov Food Sci Emerg Technol, 47, 2018
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3WSA
 | | The Tuberculosis Drug SQ109 Inhibits Trypanosoma cruzi Cell Proliferation and acts Synergistically with Posaconazole | | Descriptor: | N-[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]-N'-[(1R,3S,5R,7R)-tricyclo[3.3.1.1~3,7~]dec-2-yl]ethane-1,2-diamine, Squalene synthase | | Authors: | Shang, N, Li, Q, Huang, C.H, Oldfield, E, Guo, R.T. | | Deposit date: | 2014-03-05 | | Release date: | 2015-04-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | SQ109, a new drug lead for Chagas disease.
Antimicrob.Agents Chemother., 59, 2015
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