7BYI
 
 | | Structure of SHMT2 in complex with CBX | | Descriptor: | CARBENOXOLONE, DI(HYDROXYETHYL)ETHER, PHOSPHATE ION, ... | | Authors: | Li, L, Chen, Y, Lu, D, Zhang, C, Su, D. | | Deposit date: | 2020-04-23 | | Release date: | 2021-09-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.76 Å) | | Cite: | Structure of SHMT2 with CBX
To Be Published
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6E9W
 | | Crystal structure of Rock1 with a pyridinylbenzamide based inhibitor | | Descriptor: | N-[(2,3-dihydro-1,4-benzodioxin-5-yl)methyl]-4-(pyridin-4-yl)benzamide, Rho-associated protein kinase 1, SULFATE ION | | Authors: | Judge, R.A, Hobson, A.D. | | Deposit date: | 2018-08-01 | | Release date: | 2018-11-14 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | Identification of Selective Dual ROCK1 and ROCK2 Inhibitors Using Structure Based Drug Design.
J. Med. Chem., 61, 2018
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6YPU
 | | Acinetobacter baumannii ribosome-amikacin complex - 30S subunit body | | Descriptor: | (2S)-N-[(1R,2S,3S,4R,5S)-4-[(2R,3R,4S,5S,6R)-6-(aminomethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5-azanyl-2-[(2S,3R,4S,5S ,6R)-4-azanyl-6-(hydroxymethyl)-3,5-bis(oxidanyl)oxan-2-yl]oxy-3-oxidanyl-cyclohexyl]-4-azanyl-2-oxidanyl-butanamide, 16S ribosomal RNA, 30S ribosomal protein S11, ... | | Authors: | Nicholson, D, Edwards, T.A, O'Neill, A.J, Ranson, N.A. | | Deposit date: | 2020-04-16 | | Release date: | 2020-09-16 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | Structure of the 70S Ribosome from the Human Pathogen Acinetobacter baumannii in Complex with Clinically Relevant Antibiotics.
Structure, 28, 2020
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7BMK
 | | ATP-Competitive Partial Antagonists-'PAIR's-Rheostatically Modulate IRE1alpha's Kinase Helix-alphaC to Segregate its RNase-Mediated Biological Outputs | | Descriptor: | 1,2-ETHANEDIOL, 2,2,2-tris(fluoranyl)-~{N}-[4-[3-[2-[[(3~{S})-piperidin-3-yl]amino]pyrimidin-4-yl]pyridin-2-yl]oxynaphthalen-1-yl]ethanesulfonamide, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Feldman, H.C, Ghosh, R, Auyeung, V, Mueller, J.L, Vidadala, V.N, Olivier, A, Backes, B.J, Zikherman, J, Papa, F.R, Maly, D.J. | | Deposit date: | 2021-01-20 | | Release date: | 2021-09-29 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | ATP-competitive partial antagonists of the IRE1 alpha RNase segregate outputs of the UPR.
Nat.Chem.Biol., 17, 2021
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6E9L
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7KI6
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7SEX
 | | M. tb EgtD in complex with TGX221 | | Descriptor: | 7-methyl-2-morpholin-4-yl-9-[(1~{R})-1-phenylazanylethyl]-3~{H}-pyrido[1,2-a]pyrimidin-4-one, GLYCEROL, Histidine N-alpha-methyltransferase | | Authors: | Sudasinghe, T.D, Ronning, D.R. | | Deposit date: | 2021-10-02 | | Release date: | 2021-12-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Inhibitors of Mycobacterium tuberculosis EgtD target both substrate binding sites to limit hercynine production.
Sci Rep, 11, 2021
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6SRV
 | | Structure of the arginase-2-inhibitory human antigen-binding fragment Fab C0021144 | | Descriptor: | 1,2-ETHANEDIOL, 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, CHLORIDE ION, ... | | Authors: | Burschowsky, D, Addyman, A, Fiedler, S, Groves, M, Haynes, S, Seewooruthun, C, Carr, M. | | Deposit date: | 2019-09-06 | | Release date: | 2020-06-10 | | Last modified: | 2020-09-16 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structural and functional characterization of C0021158, a high-affinity monoclonal antibody that inhibits Arginase 2 function via a novel non-competitive mechanism of action.
Mabs, 12
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6VIU
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8IH7
 | | AmnG-AmnH complex | | Descriptor: | 4-hydroxy-2-oxovalerate aldolase, Acetaldehyde dehydrogenase, OXALATE ION, ... | | Authors: | Su, D, Shi, Q.L. | | Deposit date: | 2023-02-22 | | Release date: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.48 Å) | | Cite: | AmnG-AmnH complex
To Be Published
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6NZW
 | | LRRC8A-DCPIB in MSP1E3D1 nanodisc constricted state | | Descriptor: | (2S)-3-(hexadecanoyloxy)-2-[(9Z)-octadec-9-enoyloxy]propyl 2-(trimethylammonio)ethyl phosphate, 4-{[(2S)-2-butyl-6,7-dichloro-2-cyclopentyl-1-oxo-2,3-dihydro-1H-inden-5-yl]oxy}butanoic acid, Volume-regulated anion channel subunit LRRC8A | | Authors: | Kern, D.M, Hite, R.K, Brohawn, S.G. | | Deposit date: | 2019-02-14 | | Release date: | 2019-02-27 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (3.21 Å) | | Cite: | Cryo-EM structures of the DCPIB-inhibited volume-regulated anion channel LRRC8A in lipid nanodiscs.
Elife, 8, 2019
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6RNJ
 | | TR-SMX closed state structure (0-5ms) of bacteriorhodopsin | | Descriptor: | Bacteriorhodopsin, RETINAL | | Authors: | Weinert, T, Skopintsev, P, James, D, Kekilli, D, Furrer, F, Bruenle, S, Mous, S, Nogly, P, Standfuss, J. | | Deposit date: | 2019-05-08 | | Release date: | 2019-07-17 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Proton uptake mechanism in bacteriorhodopsin captured by serial synchrotron crystallography.
Science, 365, 2019
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7SEW
 | | M. tb EgtD in complex with HD6 | | Descriptor: | 1,3-PROPANDIOL, GLYCEROL, Histidine N-alpha-methyltransferase, ... | | Authors: | Sudasinghe, T.D, Ronning, D.R. | | Deposit date: | 2021-10-02 | | Release date: | 2021-12-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Inhibitors of Mycobacterium tuberculosis EgtD target both substrate binding sites to limit hercynine production.
Sci Rep, 11, 2021
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5JI6
 | | Potent, Reversible MetAP2 Inhibitors via FBDD | | Descriptor: | 4-(3-methylpyridin-4-yl)-6-(trifluoromethyl)-1H-indazole, MANGANESE (II) ION, Methionine aminopeptidase 2, ... | | Authors: | Dougan, D.R, Lawson, J.D. | | Deposit date: | 2016-04-21 | | Release date: | 2016-05-25 | | Last modified: | 2017-11-22 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of potent, reversible MetAP2 inhibitors via fragment based drug discovery and structure based drug design-Part 1.
Bioorg.Med.Chem.Lett., 26, 2016
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7KYK
 | | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM589 (ethyl 3-methyl-4-((4-(trifluoromethyl)benzo[d]oxazol-7-yl)methyl)-1H-pyrrole-2-carboxylate) | | Descriptor: | Dihydroorotate dehydrogenase (quinone), mitochondrial, FLAVIN MONONUCLEOTIDE, ... | | Authors: | Deng, X, Phillips, M, Tomchick, D. | | Deposit date: | 2020-12-08 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series.
J.Med.Chem., 64, 2021
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7SF5
 | | M. tb EgtD in complex with HD3 | | Descriptor: | Histidine N-alpha-methyltransferase, N-(benzylcarbamothioyl)-L-histidine | | Authors: | Sudasinghe, T.D, Ronning, D.R. | | Deposit date: | 2021-10-03 | | Release date: | 2021-12-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.52 Å) | | Cite: | Inhibitors of Mycobacterium tuberculosis EgtD target both substrate binding sites to limit hercynine production.
Sci Rep, 11, 2021
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6YLK
 | | Cdk2(F80C) with Covalent Adduct TK22 at F80C | | Descriptor: | Cyclin-dependent kinase 2, methyl 4-ethyl-1-propanoyl-2,3-dihydroquinoxaline-6-carboxylate | | Authors: | Craven, G, Morgan, R.M.L, Mann, D.J. | | Deposit date: | 2020-04-07 | | Release date: | 2020-07-22 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Multiparameter Kinetic Analysis for Covalent Fragment Optimization by Using Quantitative Irreversible Tethering (qIT).
Chembiochem, 21, 2020
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5TCU
 | | Methicillin sensitive Staphylococcus aureus 70S ribosome | | Descriptor: | 16S RRNA, 23S RRNA, 30S ribosomal protein S10, ... | | Authors: | Eyal, Z, Ahmed, T, Belousoff, N, Mishra, S, Matzov, D, Bashan, A, Zimmerman, E, Lithgow, T, Bhushan, S, Yonath, A. | | Deposit date: | 2016-09-15 | | Release date: | 2017-05-24 | | Last modified: | 2019-12-18 | | Method: | ELECTRON MICROSCOPY (3.9 Å) | | Cite: | Structural Basis for Linezolid Binding Site Rearrangement in the Staphylococcus aureus Ribosome.
MBio, 8, 2017
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4ZZE
 | | Raffinose and panose binding protein from Bifidobacterium animalis subsp. lactis Bl-04, bound with panose | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Sugar binding protein of ABC transporter system, ... | | Authors: | Fredslund, F, Ejby, M, Andersen, J.M, Slotboom, D.J, Hachem, M.A. | | Deposit date: | 2015-05-22 | | Release date: | 2016-06-29 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.76 Å) | | Cite: | An ATP Binding Cassette Transporter Mediates the Uptake of alpha-(1,6)-Linked Dietary Oligosaccharides in Bifidobacterium and Correlates with Competitive Growth on These Substrates.
J. Biol. Chem., 291, 2016
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7KYY
 | | Crystal structure of Plasmodium falciparum dihydroorotate dehydrogenase bound with Inhibitor DSM697 (3-methyl-N-(1-(5-methylisoxazol-3-yl)ethyl)-4-(6-(trifluoromethyl)-1H-indol-3-yl)-1H-pyrrole-2-carboxamide) | | Descriptor: | 3-methyl-N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-indol-3-yl]-1H-pyrrole-2-carboxamide, Dihydroorotate dehydrogenase (quinone), mitochondrial, ... | | Authors: | Deng, X, Phillips, M, Tomchick, D. | | Deposit date: | 2020-12-09 | | Release date: | 2021-05-19 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series.
J.Med.Chem., 64, 2021
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5A0B
 | | Crystal Structure of human neutrophil elastase in complex with a dihydropyrimidone inhibitor | | Descriptor: | (4R)-4-(4-cyanophenyl)-6-methyl-2-oxidanylidene-3-[2-oxidanylidene-2-(4-propan-2-ylpiperazin-1-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carbonitrile, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | vonNussbaum, F, Li, V.M.-J, Allerheiligen, S, Anlauf, S, Baerfacker, L, Bechem, M, Delbeck, M, Fitzgerald, M.F, Gerisch, M, Gielen-Haertwig, H, Haning, H, Karthaus, D, Lang, D, Lustig, K, Meibom, D, Mittendorf, J, Rosentreter, U, Schaefer, M, Schaefer, S, Schamberger, J, Telan, L.A, Tersteegen, A. | | Deposit date: | 2015-04-17 | | Release date: | 2015-08-19 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | Freezing the Bioactive Conformation to Boost Potency: The Identification of BAY 85-8501, a Selective and Potent Inhibitor of Human Neutrophil Elastase for Pulmonary Diseases.
ChemMedChem, 10, 2015
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6I01
 | | Structure of human D-glucuronyl C5 epimerase in complex with substrate | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-3)-[alpha-D-mannopyranose-(1-6)]beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-2)-alpha-D-mannopyranose-(1-6)-beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Debarnot, C, Monneau, Y.R, Roig-Zamboni, V, Le Narvor, C, Goulet, A, Fadel, F, Vives, R.R, Bonnaffe, D, Lortat-Jacob, H, Bourne, Y. | | Deposit date: | 2018-10-24 | | Release date: | 2019-04-03 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Substrate binding mode and catalytic mechanism of human heparan sulfate d-glucuronyl C5 epimerase.
Proc.Natl.Acad.Sci.USA, 116, 2019
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7P51
 | | CRYSTAL STRUCTURE OF THE SARS-COV-2 MAIN PROTEASE COMPLEXED WITH FRAGMENT F01 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-(5-chloropyridin-2-yl)-3-oxo-2,3-dihydro-1H-indene-1-carboxamide, ... | | Authors: | Hanoulle, X, Moschidi, D. | | Deposit date: | 2021-07-13 | | Release date: | 2021-10-06 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.474 Å) | | Cite: | NMR Spectroscopy of the Main Protease of SARS-CoV-2 and Fragment-Based Screening Identify Three Protein Hotspots and an Antiviral Fragment.
Angew.Chem.Int.Ed.Engl., 60, 2021
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8DOX
 | | Crystal structure of SARS-CoV-2 main protease in complex with an inhibitor TKB-245 | | Descriptor: | (1R,2S,5S)-N-{(1S,2S)-1-(4-fluoro-1,3-benzothiazol-2-yl)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-[3-methyl-N-(trifluoroacetyl)-L-valyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase nsp5, DIMETHYL SULFOXIDE | | Authors: | Bulut, H, Hayashi, H, Tsuji, K, Kuwata, N, Das, D, Tamamura, H, Mitsuya, H. | | Deposit date: | 2022-07-14 | | Release date: | 2022-09-21 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.46 Å) | | Cite: | Identification of SARS-CoV-2 M pro inhibitors containing P1' 4-fluorobenzothiazole moiety highly active against SARS-CoV-2.
Nat Commun, 14, 2023
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5LSS
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