6OFD
 
 | | The crystal structure of octadecyloxy(naphthalen-1-yl)methylphosphonic acid in complex with red kidney bean purple acid phosphatase | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Feder, D, Schenk, G, Guddat, L.W, Hussein, W.M, McGeary, R.P, Kan, M.W. | | Deposit date: | 2019-03-29 | | Release date: | 2019-09-04 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Synthesis, evaluation and structural investigations of potent purple acid phosphatase inhibitors as drug leads for osteoporosis.
Eur.J.Med.Chem., 182, 2019
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8F2C
 | | SARS-CoV-2 Main Protease (Mpro) in Complex with ML3006a | | Descriptor: | (1R,2S,5S)-N-[(2S,3R)-4-(azetidin-1-yl)-3-hydroxy-4-oxo-1-(2-oxopyrrolidin-1-yl)butan-2-yl]-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, CHLORIDE ION | | Authors: | Westberg, M, Fernandez, D, Lin, M.Z. | | Deposit date: | 2022-11-07 | | Release date: | 2023-10-11 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | An orally bioavailable SARS-CoV-2 main protease inhibitor exhibits improved affinity and reduced sensitivity to mutations.
Sci Transl Med, 16, 2024
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2KXV
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6GJG
 | | Plasmodium falciparum dihydroorotate dehydrogenase DHODH in complex with 3,6-dimethyl-N-(4-(trifluoromethyl)phenyl)-(1,2)oxazolo(5,4-d)pyrimidin-4-amine | | Descriptor: | 3,6-dimethyl-~{N}-[4-(trifluoromethyl)phenyl]-[1,2]oxazolo[5,4-d]pyrimidin-4-amine, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | Authors: | Rowland, P. | | Deposit date: | 2018-05-16 | | Release date: | 2018-09-19 | | Last modified: | 2024-05-15 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Isoxazolopyrimidine-Based Inhibitors ofPlasmodium falciparumDihydroorotate Dehydrogenase with Antimalarial Activity.
ACS Omega, 3, 2018
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4TXM
 | | Crystal structure of uridine phosphorylase from Schistosoma mansoni in complex with thymine | | Descriptor: | SULFATE ION, THYMINE, Uridine phosphorylase | | Authors: | Marinho, A, Torini, J, Romanello, L, Cassago, A, DeMarco, R, Brandao-Neto, J, Pereira, H.M. | | Deposit date: | 2014-07-03 | | Release date: | 2015-10-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Analysis of two Schistosoma mansoni uridine phosphorylases isoforms suggests the emergence of a protein with a non-canonical function.
Biochimie, 125, 2016
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2KYO
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3LHJ
 | | Crystal Structure of p38a Mitogen-Activated Protein Kinase in Complex with a Pyrazolopyridinone Inhibitor. | | Descriptor: | Mitogen-activated protein kinase 14, N-cyclopropyl-3-[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-5-yl]-4-methylbenzamide | | Authors: | Mohr, C, Jordan, S. | | Deposit date: | 2010-01-22 | | Release date: | 2010-04-14 | | Last modified: | 2024-02-21 | | Method: | X-RAY DIFFRACTION (3.31 Å) | | Cite: | Discovery and evaluation of 7-alkyl-1,5-bis-aryl-pyrazolopyridinones as highly potent, selective, and orally efficacious inhibitors of p38alpha mitogen-activated protein kinase.
J.Med.Chem., 53, 2010
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8PB8
 | | PsiM in complex with SAH | | Descriptor: | CHLORIDE ION, HEXAETHYLENE GLYCOL, Psilocybin synthase, ... | | Authors: | Werten, S, Hudspeth, J, Rupp, B. | | Deposit date: | 2023-06-08 | | Release date: | 2024-04-03 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (2.531 Å) | | Cite: | Methyl transfer in psilocybin biosynthesis.
Nat Commun, 15, 2024
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8PB3
 | | PsiM in complex with SAH and norbaeocystin, monoclinic crystal form | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Norbaeocystin, ... | | Authors: | Werten, S, Hudspeth, J, Rupp, B. | | Deposit date: | 2023-06-08 | | Release date: | 2024-04-03 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Methyl transfer in psilocybin biosynthesis.
Nat Commun, 15, 2024
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3ABL
 | | Bovine heart cytochrome c oxidase at the fully oxidized state (15-s X-ray exposure dataset) | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, (1S)-2-{[(2-AMINOETHOXY)(HYDROXY)PHOSPHORYL]OXY}-1-[(STEAROYLOXY)METHYL]ETHYL (5E,8E,11E,14E)-ICOSA-5,8,11,14-TETRAENOATE, (7R,17E,20E)-4-HYDROXY-N,N,N-TRIMETHYL-9-OXO-7-[(PALMITOYLOXY)METHYL]-3,5,8-TRIOXA-4-PHOSPHAHEXACOSA-17,20-DIEN-1-AMINIUM 4-OXIDE, ... | | Authors: | Aoyama, H, Muramoto, K, Shinzawa-Itoh, K, Yamashita, E, Tsukihara, T, Ogura, T, Yoshikawa, S. | | Deposit date: | 2009-12-16 | | Release date: | 2010-01-19 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | A peroxide bridge between Fe and Cu ions in the O2 reduction site of fully oxidized cytochrome c oxidase could suppress the proton pump
Proc.Natl.Acad.Sci.USA, 106, 2009
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8F1D
 | | Voltage-gated potassium channel Kv3.1 apo | | Descriptor: | CHOLESTEROL, POTASSIUM ION, Potassium voltage-gated channel subfamily C member 1, ... | | Authors: | Chen, Y, Ishchenko, A. | | Deposit date: | 2022-11-04 | | Release date: | 2023-10-25 | | Method: | ELECTRON MICROSCOPY (2.94 Å) | | Cite: | Identification and structural and biophysical characterization of a positive modulator of human Kv3.1 channels.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8F1C
 | | Voltage-gated potassium channel Kv3.1 with novel positive modulator (9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8H-purin-8-one (compound 4) | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, (9M)-9-{5-chloro-6-[(3,3-dimethyl-2,3-dihydro-1-benzofuran-4-yl)oxy]-4-methylpyridin-3-yl}-2-methyl-7,9-dihydro-8H-purin-8-one, POTASSIUM ION, ... | | Authors: | Chen, Y, Ishchenko, A. | | Deposit date: | 2022-11-04 | | Release date: | 2023-10-25 | | Method: | ELECTRON MICROSCOPY (2.92 Å) | | Cite: | Identification and structural and biophysical characterization of a positive modulator of human Kv3.1 channels.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8PB5
 | | PsiM in complex with sinefungin and norbaeocystin | | Descriptor: | CHLORIDE ION, Norbaeocystin, Psilocybin synthase, ... | | Authors: | Werten, S, Hudspeth, J, Rupp, B. | | Deposit date: | 2023-06-08 | | Release date: | 2024-04-03 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (0.89 Å) | | Cite: | Methyl transfer in psilocybin biosynthesis.
Nat Commun, 15, 2024
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8PB7
 | | PsiM in complex with sinefungin and baeocystin | | Descriptor: | Baeocystin, CHLORIDE ION, Psilocybin synthase, ... | | Authors: | Werten, S, Hudspeth, J, Rupp, B. | | Deposit date: | 2023-06-08 | | Release date: | 2024-04-03 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (0.92 Å) | | Cite: | Methyl transfer in psilocybin biosynthesis.
Nat Commun, 15, 2024
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8PB6
 | | PsiM in complex with SAH and baeocystin | | Descriptor: | Baeocystin, CHLORIDE ION, Psilocybin synthase, ... | | Authors: | Werten, S, Hudspeth, J, Rupp, B. | | Deposit date: | 2023-06-08 | | Release date: | 2024-04-03 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (0.93 Å) | | Cite: | Methyl transfer in psilocybin biosynthesis.
Nat Commun, 15, 2024
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2KO2
 | | NOGO66 | | Descriptor: | Reticulon-4 | | Authors: | Cocco, M.J, Schulz, J, Vasudevan, S.V. | | Deposit date: | 2009-09-08 | | Release date: | 2010-04-21 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Protein folding at the membrane interface, the structure of Nogo-66 requires interactions with a phosphocholine surface.
Proc.Natl.Acad.Sci.USA, 107, 2010
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4TNU
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6H15
 | | Structure of LRP6 P3E3P4E4 in complex with VHH L-P2-B10 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, CHLORIDE ION, ... | | Authors: | Gros, P, van Scherpenzeel, R.C. | | Deposit date: | 2018-07-11 | | Release date: | 2019-01-30 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Anti-LRP5/6 VHHs promote differentiation of Wnt-hypersensitive intestinal stem cells.
Nat Commun, 10, 2019
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4S10
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8OZZ
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8P8E
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6G0P
 | | Crystal Structure of the first bromodomain of human BRD4 in complex with an acetylated E2F1 peptide (K117ac/K120ac) | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, Transcription factor E2F1 | | Authors: | Filippakopoulos, P, Picaud, S, Krojer, T, Sorrell, F, Pike, A.C.W, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C. | | Deposit date: | 2018-03-19 | | Release date: | 2018-11-28 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.3 Å) | | Cite: | Interactome Rewiring Following Pharmacological Targeting of BET Bromodomains.
Mol. Cell, 73, 2019
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4TLS
 | | Crystal Structure of Human Transthyretin Glu92Pro Mutant | | Descriptor: | GLYCEROL, PHOSPHATE ION, SODIUM ION, ... | | Authors: | Saelices, L, Cascio, D, Sawaya, M, Eisenberg, D.S. | | Deposit date: | 2014-05-30 | | Release date: | 2015-10-21 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Uncovering the Mechanism of Aggregation of Human Transthyretin.
J.Biol.Chem., 290, 2015
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1YGK
 | | Crystal Structure of Pyridoxal Kinase in Complex with Roscovitine and Derivatives | | Descriptor: | Pyridoxal kinase, R-ROSCOVITINE | | Authors: | Tang, L, Li, M.-H, Cao, P, Wang, F, Chang, W.-R, Bach, S, Reinhardt, J, Ferandin, Y, Koken, M, Galons, H, Wan, Y, Gray, N, Meijer, L, Jiang, T, Liang, D.-C. | | Deposit date: | 2005-01-05 | | Release date: | 2005-07-05 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Crystal structure of pyridoxal kinase in complex with roscovitine and derivatives
J.Biol.Chem., 280, 2005
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2KXT
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