5VMA
 
 | | Structure of B. pumilus GH48 in complex with a cellobio-derived isofagomine | | Descriptor: | (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl 4-O-beta-D-glucopyranosyl-beta-D-glucopyranoside, (3R,4R,5R)-3-hydroxy-5-(hydroxymethyl)piperidin-4-yl beta-D-glucopyranoside, 1,2-ETHANEDIOL, ... | | Authors: | Alahuhta, P.M, Lunin, V.V. | | Deposit date: | 2017-04-27 | | Release date: | 2018-10-31 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Bacillus pumilus family 48 glycoside hydrolase in complex with cellobio-derived isofagomine
To Be Published
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5SVP
 | | Anomalous sulfur signal reveals the position of agonist 2-methylthio-ATP bound to the ATP-gated human P2X3 ion channel in the desensitized state | | Descriptor: | 1,2-ETHANEDIOL, 2-(methylsulfanyl)adenosine 5'-(tetrahydrogen triphosphate), 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, ... | | Authors: | Mansoor, S.E, Lu, W, Oosterheert, W, Shekhar, M, Tajkhorshid, E, Gouaux, E. | | Deposit date: | 2016-08-07 | | Release date: | 2016-09-28 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (3.298 Å) | | Cite: | X-ray structures define human P2X3 receptor gating cycle and antagonist action.
Nature, 538, 2016
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5SVL
 | | Crystal structure of the ATP-gated human P2X3 ion channel in the ATP-bound, closed (desensitized) state | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Mansoor, S.E, Lu, W, Oosterheert, W, Shekhar, M, Tajkhorshid, E, Gouaux, E. | | Deposit date: | 2016-08-06 | | Release date: | 2016-10-05 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | X-ray structures define human P2X3 receptor gating cycle and antagonist action.
Nature, 538, 2016
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5SVS
 | | Anomalous Mn2+ signal reveals a divalent cation-binding site in the head domain of the ATP-gated human P2X3 ion channel | | Descriptor: | 1,2-ETHANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, MAGNESIUM ION, ... | | Authors: | Mansoor, S.E, Lu, W, Oosterheert, W, Shekhar, M, Tajkhorshid, E, Gouaux, E. | | Deposit date: | 2016-08-07 | | Release date: | 2016-09-28 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (4.025 Å) | | Cite: | X-ray structures define human P2X3 receptor gating cycle and antagonist action.
Nature, 538, 2016
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5T4F
 | | Human DPP4 in complex with ligand 34p | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 4-({2-[(3R)-3-aminopiperidin-1-yl]-3-(but-2-yn-1-yl)-4-oxo-3,4-dihydro-5H-imidazo[2,1-b]purin-5-yl}methyl)benzonitrile, ... | | Authors: | Scapin, G. | | Deposit date: | 2016-08-29 | | Release date: | 2016-10-05 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Scaffold-hopping from xanthines to tricyclic guanines: A case study of dipeptidyl peptidase 4 (DPP4) inhibitors.
Bioorg.Med.Chem., 24, 2016
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5DLW
 | | Crystal structure of Autotaxin (ENPP2) with tauroursodeoxycholic acid (TUDCA) and lysophosphatidic acid (LPA) | | Descriptor: | (2R)-2-hydroxy-3-(phosphonooxy)propyl (9E)-octadec-9-enoate, 2-{[(3alpha,5beta,7alpha,8alpha,14beta,17alpha)-3,7-dihydroxy-24-oxocholan-24-yl]amino}ethanesulfonic acid, CALCIUM ION, ... | | Authors: | Keune, W.J, Heidebrecht, T, Joosten, R.P, Perrakis, A. | | Deposit date: | 2015-09-07 | | Release date: | 2016-04-13 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Steroid binding to Autotaxin links bile salts and lysophosphatidic acid signalling.
Nat Commun, 7, 2016
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5E76
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5W44
 | | Crystal structure of the influenza virus PA endonuclease in complex with inhibitor 7a (SRI-29770) | | Descriptor: | 2-[(2S)-1-(2,6-dichlorobenzene-1-carbonyl)pyrrolidin-2-yl]-5-hydroxy-6-oxo-N-(2-phenylethyl)-1,6-dihydropyrimidine-4-carboxamide, MAGNESIUM ION, MANGANESE (II) ION, ... | | Authors: | Kumar, G, White, S.W. | | Deposit date: | 2017-06-09 | | Release date: | 2018-01-10 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Protein-Structure Assisted Optimization of 4,5-Dihydroxypyrimidine-6-Carboxamide Inhibitors of Influenza Virus Endonuclease.
Sci Rep, 7, 2017
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5VPE
 | | Transcription factor FosB/JunD bZIP domain in complex with cognate DNA, type-I crystal | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, DNA (5'-D(*CP*GP*TP*CP*GP*GP*TP*GP*AP*CP*TP*CP*AP*CP*CP*GP*AP*CP*G)-3'), ... | | Authors: | Yin, Z, Machius, M, Rudenko, G. | | Deposit date: | 2017-05-04 | | Release date: | 2017-09-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.053 Å) | | Cite: | Activator Protein-1: redox switch controlling structure and DNA-binding.
Nucleic Acids Res., 45, 2017
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5W6S
 | | Crystal structure of Bacteriophage CBA120 tailspike protein 2 enzymatically active domain (TSP2dN, orf211) complex with Escherichia Coli O157-antigen | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, POTASSIUM ION, ... | | Authors: | Plattner, M, Shneider, M.M, Leiman, P.G. | | Deposit date: | 2017-06-16 | | Release date: | 2018-10-24 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.263 Å) | | Cite: | Structure and Function of the Branched Receptor-Binding Complex of Bacteriophage CBA120.
J.Mol.Biol., 431, 2019
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7UDQ
 | | Crystal structure of COQ8A-CA157 inhibitor complex in space group P1 | | Descriptor: | 4-[(3,4,5-trimethoxyphenyl)amino]quinoline-7-carbonitrile, Atypical kinase COQ8A, mitochondrial, ... | | Authors: | Bingman, C.A, Murray, N, Smith, R.W, Pagliarini, D.J. | | Deposit date: | 2022-03-20 | | Release date: | 2023-01-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Small-molecule inhibition of the archetypal UbiB protein COQ8.
Nat.Chem.Biol., 19, 2023
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7UDA
 | | Structure of the EstG | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Beta-lactamase domain-containing protein, SODIUM ION | | Authors: | Chen, Z, Gabelli, S.B. | | Deposit date: | 2022-03-18 | | Release date: | 2023-01-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.47 Å) | | Cite: | EstG is a novel esterase required for cell envelope integrity in Caulobacter.
Curr.Biol., 33, 2023
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7UCC
 | | Transcription factor FosB/JunD bZIP domain in the reduced form | | Descriptor: | CHLORIDE ION, ETHANOL, Protein fosB, ... | | Authors: | Kumar, A, Machius, M.C, Rudenko, G. | | Deposit date: | 2022-03-16 | | Release date: | 2023-01-25 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.94 Å) | | Cite: | Chemically targeting the redox switch in AP1 transcription factor Delta FOSB.
Nucleic Acids Res., 50, 2022
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7USG
 | | BRD2-BD2 in complex with MDP5 | | Descriptor: | (8M)-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(morpholin-4-yl)-4H-1-benzopyran-4-one, 1,2-ETHANEDIOL, Bromodomain-containing protein 2, ... | | Authors: | Jayasinghe, T.D, Ronning, D.R. | | Deposit date: | 2022-04-25 | | Release date: | 2023-01-18 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.2 Å) | | Cite: | Targeting BRD4 and PI3K signaling pathways for the treatment of medulloblastoma.
J Control Release, 354, 2023
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7UC8
 | | Pfs230 D1 domain in complex with 230AS-73 | | Descriptor: | 230AS-73, Gametocyte surface protein P230, SODIUM ION | | Authors: | Tang, W.K, Tolia, N.H. | | Deposit date: | 2022-03-16 | | Release date: | 2023-02-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | A human antibody epitope map of Pfs230D1 derived from analysis of individuals vaccinated with a malaria transmission-blocking vaccine.
Immunity, 56, 2023
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6DW2
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7UVS
 | | Pfs230 domain 1 bound by LMIV230-02 Fab | | Descriptor: | Gametocyte surface protein P230, LMIV230-02 Fab heavy chain, LMIV230-02 Fab light chain, ... | | Authors: | Ivanochko, D, Julien, J.P. | | Deposit date: | 2022-05-02 | | Release date: | 2023-02-15 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.06 Å) | | Cite: | Potent transmission-blocking monoclonal antibodies from naturally exposed individuals target a conserved epitope on Plasmodium falciparum Pfs230.
Immunity, 56, 2023
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7URP
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7UWV
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7GRZ
 | | Crystal structure of SARS-CoV-2 main protease in complex with cpd-22 | | Descriptor: | 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, N,N-dimethyl-2-[(naphthalen-2-yl)oxy]acetamide, ... | | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | Deposit date: | 2023-11-14 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.86 Å) | | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
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7GS2
 | | Crystal structure of SARS-CoV-2 main protease in complex with cpd-25 | | Descriptor: | 3-(pyridin-3-yl)benzoic acid, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ... | | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | Deposit date: | 2023-11-14 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
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7UQA
 | | Crystal structure of the small Ultra-Red Fluorescent Protein (smURFP) | | Descriptor: | CHLORIDE ION, SODIUM ION, small Ultra-Red Fluorescent Protein (smURFP) | | Authors: | Maiti, A, Buffalo, C.Z, Saurabh, S, Montecinos-Franjola, F, Hachey, J.S, Conlon, W.J, Tran, G.N, Drobizhev, M, Moerner, W.E, Ghosh, P, Matsuo, H, Tsien, R.Y, Lin, J.Y, Rodriguez, E.A. | | Deposit date: | 2022-04-19 | | Release date: | 2023-07-19 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (2.802 Å) | | Cite: | Structural and photophysical characterization of the small ultra-red fluorescent protein.
Nat Commun, 14, 2023
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7GS3
 | | Crystal structure of SARS-CoV-2 main protease in complex with cpd-26 | | Descriptor: | (6-phenylpyridin-3-yl)methanamine, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE, ... | | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | Deposit date: | 2023-11-14 | | Release date: | 2024-02-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (1.89 Å) | | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
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7GRG
 | | Crystal structure of SARS-CoV-2 main protease in complex with cpd-3 | | Descriptor: | 3,5-dichloropyridin-4-amine, 3C-like proteinase nsp5, CHLORIDE ION, ... | | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | Deposit date: | 2023-11-14 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
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7GRH
 | | Crystal structure of SARS-CoV-2 main protease in complex with cpd-4 | | Descriptor: | 3C-like proteinase nsp5, 5-chloropyridin-3-ol, DIMETHYL SULFOXIDE, ... | | Authors: | Huang, C.-Y, Metz, A, Sharpe, M, Sweeney, A. | | Deposit date: | 2023-11-14 | | Release date: | 2024-02-14 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | Fragment-based screening targeting an open form of the SARS-CoV-2 main protease binding pocket.
Acta Crystallogr D Struct Biol, 80, 2024
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