8ZM2
 
 | | Structure of human pyruvate dehydrogenase kinase 2 complexed with compound 16 | | Descriptor: | [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial, methyl (9~{R})-9-oxidanyl-9-(trifluoromethyl)fluorene-4-carboxylate | | Authors: | Akai, S, Orita, T, Nomura, A, Adachi, T. | | Deposit date: | 2024-05-22 | | Release date: | 2024-06-19 | | Last modified: | 2024-07-03 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Design and synthesis of novel fluorene derivatives as inhibitors of pyruvate dehydrogenase kinase.
Bioorg.Med.Chem.Lett., 109, 2024
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8CCV
 | | E. coli NfsB mutant T41LN71S with nicotinate | | Descriptor: | FLAVIN MONONUCLEOTIDE, NICOTINIC ACID, Oxygen-insensitive NAD(P)H nitroreductase | | Authors: | Day, M.A, White, S.A, Hyde, E.I, Searle, P.F. | | Deposit date: | 2023-01-27 | | Release date: | 2023-04-19 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Structure and Dynamics of Three Escherichia coli NfsB Nitro-Reductase Mutants Selected for Enhanced Activity with the Cancer Prodrug CB1954.
Int J Mol Sci, 24, 2023
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8CJ0
 | | E. coli NfsB-T41Q/N71S/F124T/M127V mutant bound to nicotinate | | Descriptor: | 1,2-ETHANEDIOL, FLAVIN MONONUCLEOTIDE, NICOTINIC ACID, ... | | Authors: | White, S.A, Hyde, E.I, Day, M.A. | | Deposit date: | 2023-02-11 | | Release date: | 2023-04-19 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Structure and Dynamics of Three Escherichia coli NfsB Nitro-Reductase Mutants Selected for Enhanced Activity with the Cancer Prodrug CB1954.
Int J Mol Sci, 24, 2023
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8C78
 | | Crystal structure of human BCL6 BTB domain in complex with compound CCT374705 | | Descriptor: | (2~{S})-10-[(3-chloranyl-2-fluoranyl-pyridin-4-yl)amino]-2-cyclopropyl-3,3-bis(fluoranyl)-7-methyl-2,4-dihydro-1~{H}-[1,4]oxazepino[2,3-c]quinolin-6-one, 1,2-ETHANEDIOL, B-cell lymphoma 6 protein, ... | | Authors: | Le Bihan, Y.-V, van Montfort, R.L.M. | | Deposit date: | 2023-01-13 | | Release date: | 2023-04-26 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of an In Vivo Chemical Probe for BCL6 Inhibition by Optimization of Tricyclic Quinolinones.
J.Med.Chem., 66, 2023
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7S7V
 | | Crystal structure of iNicSnFR3a Fluorescent Nicotine Sensor | | Descriptor: | iNicSnFR 3.0 Fluorescent Nicotine Sensor | | Authors: | Fan, C, Shivange, A.V, Looger, L.L, Lester, H.A, Rees, D.C. | | Deposit date: | 2021-09-17 | | Release date: | 2021-10-13 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Correction: Fluorescence activation mechanism and imaging of drug permeation with new sensors for smoking-cessation ligands.
Elife, 11, 2022
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7RZM
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8C4J
 | | CdaA-compound 4 complex | | Descriptor: | 5-methylpyrimidin-4-amine, CHLORIDE ION, Diadenylate cyclase | | Authors: | Neumann, P, Ficner, R. | | Deposit date: | 2023-01-04 | | Release date: | 2023-06-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Computer-aided design of a cyclic di-AMP synthesizing enzyme CdaA inhibitor.
Microlife, 4, 2023
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8C4Q
 | | CdaA-Apo | | Descriptor: | CHLORIDE ION, Diadenylate cyclase | | Authors: | Neumann, P, Ficner, R. | | Deposit date: | 2023-01-04 | | Release date: | 2023-06-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Computer-aided design of a cyclic di-AMP synthesizing enzyme CdaA inhibitor.
Microlife, 4, 2023
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8C4O
 | | CdaA-ATP complex | | Descriptor: | ADENOSINE-5'-TRIPHOSPHATE, CHLORIDE ION, Diadenylate cyclase, ... | | Authors: | Neumann, P, Ficner, R. | | Deposit date: | 2023-01-04 | | Release date: | 2023-06-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Computer-aided design of a cyclic di-AMP synthesizing enzyme CdaA inhibitor.
Microlife, 4, 2023
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8C4R
 | | CdaA-adenine complex | | Descriptor: | ADENINE, CHLORIDE ION, Diadenylate cyclase | | Authors: | Neumann, P, Ficner, R. | | Deposit date: | 2023-01-04 | | Release date: | 2023-06-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.55 Å) | | Cite: | Computer-aided design of a cyclic di-AMP synthesizing enzyme CdaA inhibitor.
Microlife, 4, 2023
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8C4M
 | | CdaA-Adenosine complex | | Descriptor: | ADENOSINE, CHLORIDE ION, Diadenylate cyclase | | Authors: | Neumann, P, Ficner, R. | | Deposit date: | 2023-01-04 | | Release date: | 2023-06-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Computer-aided design of a cyclic di-AMP synthesizing enzyme CdaA inhibitor.
Microlife, 4, 2023
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8C4P
 | | CdaA-compound 7 complex | | Descriptor: | CHLORIDE ION, Diadenylate cyclase, ~{N}-[5-(2-azanyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]ethanamide | | Authors: | Neumann, P, Ficner, R. | | Deposit date: | 2023-01-04 | | Release date: | 2023-06-07 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Computer-aided design of a cyclic di-AMP synthesizing enzyme CdaA inhibitor.
Microlife, 4, 2023
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8C0J
 | | Structure of AmiB enzymatic domain bound to the EnvC LytM domain | | Descriptor: | Murein hydrolase activator EnvC, N-acetylmuramoyl-L-alanine amidase, PHOSPHATE ION, ... | | Authors: | Crow, A. | | Deposit date: | 2022-12-17 | | Release date: | 2023-06-14 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (3.381 Å) | | Cite: | Activator-induced conformational changes regulate division-associated peptidoglycan amidases.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8C3M
 | | Crystal structure of ferredoxin/flavodoxin NADP+ oxidoreductase 1 (FNR1) V329H mutant from Bacillus cereus | | Descriptor: | ACETATE ION, FLAVIN-ADENINE DINUCLEOTIDE, Ferredoxin--NADP reductase, ... | | Authors: | Dahlen, S.A.B, Hammerstad, M, Hersleth, H.-P. | | Deposit date: | 2022-12-26 | | Release date: | 2023-07-12 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Functional Diversity of Homologous Oxidoreductases-Tuning of Substrate Specificity by a FAD-Stacking Residue for Iron Acquisition and Flavodoxin Reduction.
Antioxidants, 12, 2023
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7SK0
 | | TWIK1 in MSP1D1 lipid nanodisc at pH 7.4 | | Descriptor: | N-OCTANE, POTASSIUM ION, Potassium channel subfamily K member 1 | | Authors: | Turney, T.S, Brohawn, S.G. | | Deposit date: | 2021-10-19 | | Release date: | 2021-11-24 | | Last modified: | 2022-06-22 | | Method: | ELECTRON MICROSCOPY (3.33 Å) | | Cite: | Structural Basis for pH-gating of the K + channel TWIK1 at the selectivity filter.
Nat Commun, 13, 2022
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7SK1
 | | TWIK1 in MSP1E3D1 Lipid Nanodisc at pH 5.5 | | Descriptor: | N-OCTANE, POTASSIUM ION, Potassium channel subfamily K member 1, ... | | Authors: | Turney, T.S, Brohawn, S.G. | | Deposit date: | 2021-10-19 | | Release date: | 2021-11-24 | | Last modified: | 2022-06-22 | | Method: | ELECTRON MICROSCOPY (3.43 Å) | | Cite: | Structural Basis for pH-gating of the K + channel TWIK1 at the selectivity filter.
Nat Commun, 13, 2022
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7SC2
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8C9W
 | | Crystal structure of the adenosine A2A receptor (construct A2A-PSB2-bRIL) complexed with Etrumadenant at the orthosteric pocket | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, (2S)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, 3-[2-azanyl-6-[1-[[6-(2-oxidanylpropan-2-yl)pyridin-2-yl]methyl]-1,2,3-triazol-4-yl]pyrimidin-4-yl]-2-methyl-benzenecarbonitrile, ... | | Authors: | Strater, N, Claff, T, Schlegel, J.G, Voss, J.H, Vaassen, V, Muller, C.E. | | Deposit date: | 2023-01-23 | | Release date: | 2023-07-12 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.114 Å) | | Cite: | Crystal structure of adenosine A 2A receptor in complex with clinical candidate Etrumadenant reveals unprecedented antagonist interaction.
Commun Chem, 6, 2023
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8CP2
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8C4A
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7S0I
 | | CRYSTAL STRUCTURE OF N1 NEURAMINIDASE FROM A/Michigan/45/2015(H1N1) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CALCIUM ION, Neuraminidase, ... | | Authors: | Zhu, X, Wilson, I.A. | | Deposit date: | 2021-08-30 | | Release date: | 2021-12-08 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.892 Å) | | Cite: | A Novel Recombinant Influenza Virus Neuraminidase Vaccine Candidate Stabilized by a Measles Virus Phosphoprotein Tetramerization Domain Provides Robust Protection from Virus Challenge in the Mouse Model.
Mbio, 12, 2021
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7SC3
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7SL9
 | | CryoEM structure of SMCT1 | | Descriptor: | Sodium-coupled monocarboxylate transporter 1, butanoic acid, nanobody Nb2 | | Authors: | Qu, Q, Han, L, Panova, O, Feng, L, Skiniotis, G. | | Deposit date: | 2021-10-23 | | Release date: | 2021-12-15 | | Last modified: | 2022-01-26 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Structure and mechanism of the SGLT family of glucose transporters.
Nature, 601, 2022
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7RTG
 | | Crystal Structure of the Human Adenosine Deaminase 1 | | Descriptor: | Adenosine deaminase, ZINC ION | | Authors: | Ma, M.T, Lieberman, R.L, Blazeck, J, Jennings, M.R. | | Deposit date: | 2021-08-13 | | Release date: | 2022-01-12 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.591 Å) | | Cite: | Catalytically active holo Homo sapiens adenosine deaminase I adopts a closed conformation.
Acta Crystallogr D Struct Biol, 78, 2022
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1QTR
 | | CRYSTAL STRUCTURE ANALYSIS OF THE PROLYL AMINOPEPTIDASE FROM SERRATIA MARCESCENS | | Descriptor: | PROLYL AMINOPEPTIDASE | | Authors: | Yoshimoto, T, Kabashima, T, Uchikawa, K, Inoue, T, Tanaka, N. | | Deposit date: | 1999-06-28 | | Release date: | 1999-07-07 | | Last modified: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (2.32 Å) | | Cite: | Crystal structure of prolyl aminopeptidase from Serratia marcescens.
J.Biochem.(Tokyo), 126, 1999
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