6KX9
 
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4WAF
 | | Crystal Structure of a novel tetrahydropyrazolo[1,5-a]pyrazine in an engineered PI3K alpha | | Descriptor: | N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Knapp, M.S, Elling, R.A. | | Deposit date: | 2014-08-29 | | Release date: | 2014-12-31 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Structure-Based Drug Design of Novel Potent and Selective Tetrahydropyrazolo[1,5-a]pyrazines as ATR Inhibitors.
Acs Med.Chem.Lett., 6, 2015
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5ENZ
 | | S. aureus MnaA-UDP co-structure | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, SULFATE ION, TETRAETHYLENE GLYCOL, ... | | Authors: | Fischmann, T.O. | | Deposit date: | 2015-11-09 | | Release date: | 2016-04-27 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.91 Å) | | Cite: | Chemical Genetic Analysis and Functional Characterization of Staphylococcal Wall Teichoic Acid 2-Epimerases Reveals Unconventional Antibiotic Drug Targets.
Plos Pathog., 12, 2016
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5KX9
 | | Selective Small Molecule Inhibition of the FMN Riboswitch | | Descriptor: | (6P)-2-{(3S)-1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-3-yl}-6-(thiophen-2-yl)pyrimidin-4-ol, FMN Riboswitch, MAGNESIUM ION, ... | | Authors: | Fischmann, T.O. | | Deposit date: | 2016-07-20 | | Release date: | 2016-08-24 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | Atomic resolution mechanistic studies of ribocil: A highly selective unnatural ligand mimic of the E. coli FMN riboswitch.
Rna Biol., 13, 2016
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9C5P
 | | Inhibitor bound VIM1 | | Descriptor: | (2M)-4-(piperidine-4-sulfonyl)-4'-(piperidin-4-yl)-2-(1H-tetrazol-5-yl)[1,1'-biphenyl]-3-sulfonamide, MAGNESIUM ION, Metallo-beta-lactamase type 2, ... | | Authors: | Fischmann, T.O, Scapin, G. | | Deposit date: | 2024-06-06 | | Release date: | 2024-10-16 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (1.15 Å) | | Cite: | Discovery of sulfone containing metallo-beta-lactamase inhibitors with reduced bacterial cell efflux and histamine release issues.
Bioorg.Med.Chem.Lett., 114, 2024
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4TOT
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4EI4
 | | JAK1 kinase (JH1 domain) in complex with compound 20 | | Descriptor: | (1R,3R)-3-(2-methylimidazo[4,5-d]pyrrolo[2,3-b]pyridin-1(8H)-yl)cyclohexanol, Tyrosine-protein kinase JAK1 | | Authors: | Eigenbrot, C, Steffek, M. | | Deposit date: | 2012-04-04 | | Release date: | 2012-07-04 | | Last modified: | 2023-12-06 | | Method: | X-RAY DIFFRACTION (2.22 Å) | | Cite: | Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.
J.Med.Chem., 55, 2012
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4F09
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4EHZ
 | | The Jak1 kinase domain in complex with inhibitor | | Descriptor: | 1,2-ETHANEDIOL, 2-methyl-1-(piperidin-4-yl)-1,6-dihydroimidazo[4,5-d]pyrrolo[2,3-b]pyridine, Tyrosine-protein kinase JAK1 | | Authors: | Lupardus, P.J, Steffek, M. | | Deposit date: | 2012-04-04 | | Release date: | 2012-07-04 | | Last modified: | 2013-01-23 | | Method: | X-RAY DIFFRACTION (2.174 Å) | | Cite: | Discovery and optimization of C-2 methyl imidazopyrrolopyridines as potent and orally bioavailable JAK1 inhibitors with selectivity over JAK2.
J.Med.Chem., 55, 2012
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4F08
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5C45
 | | Selective Small Molecule Inhibition of the FMN Riboswitch | | Descriptor: | (6M)-2-[(3S)-1-{[2-(methylamino)pyrimidin-5-yl]methyl}piperidin-3-yl]-6-(thiophen-2-yl)pyrimidin-4-ol, FMN Riboswitch, MAGNESIUM ION, ... | | Authors: | Fischmann, T.O. | | Deposit date: | 2015-06-17 | | Release date: | 2015-10-07 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.93 Å) | | Cite: | Selective small-molecule inhibition of an RNA structural element.
Nature, 526, 2015
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8DNY
 | | Cryo-EM structure of the human Sec61 complex inhibited by decatransin | | Descriptor: | Decatransin peptide inhibitor, Protein transport protein Sec61 subunit alpha isoform 1, Protein transport protein Sec61 subunit beta, ... | | Authors: | Park, E, Itskanov, S. | | Deposit date: | 2022-07-12 | | Release date: | 2023-05-24 | | Last modified: | 2023-11-15 | | Method: | ELECTRON MICROSCOPY (2.85 Å) | | Cite: | A common mechanism of Sec61 translocon inhibition by small molecules.
Nat.Chem.Biol., 19, 2023
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8DNZ
 | | Cryo-EM structure of the human Sec61 complex inhibited by apratoxin F | | Descriptor: | Apratoxin F peptide inhibitor, Protein transport protein Sec61 subunit alpha isoform 1, Protein transport protein Sec61 subunit beta, ... | | Authors: | Park, E, Itskanov, S. | | Deposit date: | 2022-07-12 | | Release date: | 2023-05-24 | | Last modified: | 2023-11-15 | | Method: | ELECTRON MICROSCOPY (2.57 Å) | | Cite: | A common mechanism of Sec61 translocon inhibition by small molecules.
Nat.Chem.Biol., 19, 2023
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8DO3
 | | Cryo-EM structure of the human Sec61 complex inhibited by eeyarestatin I | | Descriptor: | N'-(4-chlorophenyl)-N-[(4R)-3-(4-chlorophenyl)-5,5-dimethyl-1-(2-{(2E)-2-[(2E)-3-(5-nitrofuran-2-yl)prop-2-en-1-ylidene]hydrazinyl}-2-oxoethyl)-2-oxoimidazolidin-4-yl]-N-hydroxyurea, Protein transport protein Sec61 subunit alpha isoform 1, Protein transport protein Sec61 subunit beta, ... | | Authors: | Park, E, Itskanov, S. | | Deposit date: | 2022-07-12 | | Release date: | 2023-05-24 | | Last modified: | 2023-09-06 | | Method: | ELECTRON MICROSCOPY (3.22 Å) | | Cite: | A common mechanism of Sec61 translocon inhibition by small molecules.
Nat.Chem.Biol., 19, 2023
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8DNX
 | | Cryo-EM structure of the human Sec61 complex inhibited by cotransin | | Descriptor: | Cotransin analogue peptide inhibitor, Protein transport protein Sec61 subunit alpha isoform 1, Protein transport protein Sec61 subunit beta, ... | | Authors: | Park, E, Itskanov, S. | | Deposit date: | 2022-07-12 | | Release date: | 2023-05-24 | | Last modified: | 2023-11-15 | | Method: | ELECTRON MICROSCOPY (2.98 Å) | | Cite: | A common mechanism of Sec61 translocon inhibition by small molecules.
Nat.Chem.Biol., 19, 2023
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8DNV
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8DNW
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8DO0
 | | Cryo-EM structure of the human Sec61 complex inhibited by mycolactone | | Descriptor: | Protein transport protein Sec61 subunit alpha isoform 1, Protein transport protein Sec61 subunit beta, Protein transport protein Sec61 subunit gamma, ... | | Authors: | Park, E, Itskanov, S. | | Deposit date: | 2022-07-12 | | Release date: | 2023-05-24 | | Last modified: | 2023-09-06 | | Method: | ELECTRON MICROSCOPY (2.86 Å) | | Cite: | A common mechanism of Sec61 translocon inhibition by small molecules.
Nat.Chem.Biol., 19, 2023
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8DO1
 | | Cryo-EM structure of the human Sec61 complex inhibited by ipomoeassin F | | Descriptor: | Protein transport protein Sec61 subunit alpha isoform 1, Protein transport protein Sec61 subunit beta, Protein transport protein Sec61 subunit gamma, ... | | Authors: | Park, E, Itskanov, S. | | Deposit date: | 2022-07-12 | | Release date: | 2023-05-24 | | Last modified: | 2023-09-06 | | Method: | ELECTRON MICROSCOPY (3.01 Å) | | Cite: | A common mechanism of Sec61 translocon inhibition by small molecules.
Nat.Chem.Biol., 19, 2023
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8DO2
 | | Cryo-EM structure of the human Sec61 complex inhibited by cyclotriazadisulfonamide (CADA) | | Descriptor: | 9-benzyl-1,5-bis(4-methylbenzene-1-sulfonyl)-3-methylidene-1,5,9-triazacyclododecane, Protein transport protein Sec61 subunit alpha isoform 1, Protein transport protein Sec61 subunit beta, ... | | Authors: | Park, E, Itskanov, S. | | Deposit date: | 2022-07-12 | | Release date: | 2023-05-24 | | Last modified: | 2023-09-06 | | Method: | ELECTRON MICROSCOPY (2.95 Å) | | Cite: | A common mechanism of Sec61 translocon inhibition by small molecules.
Nat.Chem.Biol., 19, 2023
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6CPW
 | | Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology | | Descriptor: | (3S)-N-[3-(4-fluorophenyl)-1H-indazol-5-yl]-3-(methylsulfanyl)-1-(2-oxo-2-{4-[4-(pyrimidin-2-yl)phenyl]piperazin-1-yl}ethyl)pyrrolidine-3-carboxamide, Mitogen-activated protein kinase 1, SULFATE ION | | Authors: | Hruza, A, Hruza, A. | | Deposit date: | 2018-03-14 | | Release date: | 2018-05-23 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Discovery of 3(S)-thiomethyl pyrrolidine ERK inhibitors for oncology.
Bioorg. Med. Chem. Lett., 28, 2018
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6UQS
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6UQT
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6UQU
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6UR3
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