7S70
 
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI34 | | Descriptor: | (1R,2S,5S)-N-{(2S,3R)-4-(butylamino)-3-hydroxy-4-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl}-3-[N-(tert-butylcarbamoyl)-3-methyl-L-valyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Yang, K.S, Sankaran, B, Liu, W.R. | | Deposit date: | 2021-09-15 | | Release date: | 2022-07-27 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | A systematic exploration of boceprevir-based main protease inhibitors as SARS-CoV-2 antivirals.
Eur.J.Med.Chem., 240, 2022
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7S8H
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8TN8
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6DM8
 | | Understanding the Species Selectivity of Myeloid cell leukemia-1 (Mcl-1) inhibitors | | Descriptor: | 4-{8-chloro-11-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-oxo-7-(1,3,5-trimethyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-[1,4]diazepino[1,2-a]indol-2(3H)-yl}-1-methyl-1H-indole-6-carboxylic acid, Induced myeloid leukemia cell differentiation protein Mcl-1 homolog - MBP chimera, alpha-D-glucopyranose-(1-4)-alpha-D-glucopyranose | | Authors: | Zhao, B. | | Deposit date: | 2018-06-04 | | Release date: | 2018-08-01 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Understanding the Species Selectivity of Myeloid Cell Leukemia-1 (Mcl-1) Inhibitors.
Biochemistry, 57, 2018
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5TMC
 | | Re-refinement of Thermus thermopiles DNA-directed RNA polymerase structure | | Descriptor: | DNA-directed RNA polymerase subunit alpha, DNA-directed RNA polymerase subunit beta, DNA-directed RNA polymerase subunit beta', ... | | Authors: | Wang, J. | | Deposit date: | 2016-10-12 | | Release date: | 2016-11-23 | | Last modified: | 2019-02-20 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | On the validation of crystallographic symmetry and the quality of structures.
Protein Sci., 24, 2015
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8CC7
 | | Mouse serotonin 5-HT3A receptor in complex with PZ-1939 | | Descriptor: | 1-(3-chlorophenyl)sulfonyl-4-piperazin-1-yl-pyrrolo[3,2-c]quinoline, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Lopez-Sanchez, U, Nury, H. | | Deposit date: | 2023-01-26 | | Release date: | 2023-10-11 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3 Å) | | Cite: | Superiority of the Triple-Acting 5-HT 6 R/5-HT 3 R Antagonist and MAO-B Reversible Inhibitor PZ-1922 over 5-HT 6 R Antagonist Intepirdine in Alleviation of Cognitive Deficits in Rats.
J.Med.Chem., 66, 2023
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8CC6
 | | Mouse serotonin 5-HT3A receptor in complex with PZ-1922 | | Descriptor: | 1-[(3-chlorophenyl)methyl]-4-piperazin-1-yl-pyrrolo[3,2-c]quinoline, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Lopez-Sanchez, U, Nury, H. | | Deposit date: | 2023-01-26 | | Release date: | 2023-10-11 | | Last modified: | 2023-11-22 | | Method: | ELECTRON MICROSCOPY (3.2 Å) | | Cite: | Superiority of the Triple-Acting 5-HT 6 R/5-HT 3 R Antagonist and MAO-B Reversible Inhibitor PZ-1922 over 5-HT 6 R Antagonist Intepirdine in Alleviation of Cognitive Deficits in Rats.
J.Med.Chem., 66, 2023
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1BG9
 | | BARLEY ALPHA-AMYLASE WITH SUBSTRATE ANALOGUE ACARBOSE | | Descriptor: | 1,4-ALPHA-D-GLUCAN GLUCANOHYDROLASE, 4,6-dideoxy-4-{[(1S,4S,5S,6S)-4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl]amino}-beta-D-glucopyranose, 4,6-dideoxy-4-{[(1S,5R,6S)-3-formyl-5,6-dihydroxy-4-oxocyclohex-2-en-1-yl]amino}-alpha-D-xylo-hex-5-enopyranose-(1-4)-beta-D-glucopyranose, ... | | Authors: | Kadziola, A, Haser, R. | | Deposit date: | 1998-06-05 | | Release date: | 1999-06-15 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Molecular structure of a barley alpha-amylase-inhibitor complex: implications for starch binding and catalysis.
J.Mol.Biol., 278, 1998
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2UUJ
 | | Thrombin-hirugen-gw473178 ternary complex at 1.32A resolution | | Descriptor: | CALCIUM ION, HIRUDIN I, HUMAN ALPHA THROMBIN, ... | | Authors: | Ahmed, H.U, Blakeley, M.P, Cianci, M, Cruickshank, D.W.J, Hubbard, J.A, Helliwell, J.R. | | Deposit date: | 2007-03-03 | | Release date: | 2007-09-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.32 Å) | | Cite: | The Determination of Protonation States in Proteins.
Acta Crystallogr.,Sect.D, 63, 2007
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2UUK
 | | Thrombin-hirugen-gw420128 ternary complex at 1.39A resolution | | Descriptor: | CALCIUM ION, HIRUDIN I, HUMAN ALPHA THROMBIN, ... | | Authors: | Ahmed, H.U, Blakeley, M.P, Cianci, M, Cruickshank, D.W.J, Hubbard, J.A, Helliwell, J.R. | | Deposit date: | 2007-03-03 | | Release date: | 2007-09-04 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | The Determination of Protonation States in Proteins.
Acta Crystallogr.,Sect.D, 63, 2007
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2YZ4
 | | The neutron structure of concanavalin A at 2.2 Angstroms | | Descriptor: | CALCIUM ION, Concanavalin A, MANGANESE (II) ION | | Authors: | Ahmed, H.U, Blakeley, M.P, Cianci, M, Hubbard, J.A, Helliwell, J.R. | | Deposit date: | 2007-05-02 | | Release date: | 2008-02-05 | | Last modified: | 2023-10-25 | | Method: | NEUTRON DIFFRACTION (2.2 Å) | | Cite: | The determination of protonation states in proteins.
Acta Crystallogr.,Sect.D, 63, 2007
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6W03
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6VZI
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7ZMJ
 | | SFX structure of dye-type peroxidase DtpB R243A variant in the ferric state | | Descriptor: | MAGNESIUM ION, PROTOPORPHYRIN IX CONTAINING FE, Putative dye-decolorizing peroxidase (DyP), ... | | Authors: | Lucic, M, Worrall, J.A.R, Hough, M.A, Shilova, A, Axford, D.A, Owen, R.L, Tosha, T, Sugimoto, H, Owada, S. | | Deposit date: | 2022-04-19 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Serial Femtosecond Crystallography Reveals the Role of Water in the One- or Two-Electron Redox Chemistry of Compound I in the Catalytic Cycle of the B-Type Dye-Decolorizing Peroxidase DtpB.
Acs Catalysis, 12, 2022
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4XY2
 | | Crystal structure of PDE10A in complex with ASP9436 | | Descriptor: | 1-methyl-5-(1-methyl-3-{[4-(1-methyl-1H-benzimidazol-4-yl)phenoxy]methyl}-1H-pyrazol-4-yl)pyridin-2(1H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Amano, Y, Honbou, K. | | Deposit date: | 2015-02-02 | | Release date: | 2015-06-17 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.03 Å) | | Cite: | Addressing phototoxicity observed in a novel series of biaryl derivatives: Discovery of potent, selective and orally active phosphodiesterase 10A inhibitor ASP9436
Bioorg.Med.Chem., 23, 2015
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1N0X
 | | Crystal Structure of a Broadly Neutralizing Anti-HIV-1 Antibody in Complex with a Peptide Mimotope | | Descriptor: | 3-CYCLOHEXYL-1-PROPYLSULFONIC ACID, B2.1 peptide, GLYCEROL, ... | | Authors: | Saphire, E.O, Montero, M, Menendez, A, Irving, M.B, Zwick, M.B, Parren, P.W.H.I, Burton, D.R, Scott, J.K, Wilson, I.A. | | Deposit date: | 2002-10-15 | | Release date: | 2004-04-13 | | Last modified: | 2017-06-21 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Crystal Structure of a Broadly Neutralizing Anti-HIV-1 Antibody in Complex with a Peptide Mimotope
To be Published
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8PQ4
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7QZH
 | | SFX structure of dye-type peroxidase DtpB D152A variant in the ferric state | | Descriptor: | Dyp-type peroxidase family, MAGNESIUM ION, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Lucic, M, Worrall, J.A.R, Hough, M.A, Shilova, A, Axford, D.A, Owen, R.L, Tosha, T, Sugimoto, H, Owada, S. | | Deposit date: | 2022-01-31 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.92 Å) | | Cite: | Serial Femtosecond Crystallography Reveals the Role of Water in the One- or Two-Electron Redox Chemistry of Compound I in the Catalytic Cycle of the B-Type Dye-Decolorizing Peroxidase DtpB.
Acs Catalysis, 12, 2022
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7QZE
 | | SFX structure of dye-type peroxidase DtpB D152A variant in the ferryl state | | Descriptor: | Dyp-type peroxidase family, MAGNESIUM ION, OXYGEN ATOM, ... | | Authors: | Lucic, M, Worrall, J.A.R, Hough, M.A, Shilova, A, Axford, D.A, Owen, R.L, Tosha, T, Sugimoto, H, Owada, S. | | Deposit date: | 2022-01-31 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Serial Femtosecond Crystallography Reveals the Role of Water in the One- or Two-Electron Redox Chemistry of Compound I in the Catalytic Cycle of the B-Type Dye-Decolorizing Peroxidase DtpB.
Acs Catalysis, 12, 2022
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7QZG
 | | SFX structure of dye-type peroxidase DtpB N245A variant in the ferric state | | Descriptor: | Dyp-type peroxidase family, MAGNESIUM ION, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Lucic, M, Worrall, J.A.R, Hough, M.A, Shilova, A, Axford, D.A, Owen, R.L, Tosha, T, Sugimoto, H, Owada, S. | | Deposit date: | 2022-01-31 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Serial Femtosecond Crystallography Reveals the Role of Water in the One- or Two-Electron Redox Chemistry of Compound I in the Catalytic Cycle of the B-Type Dye-Decolorizing Peroxidase DtpB.
Acs Catalysis, 12, 2022
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7QZF
 | | SFX structure of dye-type peroxidase DtpB D152A/N245A variant in the ferric state | | Descriptor: | Dyp-type peroxidase family, MAGNESIUM ION, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Lucic, M, Worrall, J.A.R, Hough, M.A, Shilova, A, Owen, R.L, Axford, D, Tosha, T, Sugimoto, H, Owada, S. | | Deposit date: | 2022-01-31 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Serial Femtosecond Crystallography Reveals the Role of Water in the One- or Two-Electron Redox Chemistry of Compound I in the Catalytic Cycle of the B-Type Dye-Decolorizing Peroxidase DtpB.
Acs Catalysis, 12, 2022
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4ZV6
 | | Crystal structure of the artificial alpharep-7 octarellinV.1 complex | | Descriptor: | AlphaRep-7, Octarellin V.1 | | Authors: | Figueroa, M, Sleutel, M, Urvoas, A, Valerio-Lepiniec, M, Minard, P, Martial, J.A, van de Weerdt, C. | | Deposit date: | 2015-05-18 | | Release date: | 2016-05-25 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | The unexpected structure of the designed protein Octarellin V.1 forms a challenge for protein structure prediction tools.
J.Struct.Biol., 195, 2016
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3MBZ
 | | OXA-24 beta-lactamase complex soaked with 10mM SA4-17 inhibitor for 15min | | Descriptor: | (2S,3R)-2-[(7-aminocarbonyl-2-methanoyl-indolizin-3-yl)amino]-4-aminocarbonyloxy-3-methyl-3-sulfino-butanoic acid, Betalactamase OXA24, SULFATE ION | | Authors: | Sampson, J, van den Akker, F. | | Deposit date: | 2010-03-26 | | Release date: | 2011-03-16 | | Last modified: | 2011-07-13 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Design, synthesis, and crystal structures of 6-alkylidene-2'-substituted penicillanic acid sulfones as potent inhibitors of Acinetobacter baumannii OXA-24 carbapenemase
J.Am.Chem.Soc., 132, 2010
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3MOY
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4KAM
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