9FWX
 
 | | Crystal structure of BRD4 BD1 with MEN1404BS. | | Descriptor: | 3-methyl-~{N}-(2-phenylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine, Bromodomain-containing protein 4 | | Authors: | Bader, G, Kessler, D. | | Deposit date: | 2024-07-01 | | Release date: | 2024-08-07 | | Last modified: | 2024-08-21 | | Method: | X-RAY DIFFRACTION (1.25 Å) | | Cite: | Probing Protein-Ligand Methyl-pi Interaction Geometries through Chemical Shift Measurements of Selectively Labeled Methyl Groups.
J.Med.Chem., 67, 2024
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9FWG
 | | LSD1/CoREST bound to bomedemstat | | Descriptor: | Bomedemstat FAD adduct, Lysine-specific histone demethylase 1A, REST corepressor 1 | | Authors: | Speranzini, V, Mattevi, A. | | Deposit date: | 2024-06-30 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Characterization of structural, biochemical, pharmacokinetic, and pharmacodynamic properties of the LSD1 inhibitor bomedemstat in preclinical models.
Prostate, 84, 2024
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9FWC
 | | Coxsackievirus B3 3C protease in C121 spacegroup | | Descriptor: | Genome polyprotein | | Authors: | Fairhead, M, Lithgo, R.M, MacLean, E.M, Bowesman-Jones, H, Aschenbrenner, J.C, Balcomb, B.H, Capkin, E, Chandran, A.V, Godoy, A.S, Marples, P.G, Fearon, D, von Delft, F, Koekemoer, L. | | Deposit date: | 2024-06-28 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.34 Å) | | Cite: | Coxsackievirus B3 3C protease in C121 spacegroup
To Be Published
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9FW2
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9FVT
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9FVO
 | | The HIV protease inhibitor amprenavir binding to the active site of Cryphonectria parasitica endothiapepsin | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, Endothiapepsin, ... | | Authors: | Falke, S, Senst, J.M, Guenther, S, Meents, A. | | Deposit date: | 2024-06-27 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | The HIV protease inhibitor amprenavir binding to the active site of Cryphonectria parasitica endothiapepsin
To Be Published
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9FTW
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9FTJ
 | | Closed and disordered conformation of the pentameric ligand-gated ion channel, DeCLIC at pH 5 with 10mM EDTA | | Descriptor: | Neurotransmitter-gated ion-channel ligand-binding domain-containing protein | | Authors: | Rovsnik, U, Anden, O, Lycksell, M, Delarue, M, Howard, R.J, Lindahl, E. | | Deposit date: | 2024-06-24 | | Release date: | 2024-09-11 | | Method: | ELECTRON MICROSCOPY (4 Å) | | Cite: | Structural characterization of pH-modulated closed and open states
in a pentameric ligand-gated ion channel
To Be Published
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9FTI
 | | Open conformation of the pentameric ligand-gated ion channel, DeCLIC at pH 5 with 10mM EDTA | | Descriptor: | Neurotransmitter-gated ion-channel ligand-binding domain-containing protein | | Authors: | Rovsnik, U, Anden, O, Lycksell, M, Delarue, M, Howard, R.J, Lindahl, E. | | Deposit date: | 2024-06-24 | | Release date: | 2024-09-11 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structural characterization of pH-modulated closed and open states
in a pentameric ligand-gated ion channel
To Be Published
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9FTH
 | | Open conformation of the pentameric ligand-gated ion channel, DeCLIC at pH 5 with 10mM Ca2+ | | Descriptor: | Neurotransmitter-gated ion-channel ligand-binding domain-containing protein | | Authors: | Rovsnik, U, Anden, O, Lycksell, M, Delarue, M, Howard, R.J, Lindahl, E. | | Deposit date: | 2024-06-24 | | Release date: | 2024-09-11 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structural characterization of pH-modulated closed and open states
in a pentameric ligand-gated ion channel
To Be Published
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9FTG
 | | Closed conformation of the pentameric ligand-gated ion channel, DeCLIC at pH 5 with 10 mM Ca2+ | | Descriptor: | CALCIUM ION, Neurotransmitter-gated ion-channel ligand-binding domain-containing protein | | Authors: | Rovsnik, U, Anden, O, Lycksell, M, Delarue, M, Howard, R.J, Lindahl, E. | | Deposit date: | 2024-06-24 | | Release date: | 2024-09-11 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural characterization of pH-modulated closed and open states
in a pentameric ligand-gated ion channel
To Be Published
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9FT1
 | | Yeast 20S proteasome in complex with epoxyketone inhibitor 13 | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, MAGNESIUM ION, Probable proteasome subunit alpha type-7, ... | | Authors: | Maurits, E, Huber, E.M, Dekker, P.M, Wang, X, Heinemeyer, W, Florea, B.I, Groll, M, Overkleeft, H.S. | | Deposit date: | 2024-06-23 | | Release date: | 2024-07-10 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structure-based design of peptide epoxyketones selectively targeting the three human immunoproteasome active sites
to be published
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9FT0
 | | Yeast 20S proteasome in complex with epoxyketone inhibitor 42 | | Descriptor: | (2S)-N-[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]-2-(2-morpholin-4-ylethanoylamino)-4-oxidanyl-butanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Maurits, E, Huber, E.M, Dekker, P.M, Wang, X, Heinemeyer, W, Florea, B.I, Groll, M, Overkleeft, H.S. | | Deposit date: | 2024-06-23 | | Release date: | 2024-07-10 | | Last modified: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure-based design of peptide epoxyketones selectively targeting the three human immunoproteasome active sites
to be published
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9FSV
 | | Yeast 20S proteasome with human beta2i (1-53) in complex with epoxyketone inhibitor 42 | | Descriptor: | (2S)-N-[(2S)-1-[[(1S)-2-cyclohexyl-1-[(2R,3S,6R,7S)-3-methanoyl-2,6-dimethyl-6,7-bis(oxidanyl)-1,4-oxazepan-7-yl]ethyl]amino]-3-(4-methoxyphenyl)-1-oxidanylidene-propan-2-yl]-2-(2-morpholin-4-ylethanoylamino)-4-oxidanyl-butanamide, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, ... | | Authors: | Maurits, E, Huber, E.M, Dekker, P.M, Wang, X, Heinemeyer, W, Florea, B.I, Groll, M, Overkleeft, H.S. | | Deposit date: | 2024-06-22 | | Release date: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure-based design of peptide epoxyketones selectively targeting the three human immunoproteasome active sites
to be published
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9FST
 | | Yeast 20S proteasome with human beta1i (1-51) in complex with epoxyketone inhibitor LU-001i | | Descriptor: | 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CHLORIDE ION, MAGNESIUM ION, ... | | Authors: | Maurits, E, Huber, E.M, Dekker, P.M, Wang, X, Heinemeyer, W, Florea, B.I, Groll, M, Overkleeft, H.S. | | Deposit date: | 2024-06-21 | | Release date: | 2024-07-17 | | Method: | X-RAY DIFFRACTION (2.75 Å) | | Cite: | Structure-based design of peptide epoxyketones selectively targeting the three human immunoproteasome active sites
To Be Published
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9FSE
 | | Human ROR2 cysteine-rich domain (CRD) and Kringle domain | | Descriptor: | SULFATE ION, Tyrosine-protein kinase transmembrane receptor ROR2 | | Authors: | Griffiths, S.C, Tan, J, Wagner, A, Blazer, L.L, Adams, J.J, Srinivasan, S, Moghisaei, S, Sidhu, S.S, Siebold, C, Ho, H.H. | | Deposit date: | 2024-06-20 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | Structure and function of the ROR2 cysteine-rich domain in vertebrate noncanonical WNT5A signaling.
Elife, 13, 2024
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9FSB
 | | Coxsackievirus B3 3C protease in P121 spacegroup | | Descriptor: | Genome polyprotein | | Authors: | Fairhead, M, Lithgo, R.M, MacLean, E.M, Bowesman-Jones, H, Aschenbrenner, J.C, Balcomb, B.H, Capkin, E, Chandran, A.V, Godoy, A.S, Marples, P.G, Fearon, D, von Delft, F, Koekemoer, L. | | Deposit date: | 2024-06-20 | | Release date: | 2024-08-14 | | Method: | X-RAY DIFFRACTION (1.592 Å) | | Cite: | Coxsackievirus B3 3C protease in P121 spacegroup
To Be Published
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9FSA
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9FS9
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9FS7
 | | Coxsackievirus A16 3C protease in C2 2 21 spacegroup | | Descriptor: | Genome polyprotein | | Authors: | Fairhead, M, Lithgo, R, MacLean, M, Bowesman-Jones, H, Aschenbrenner, J.C, Balcomb, B.H, Capkin, E, Chandran, A.V, Godoy, A.S, Marples, P.G, Fearon, D, von Delft, F, Koekemoer, L. | | Deposit date: | 2024-06-20 | | Release date: | 2024-07-10 | | Method: | X-RAY DIFFRACTION (1.37 Å) | | Cite: | Coxsackievirus A16 3C protease in C2 2 21 spacegroup
To Be Published
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9FR2
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9FQJ
 | | E3 ligase Cbl-b in complex with a carbamate scaffold inhibitor (compound 12) | | Descriptor: | 2-cyclopropyl-6-methyl-~{N}-[3-[(6~{S})-6-methyl-2-oxidanylidene-1,3-oxazinan-6-yl]phenyl]pyrimidine-4-carboxamide, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2024-06-17 | | Release date: | 2024-07-31 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.563 Å) | | Cite: | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
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9FQI
 | | E3 ligase Cbl-b in complex with a lactam scaffold inhibitor (compound 7) | | Descriptor: | 8-[3-[(4~{R})-4-methyl-2-oxidanylidene-piperidin-4-yl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2024-06-17 | | Release date: | 2024-07-31 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.954 Å) | | Cite: | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
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9FQH
 | | E3 ligase Cbl-b in complex with a triazolone core inhibitor (compound 1) | | Descriptor: | 8-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-[[(3~{S})-3-methylpiperidin-1-yl]methyl]-5-(trifluoromethyl)-1$l^{4},7,8-triazabicyclo[4.3.0]nona-1(6),2,4-trien-9-one, E3 ubiquitin-protein ligase CBL-B, SODIUM ION, ... | | Authors: | Schimpl, M. | | Deposit date: | 2024-06-17 | | Release date: | 2024-07-31 | | Last modified: | 2024-09-04 | | Method: | X-RAY DIFFRACTION (1.786 Å) | | Cite: | Accelerated Discovery of Carbamate Cbl-b Inhibitors Using Generative AI Models and Structure-Based Drug Design.
J.Med.Chem., 67, 2024
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9FQA
 | | Crystal structure of SARS-CoV-2 main protease (MPro) in complex with the covalently bound inhibitor PSB-21101 (compound 30b in publication) | | Descriptor: | (5-chloranylpyridin-3-yl) 2-fluoranyl-4-phenylmethoxy-benzoate, BROMIDE ION, MAGNESIUM ION, ... | | Authors: | Strater, N, Claff, T, Sylvester, K, Oneto, A, Guetschow, M, Mueller, C.E. | | Deposit date: | 2024-06-14 | | Release date: | 2024-08-28 | | Method: | X-RAY DIFFRACTION (1.47 Å) | | Cite: | Nonpeptidic Irreversible Inhibitors of SARS-CoV-2 Main Protease with Potent Antiviral Activity.
J.Med.Chem., 2024
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