5RE7
 
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z30932204 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(4-sulfamoylphenyl)methyl]acetamide | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.79 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5REO
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102578 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, N-[(2H-1,3-benzodioxol-5-yl)methyl]acetamide | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RF4
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with Z1741982125 | | Descriptor: | 3C-like proteinase, DIMETHYL SULFOXIDE, pyridin-2-ol | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.61 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RFH
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102277 | | Descriptor: | 1-{4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl}ethan-1-one, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2021-02-24 | | Method: | X-RAY DIFFRACTION (1.58 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5RFY
 | | PanDDA analysis group deposition -- Crystal Structure of SARS-CoV-2 main protease in complex with PCM-0102974 | | Descriptor: | 1-acetyl-N-methyl-N-(propan-2-yl)piperidine-4-carboxamide, 3C-like proteinase, DIMETHYL SULFOXIDE | | Authors: | Fearon, D, Owen, C.D, Douangamath, A, Lukacik, P, Powell, A.J, Strain-Damerell, C.M, Resnick, E, Krojer, T, Gehrtz, P, Wild, C, Aimon, A, Brandao-Neto, J, Carbery, A, Dunnett, L, Skyner, R, Snee, M, London, N, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-15 | | Release date: | 2020-03-25 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5R7Y
 | | PanDDA analysis group deposition -- Crystal Structure of COVID-19 main protease in complex with Z45617795 | | Descriptor: | 3C-like proteinase, CHLORIDE ION, DIMETHYL SULFOXIDE, ... | | Authors: | Fearon, D, Powell, A.J, Douangamath, A, Owen, C.D, Wild, C, Krojer, T, Lukacik, P, Strain-Damerell, C.M, Walsh, M.A, von Delft, F. | | Deposit date: | 2020-03-03 | | Release date: | 2020-03-11 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Crystallographic and electrophilic fragment screening of the SARS-CoV-2 main protease.
Nat Commun, 11, 2020
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5WBG
 | | Crystal Structure of human Cytochrome P450 2B6 (Y226H/K262R) in complex with an analog of a drug Efavirenz | | Descriptor: | (2R,4S)-6-chloro-4-(cyclopropylethynyl)-2-methyl-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazine, 5-CYCLOHEXYL-1-PENTYL-BETA-D-MALTOSIDE, 5-cyclohexylpentan-1-ol, ... | | Authors: | Shah, M.B, Halpert, J.R. | | Deposit date: | 2017-06-29 | | Release date: | 2018-05-02 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.99 Å) | | Cite: | Crystal Structure of CYP2B6 in Complex with an Efavirenz Analog.
Int J Mol Sci, 19, 2018
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5WOO
 | | The crystal structure of the Staphylococcus aureus Fatty acid Kinase (Fak) B1 protein loaded with Myristic acid (C14:0) to 1.78 Angstrom resolution | | Descriptor: | EDD domain protein, DegV family, GLYCEROL, ... | | Authors: | Cuypers, M.G, Ericson, M, Subramanian, C, White, S.W, Rock, C.O. | | Deposit date: | 2017-08-02 | | Release date: | 2018-11-21 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Acyl-chain selectivity and physiological roles ofStaphylococcus aureusfatty acid-binding proteins.
J. Biol. Chem., 294, 2019
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5YR3
 | | Structure of sfYFP66BPA | | Descriptor: | Yellow fluorescent protein | | Authors: | Kang, F, Wang, L, Wang, J. | | Deposit date: | 2017-11-08 | | Release date: | 2019-01-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.901 Å) | | Cite: | sfYFP66BPA
To Be Published
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5XGO
 | | The Ferritin E-Domain: Toward Understanding Its Role in Protein Cage Assembly Through the Crystal Structure of a Maxi-/Mini-Ferritin Chimera | | Descriptor: | CHLORIDE ION, DNA protection during starvation protein,Bacterioferritin | | Authors: | Cornell, T.A, Srivastava, Y, Jauch, R, Fan, R, Orner, B.P. | | Deposit date: | 2017-04-14 | | Release date: | 2018-02-28 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | The Crystal Structure of a Maxi/Mini-Ferritin Chimera Reveals Guiding Principles for the Assembly of Protein Cages.
Biochemistry, 56, 2017
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5XP7
 | | C-Src in complex with ATP-CHCl | | Descriptor: | GLYCEROL, MAGNESIUM ION, Proto-oncogene tyrosine-protein kinase Src, ... | | Authors: | Guo, M, Dai, S, Duan, Y, Chen, L, Chen, Y. | | Deposit date: | 2017-06-01 | | Release date: | 2017-09-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.012 Å) | | Cite: | Remarkably Stereospecific Utilization of ATP alpha , beta-Halomethylene Analogues by Protein Kinases.
J. Am. Chem. Soc., 139, 2017
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5XJY
 | | Cryo-EM structure of human ABCA1 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ATP-binding cassette sub-family A member 1, ... | | Authors: | Qian, H.W, Yan, N, Gong, X. | | Deposit date: | 2017-05-04 | | Release date: | 2017-06-07 | | Last modified: | 2020-07-29 | | Method: | ELECTRON MICROSCOPY (4.1 Å) | | Cite: | Structure of the Human Lipid Exporter ABCA1.
Cell, 169, 2017
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5WHM
 | | Crystal Structure of IclR Family Transcriptional Regulator from Brucella abortus | | Descriptor: | 1,2-ETHANEDIOL, ACETIC ACID, CALCIUM ION, ... | | Authors: | Kim, Y, Wu, R, Tesar, C, Endres, M, Babnigg, G, Crosson, S, Joachimiak, A, Midwest Center for Structural Genomics (MCSG) | | Deposit date: | 2017-07-17 | | Release date: | 2017-08-23 | | Last modified: | 2019-11-27 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Molecular control of gene expression byBrucellaBaaR, an IclR-type transcriptional repressor.
J. Biol. Chem., 293, 2018
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5VLO
 | | The structure of human CamKII with bound inhibitor | | Descriptor: | 2,3-DIHYDROXY-1,4-DITHIOBUTANE, Calcium/calmodulin-dependent protein kinase type II subunit delta, N-[(2S)-2-(diethylamino)propyl]-2-[(2S)-2-(methylcarbamoyl)azetidin-1-yl]-6-[5-(thiophen-2-yl)pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-4-carboxamide | | Authors: | Somoza, J.R, Villasenor, A.G. | | Deposit date: | 2017-04-25 | | Release date: | 2017-08-23 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Inhibitors of CamKII
To Be Published
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5YR2
 | | Structure of cpGFP66BPA | | Descriptor: | Green fluorescent protein | | Authors: | Wang, L, Kang, F, Wang, J. | | Deposit date: | 2017-11-08 | | Release date: | 2019-01-30 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.799 Å) | | Cite: | Structure of cpGFP66BPA
To Be Published
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5WLV
 | | Carbonic Anhydrase II in complex with aryloxy-2-hydroxypropylammine sulfonamide | | Descriptor: | 4-{(2R)-2-hydroxy-3-[(propan-2-yl)amino]propoxy}-N-[2-(4-sulfamoylphenyl)ethyl]benzamide, Carbonic anhydrase 2, DIMETHYL SULFOXIDE, ... | | Authors: | Lomelino, C.L, Andring, J.T, McKenna, R. | | Deposit date: | 2017-07-27 | | Release date: | 2018-08-01 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Discovery of beta-Adrenergic Receptors Blocker-Carbonic Anhydrase Inhibitor Hybrids for Multitargeted Antiglaucoma Therapy.
J. Med. Chem., 61, 2018
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5WTR
 | | Crystal structure of a prokaryotic TRIC channel in 0.5 M KCl | | Descriptor: | 1,2-ETHANEDIOL, POTASSIUM ION, TRISTEAROYLGLYCEROL, ... | | Authors: | Ou, X.M, Wang, L.F, Yang, H.T, Liu, X.Y, Liu, Z.F. | | Deposit date: | 2016-12-14 | | Release date: | 2017-04-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Ion and water binding sites inside an occluded hourglass pore of a TRIC channel
BMC BIOL., 2017
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5Z6Y
 | | Structure of sfYFP48S95C66BPA | | Descriptor: | Green fluorescent protein | | Authors: | Wang, J.Y, Wang, J.Y. | | Deposit date: | 2018-01-25 | | Release date: | 2019-06-12 | | Method: | X-RAY DIFFRACTION (1.87 Å) | | Cite: | structure of sfYFP48S95C66BPA at 1.95 Angstroms resolution
To Be Published
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5X20
 | | The ternary structure of D-mandelate dehydrogenase with NADH and anilino(oxo)acetate | | Descriptor: | 2-dehydropantoate 2-reductase, 2-oxidanylidene-2-phenylazanyl-ethanoic acid, GLYCEROL, ... | | Authors: | Furukawa, N, Miyanaga, A, Nakajima, M, Taguchi, H. | | Deposit date: | 2017-01-29 | | Release date: | 2017-04-05 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | The ternary complex structure of d-mandelate dehydrogenase with NADH and anilino(oxo)acetate.
Biochem. Biophys. Res. Commun., 486, 2017
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5W1B
 | | Tryptophan indole-lyase | | Descriptor: | POTASSIUM ION, Tryptophanase | | Authors: | Phillips, R.S, Wood, Z.A. | | Deposit date: | 2017-06-02 | | Release date: | 2018-06-06 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The crystal structure of Proteus vulgaris tryptophan indole-lyase complexed with oxindolyl-L-alanine: implications for the reaction mechanism.
Acta Crystallogr D Struct Biol, 74, 2018
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5W19
 | | Tryptophan indole-lyase complex with oxindolyl-L-alanine | | Descriptor: | 1-carboxy-1-{[(E)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]azaniumyl}-2-[(3R)-2-oxo-2,3-dihydro-1H-indol-3-yl]ethan-1-ide, POTASSIUM ION, Tryptophanase | | Authors: | Phillips, R.S, Wood, Z.A. | | Deposit date: | 2017-06-02 | | Release date: | 2018-06-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | The crystal structure of Proteus vulgaris tryptophan indole-lyase complexed with oxindolyl-L-alanine: implications for the reaction mechanism.
Acta Crystallogr D Struct Biol, 74, 2018
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5VFD
 | | Diazabicyclooctenone ETX2514 bound to Class D beta lactamase OXA-24 from A. baumannii | | Descriptor: | (2S,5R)-1-formyl-4-methyl-5-[(sulfooxy)amino]-1,2,5,6-tetrahydropyridine-2-carboxamide, (2S,5R)-4-methyl-7-oxo-6-(sulfooxy)-1,6-diazabicyclo[3.2.1]oct-3-ene-2-carboxamide, Beta-lactamase, ... | | Authors: | Olivier, N.B, Lahiri, S. | | Deposit date: | 2017-04-07 | | Release date: | 2017-06-07 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | ETX2514 is a broad-spectrum beta-lactamase inhibitor for the treatment of drug-resistant Gram-negative bacteria including Acinetobacter baumannii.
Nat Microbiol, 2, 2017
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5VOH
 | | Crystal structure of engineered water-forming NADPH oxidase (TPNOX) bound to NADPH. The G159A, D177A, A178R, M179S, P184R mutant of LbNOX. | | Descriptor: | 1,2-ETHANEDIOL, CHLORIDE ION, FLAVIN-ADENINE DINUCLEOTIDE, ... | | Authors: | Cracan, V, Grabarek, Z. | | Deposit date: | 2017-05-02 | | Release date: | 2017-08-02 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (2.302 Å) | | Cite: | A genetically encoded tool for manipulation of NADP(+)/NADPH in living cells.
Nat. Chem. Biol., 13, 2017
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5XP5
 | | C-Src in complex with ATP-Chf | | Descriptor: | MAGNESIUM ION, Proto-oncogene tyrosine-protein kinase Src, [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-[(S)-fluoranyl-[oxidanyl(phosphonooxy)phosphoryl]methyl]phosphinic acid | | Authors: | Duan, Y, Guo, M, Dai, S, Chen, L, Chen, Y. | | Deposit date: | 2017-06-01 | | Release date: | 2018-02-07 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.101 Å) | | Cite: | Remarkably Stereospecific Utilization of ATP alpha , beta-Halomethylene Analogues by Protein Kinases.
J. Am. Chem. Soc., 139, 2017
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5Z6S
 | | Crystal structure of the PPARgamma-LBD complexed with compound DS-6930 | | Descriptor: | 3-[[6-(3,5-dimethylpyridin-2-yl)oxy-1-methyl-benzimidazol-2-yl]methoxy]benzoic acid, CHLORIDE ION, Peptide from Peroxisome proliferator-activated receptor gamma coactivator 1-alpha, ... | | Authors: | Matsui, Y, Hanzawa, H. | | Deposit date: | 2018-01-25 | | Release date: | 2018-10-17 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Discovery of DS-6930, a potent selective PPAR gamma modulator. Part II: Lead optimization.
Bioorg. Med. Chem., 26, 2018
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