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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7YP0
 | | Crystal structure of CtGST | | Descriptor: | Glutathione S-transferase | | Authors: | Yang, J, Fan, J.P, Lei, X.G. | | Deposit date: | 2022-08-02 | | Release date: | 2024-02-07 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Enzymatic Degradation of Deoxynivalenol with the Engineered Detoxification Enzyme Fhb7.
Jacs Au, 4, 2024
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7SDC
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MI-09 | | Descriptor: | (1R,2S,5S)-N-{(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}-6,6-dimethyl-3-{[4-(trifluoromethoxy)phenoxy]acetyl}-3-azabicyclo[3.1.0]hexane-2-carboxamide, 3C-like proteinase | | Authors: | Yang, K.S, Liu, W.R. | | Deposit date: | 2021-09-29 | | Release date: | 2022-11-09 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A Systematic Survey of Reversibly Covalent Dipeptidyl Inhibitors of the SARS-CoV-2 Main Protease.
J.Med.Chem., 66, 2023
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7SDA
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI49 | | Descriptor: | 3C-like proteinase, N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4,4-dimethyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide | | Authors: | Yang, K.S, Liu, W.R. | | Deposit date: | 2021-09-29 | | Release date: | 2022-11-09 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A Systematic Survey of Reversibly Covalent Dipeptidyl Inhibitors of the SARS-CoV-2 Main Protease.
J.Med.Chem., 66, 2023
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7SD9
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI48 | | Descriptor: | 3C-like proteinase, N-[(2S)-1-({(2S)-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl}amino)-4,4-dimethyl-1-oxopentan-2-yl]-1H-indole-2-carboxamide | | Authors: | Yang, K.S, Liu, W.R. | | Deposit date: | 2021-09-29 | | Release date: | 2022-11-09 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | A Systematic Survey of Reversibly Covalent Dipeptidyl Inhibitors of the SARS-CoV-2 Main Protease.
J.Med.Chem., 66, 2023
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7SH7
 | | Structure of the SARS-CoV-2 main protease in complex with inhibitor MPI87 | | Descriptor: | 3C-like proteinase nsp5, benzyl [(2S,3R)-3-tert-butoxy-1-{[(2S)-3-cyclohexyl-1-oxo-1-(2-{[(3S)-2-oxopyrrolidin-3-yl]methyl}-2-propanoylhydrazinyl)propan-2-yl]amino}-1-oxobutan-2-yl]carbamate (non-preferred name) | | Authors: | Blankenship, L.R, Yang, K.S, Liu, W.R. | | Deposit date: | 2021-10-08 | | Release date: | 2023-04-12 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | An Azapeptide Platform in Conjunction with Covalent Warheads to Uncover High-Potency Inhibitors for SARS-CoV-2 Main Protease.
Biorxiv, 2023
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3BM3
 | | Restriction endonuclease PspGI-substrate DNA complex | | Descriptor: | CITRIC ACID, DNA (5'-D(*CP*AP*TP*CP*CP*AP*GP*GP*TP*AP*C)-3'), DNA (5'-D(*GP*GP*TP*AP*CP*CP*TP*GP*GP*AP*T)-3'), ... | | Authors: | Szczepanowski, R.H, Carpenter, M, Czapinska, H, Tamulaitis, G, Siksnys, V, Bhagwat, A, Bochtler, M. | | Deposit date: | 2007-12-12 | | Release date: | 2008-09-16 | | Last modified: | 2021-10-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | A direct crystallographic demonstration that Type II restriction endonuclease PspGI flips nucleotides
To be Published
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8W41
 | | Cryo-EM structure of Myosin VI in the autoinhibited state | | Descriptor: | ADENOSINE-5'-DIPHOSPHATE, CALCIUM ION, Calmodulin-1, ... | | Authors: | Niu, F, Wei, Z. | | Deposit date: | 2023-08-23 | | Release date: | 2024-02-21 | | Last modified: | 2024-05-08 | | Method: | ELECTRON MICROSCOPY (3.54 Å) | | Cite: | Autoinhibition and activation of myosin VI revealed by its cryo-EM structure.
Nat Commun, 15, 2024
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5KQ5
 | | AMPK bound to allosteric activator | | Descriptor: | 5'-AMP-activated protein kinase catalytic subunit alpha-1, 5'-AMP-activated protein kinase subunit beta-1, 5'-AMP-activated protein kinase subunit gamma-1, ... | | Authors: | Calabrese, M.F, Kurumbail, R.G. | | Deposit date: | 2016-07-05 | | Release date: | 2016-08-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (3.41 Å) | | Cite: | Discovery and Preclinical Characterization of 6-Chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic Acid (PF-06409577), a Direct Activator of Adenosine Monophosphate-activated Protein Kinase (AMPK), for the Potential Treatment of Diabetic Nephropathy.
J.Med.Chem., 59, 2016
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6KWX
 | | cryo-EM structure of human PA200 | | Descriptor: | INOSITOL HEXAKISPHOSPHATE, Proteasome activator complex subunit 4, [(1~{S},2~{R},3~{R},4~{S},5~{S},6~{R})-2-[oxidanyl(phosphonooxy)phosphoryl]oxy-3,4,5,6-tetraphosphonooxy-cyclohexyl] phosphono hydrogen phosphate | | Authors: | Ouyang, S, Hongxin, G. | | Deposit date: | 2019-09-09 | | Release date: | 2020-04-01 | | Last modified: | 2024-03-27 | | Method: | ELECTRON MICROSCOPY (3.75 Å) | | Cite: | Cryo-EM structures of the human PA200 and PA200-20S complex reveal regulation of proteasome gate opening and two PA200 apertures.
Plos Biol., 18, 2020
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8H7Z
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8H7L
 | | Cryo-EM Structure of SARS-CoV-2 BA.2 Spike protein in complex with BA7535 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BA7535 fab heavt chain, ... | | Authors: | Liu, Z, Yan, A, Gao, Y. | | Deposit date: | 2022-10-20 | | Release date: | 2023-08-30 | | Last modified: | 2024-03-13 | | Method: | ELECTRON MICROSCOPY (2.44 Å) | | Cite: | Identification of a highly conserved neutralizing epitope within the RBD region of diverse SARS-CoV-2 variants.
Nat Commun, 15, 2024
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8K2P
 | | Crystal structure of CtGST-F76A | | Descriptor: | Glutathione S-transferase | | Authors: | Yang, J, Xiao, J.Y, Lei, X.G. | | Deposit date: | 2023-07-13 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Enzymatic Degradation of Deoxynivalenol with the Engineered Detoxification Enzyme Fhb7.
Jacs Au, 4, 2024
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8K2O
 | | Crystal structure of Fhb7-M10 | | Descriptor: | Fhb7-M10 | | Authors: | Yang, J, Lei, X.G, Xiao, J.Y. | | Deposit date: | 2023-07-13 | | Release date: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Enzymatic Degradation of Deoxynivalenol with the Engineered Detoxification Enzyme Fhb7.
Jacs Au, 4, 2024
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4ZJB
 | | Crystal structure of (3R)-Hydroxyacyl-Acyl Carrier Protein Dehydratase(FabZ) in complex with holo-ACP from Helicobacter pylori | | Descriptor: | 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ, 4'-PHOSPHOPANTETHEINE, Acyl carrier protein, ... | | Authors: | Zhang, L, Zhang, L, Shen, X, Jiang, H. | | Deposit date: | 2015-04-29 | | Release date: | 2016-11-02 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.55 Å) | | Cite: | Crystal structure of FabZ-ACP complex reveals a dynamic seesaw-like catalytic mechanism of dehydratase in fatty acid biosynthesis.
Cell Res., 26, 2016
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7JY3
 | | Structure of HbA with compound 23 (PF-07059013) | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 6-{(1S)-1-[(2-amino-6-fluoroquinolin-3-yl)oxy]ethyl}-5-(1H-pyrazol-1-yl)pyridin-2(1H)-one, Hemoglobin subunit alpha, ... | | Authors: | Jasti, J. | | Deposit date: | 2020-08-28 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease.
J.Med.Chem., 64, 2021
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7JXZ
 | | Structure of HbA with compound (S)-4 | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}-5-(3-methyl-1H-pyrazol-4-yl)pyridin-2-amine, CARBON MONOXIDE, ... | | Authors: | Jasti, J. | | Deposit date: | 2020-08-28 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.23 Å) | | Cite: | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease.
J.Med.Chem., 64, 2021
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7JY0
 | | Structure of HbA with compound 9 | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, 2-amino-3-{(1S)-1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]ethoxy}quinoline-6-carboxamide, CARBON MONOXIDE, ... | | Authors: | Jasti, J. | | Deposit date: | 2020-08-28 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease.
J.Med.Chem., 64, 2021
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7JY1
 | | Structure of HbA with compound 19 | | Descriptor: | 1,4,7,10,13,16-HEXAOXACYCLOOCTADECANE, CARBON MONOXIDE, Hemoglobin subunit alpha, ... | | Authors: | Jasti, J. | | Deposit date: | 2020-08-28 | | Release date: | 2021-01-13 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | PF-07059013: A Noncovalent Modulator of Hemoglobin for Treatment of Sickle Cell Disease.
J.Med.Chem., 64, 2021
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4H1M
 | | Crystal structure of PYK2 with the indole 10c | | Descriptor: | 7-({[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]carbamoyl}amino)-N-(propan-2-yl)-1H-indole-2-carboxamide, Protein-tyrosine kinase 2-beta | | Authors: | Han, S. | | Deposit date: | 2012-09-10 | | Release date: | 2012-11-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (1.99 Å) | | Cite: | Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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4H1J
 | | Crystal structure of PYK2 with the pyrazole 13a | | Descriptor: | 1-[3-tert-butyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]-3-[3-(4-methoxy-2-methylphenyl)-1H-pyrazol-5-yl]urea, Protein-tyrosine kinase 2-beta | | Authors: | Han, S. | | Deposit date: | 2012-09-10 | | Release date: | 2012-11-28 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors.
Bioorg.Med.Chem.Lett., 22, 2012
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7WR8
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7WRL
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7WRZ
 | | Local resolution of BD55-5840 Fab and SARS-COV2 Omicron RBD | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BD55-5840H, BD55-5840L, ... | | Authors: | Zhang, Z.Z, Xiao, J.J. | | Deposit date: | 2022-01-28 | | Release date: | 2022-06-22 | | Last modified: | 2022-08-31 | | Method: | ELECTRON MICROSCOPY (3.26 Å) | | Cite: | BA.2.12.1, BA.4 and BA.5 escape antibodies elicited by Omicron infection.
Nature, 608, 2022
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5GJA
 | | Crystal structure of Arabidopsis thaliana ACO2 in complex with 2-PA | | Descriptor: | 1-aminocyclopropane-1-carboxylate oxidase 2, PYRIDINE-2-CARBOXYLIC ACID, ZINC ION | | Authors: | Sun, X.Z, Li, Y.X, He, W.R, Ji, C.G, Xia, P.X, Wang, Y.C, Du, S, Li, H.J, Raikhel, N, Xiao, J.Y, Guo, H.W. | | Deposit date: | 2016-06-28 | | Release date: | 2017-05-10 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Pyrazinamide and derivatives block ethylene biosynthesis by inhibiting ACC oxidase.
Nat Commun, 8, 2017
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