6ZSX
 
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6ZSW
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3OLD
 | | Crystal structure of alpha-amylase in complex with acarviostatin I03 | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 6-AMINO-4-HYDROXYMETHYL-CYCLOHEX-4-ENE-1,2,3-TRIOL, ... | | Authors: | Qin, X, Ren, L. | | Deposit date: | 2010-08-26 | | Release date: | 2011-04-13 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structures of human pancreatic alpha-amylase in complex with acarviostatins: Implications for drug design against type II diabetes
J.Struct.Biol., 174, 2011
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8HBK
 | | The crystal structure of SARS-CoV-2 3CL protease in complex with Ensitrelvir | | Descriptor: | 3C-like proteinase nsp5, 6-[(6-chloranyl-2-methyl-indazol-5-yl)amino]-3-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1-[[2,4,5-tris(fluoranyl)phenyl]methyl]-1,3,5-triazine-2,4-dione | | Authors: | Lin, M. | | Deposit date: | 2022-10-29 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.8 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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8H7K
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8H7W
 | | Crystal structure of SARS-CoV-2 main protease (Mpro) Mutant (S144A) in complex with protease inhibitor Nirmatrelvir | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-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 | | Authors: | Lin, M, Liu, X. | | Deposit date: | 2022-10-21 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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8H6N
 | | Crystal structure of SARS-CoV-2 main protease (Mpro) Mutant (T21I) in complex with protease inhibitor Nirmatrelvir | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-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, 2-(diethylamino)-N-(2,6-dimethylphenyl)ethanamide, 3C-like proteinase nsp5 | | Authors: | Lin, M, Liu, X. | | Deposit date: | 2022-10-18 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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8H82
 | | Crystal structure of SARS-CoV-2 main protease (Mpro) Mutant (E166V) in complex with protease inhibitor Nirmatrelvir | | Descriptor: | (1R,2S,5S)-N-{(1E,2S)-1-imino-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 | | Authors: | Lin, M, Liu, X. | | Deposit date: | 2022-10-21 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.93 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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8H6I
 | | The crystal structure of SARS-CoV-2 3C-like protease Double Mutant (L50F and E166V) in complex with a traditional Chinese Medicine Inhibitors | | Descriptor: | (1beta,6beta,7beta,8alpha,9beta,10alpha,13alpha,14R,16beta)-1,6,7,14-tetrahydroxy-7,20-epoxykauran-15-one, 3C-like proteinase nsp5 | | Authors: | Lin, M, Liu, X. | | Deposit date: | 2022-10-17 | | Release date: | 2023-10-11 | | Last modified: | 2023-10-25 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Molecular mechanisms of SARS-CoV-2 resistance to nirmatrelvir.
Nature, 622, 2023
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7BW6
 | | Varicella-zoster virus capsid | | Descriptor: | Major capsid protein, Small capsomere-interacting protein, Triplex capsid protein 1, ... | | Authors: | Wang, P.Y, Qi, J.X, Liu, C.C, Sun, J.Q. | | Deposit date: | 2020-04-13 | | Release date: | 2020-09-23 | | Last modified: | 2020-10-07 | | Method: | ELECTRON MICROSCOPY (3.7 Å) | | Cite: | Cryo-EM structure of the varicella-zoster virus A-capsid.
Nat Commun, 11, 2020
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5BJS
 | | Apo ctPRC2 in an autoinhibited state | | Descriptor: | Histone-lysine N-methyltransferase EZH2, Polycomb protein SUZ12, Polycomb Protein EED, ... | | Authors: | Bratkowski, M.A, Liu, X. | | Deposit date: | 2016-10-22 | | Release date: | 2017-06-14 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.189 Å) | | Cite: | Polycomb repressive complex 2 in an autoinhibited state.
J. Biol. Chem., 292, 2017
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5UBR
 | | CRYSTAL STRUCTURE OF PI3K ALPHA IN COMPLEX WITH A 7-(3-(PIPERAZIN-1-YL)PHENYL)PYRROLO[2,1-F][1,2,4] TRIAZIN-4-AMINE DERIVIATINE | | Descriptor: | 1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Sack, J.S. | | Deposit date: | 2016-12-21 | | Release date: | 2017-02-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Discovery of 7-(3-(piperazin-1-yl)phenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine derivatives as highly potent and selective PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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6A6J
 | | Crystal structure of Zebra fish Y-box protein1 (YB-1) Cold-shock domain in complex with 6mer m5C RNA | | Descriptor: | RNA (5'-R(P*CP*AP*UP*(5MC)P*U)-3'), ZINC ION, Zebra fish Y-box protein1 (YB-1) | | Authors: | Zhang, M.M, Wu, B.X, Huang, Y, Ma, J.B. | | Deposit date: | 2018-06-28 | | Release date: | 2019-06-19 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.255 Å) | | Cite: | RNA 5-Methylcytosine Facilitates the Maternal-to-Zygotic Transition by Preventing Maternal mRNA Decay.
Mol.Cell, 75, 2019
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5UBT
 | | CRYSTAL STRUCTURE OF PI3K DELTA IN COMPLEX WITH A 7-(3-(PIPERAZIN-1-YL)PHENYL)PYRROLO[2,1-F][1,2,4] TRIAZIN-4-AMINE DERIVIATINE | | Descriptor: | 1-[4-(3-{4-amino-5-[1-(oxan-4-yl)-1H-pyrazol-5-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl}phenyl)piperazin-1-yl]ethan-1-one, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform | | Authors: | Sack, J.S. | | Deposit date: | 2016-12-21 | | Release date: | 2017-02-08 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.83 Å) | | Cite: | Discovery of 7-(3-(piperazin-1-yl)phenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine derivatives as highly potent and selective PI3K delta inhibitors.
Bioorg. Med. Chem. Lett., 27, 2017
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5UF7
 | | CRYSTAL STRUCTURE OF MUNC13-1 MUN DOMAIN | | Descriptor: | Protein unc-13 homolog A | | Authors: | Tomchick, D.R, Rizo, J, Xu, J. | | Deposit date: | 2017-01-03 | | Release date: | 2017-02-15 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.896 Å) | | Cite: | Mechanistic insights into neurotransmitter release and presynaptic plasticity from the crystal structure of Munc13-1 C1C2BMUN.
Elife, 6, 2017
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4FFW
 | | Crystal Structure of Dipeptidyl Peptidase IV (DPP4, DPP-IV, CD26) in Complex with Fab + sitagliptin | | Descriptor: | (2R)-4-OXO-4-[3-(TRIFLUOROMETHYL)-5,6-DIHYDRO[1,2,4]TRIAZOLO[4,3-A]PYRAZIN-7(8H)-YL]-1-(2,4,5-TRIFLUOROPHENYL)BUTAN-2-A MINE, Dipeptidyl peptidase 4, Fab heavy chain, ... | | Authors: | Wang, Z, Sudom, A, Walker, N.P, Min, X. | | Deposit date: | 2012-06-01 | | Release date: | 2012-12-12 | | Last modified: | 2021-05-19 | | Method: | X-RAY DIFFRACTION (2.9 Å) | | Cite: | An Inhibitory Antibody Against DPP IV Improves Glucose Tolerance in vivo - Validation of Large Molecule Approach for DPP IV Inhibition
To be published
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2OC7
 | | Structure of Hepatitis C Viral NS3 protease domain complexed with NS4A peptide and ketoamide SCH571696 | | Descriptor: | BETA-MERCAPTOETHANOL, Hepatitis C Virus, TERT-BUTYL {(1S)-2-[(1R,2S,5R)-2-({[(1S)-3-AMINO-1-(CYCLOBUTYLMETHYL)-2,3-DIOXOPROPYL]AMINO}CARBONYL)-7,7-DIMETHYL-6-OXA-3-AZABICYCLO[3.2.0]HEPT-3-YL]-1-CYCLOHEXYL-2-OXOETHYL}CARBAMATE, ... | | Authors: | Prongay, A.J, Guo, Z, Yao, N, Fischmann, T, Strickland, C, Myers Jr, J, Weber, P.C, Malcolm, B, Beyer, B.M, Ingram, R, Pichardo, J, Hong, Z, Prosise, W.W, Ramanathan, L, Taremi, S.S, Yarosh-Tomaine, T, Zhang, R, Senior, M, Yang, R, Arasappan, A, Bennett, F, Bogen, S.F, Chen, K, Jao, E, Liu, Y, Love, R.G, Saksena, A.K, Venkatraman, S, Girijavallabhan, V, Njoroge, F.G, Madison, V. | | Deposit date: | 2006-12-20 | | Release date: | 2007-07-31 | | Last modified: | 2023-08-30 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Discovery of the HCV NS3/4A protease inhibitor (1R,5S)-N-[3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl]-3- [2(S)-[[[(1,1-dimethylethyl)amino]carbonyl]amino]-3,3-dimethyl-1-oxobutyl]- 6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2(S)-carboxamide (Sch 503034) II. Key steps in structure-based optimization.
J.Med.Chem., 50, 2007
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6M03
 | | The crystal structure of COVID-19 main protease in apo form | | Descriptor: | 3C-like proteinase | | Authors: | Zhang, B, Zhao, Y, Jin, Z, Liu, X, Yang, H, Rao, Z. | | Deposit date: | 2020-02-19 | | Release date: | 2020-03-11 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Structural basis for replicase polyprotein cleavage and substrate specificity of main protease from SARS-CoV-2.
Proc.Natl.Acad.Sci.USA, 119, 2022
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6RBC
 | | X-ray structure of human glutamate carboxypeptidase II (GCPII) in complex with a inhibitor KB1157 | | Descriptor: | (2~{S})-2-[[(2~{R})-2-[4-[(4-iodophenyl)carbonylamino]butanoylamino]-3-oxidanyl-3-oxidanylidene-propyl]carbamoylamino]pentanedioic acid, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Barinka, C, Kutil, Z. | | Deposit date: | 2019-04-10 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.77 Å) | | Cite: | Novel beta- and gamma-Amino Acid-Derived Inhibitors of Prostate-Specific Membrane Antigen.
J.Med.Chem., 63, 2020
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2BYG
 | | 2nd PDZ Domain of Discs Large Homologue 2 | | Descriptor: | CHANNEL ASSOCIATED PROTEIN OF SYNAPSE-110 | | Authors: | Elkins, J.M, Schoch, G.A, Smee, C.E.A, Berridge, G, Salah, E, Sundstrom, M, Edwards, A, Arrowsmith, C, Weigelt, J, Doyle, D.A, Structural Genomics Consortium (SGC) | | Deposit date: | 2005-08-01 | | Release date: | 2005-08-04 | | Last modified: | 2023-12-13 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Structure of Pick1 and Other Pdz Domains Obtained with the Help of Self-Binding C-Terminal Extensions.
Protein Sci., 16, 2007
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7SNI
 | | Structure of G6PD-D200N tetramer bound to NADP+ and G6P | | Descriptor: | 6-O-phosphono-beta-D-glucopyranose, Glucose-6-phosphate 1-dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Wei, X, Marmorstein, R. | | Deposit date: | 2021-10-28 | | Release date: | 2022-07-13 | | Last modified: | 2022-08-03 | | Method: | ELECTRON MICROSCOPY (2.5 Å) | | Cite: | Allosteric role of a structural NADP + molecule in glucose-6-phosphate dehydrogenase activity.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7SNH
 | | Structure of G6PD-D200N tetramer bound to NADP+ | | Descriptor: | Glucose-6-phosphate 1-dehydrogenase, NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE | | Authors: | Wei, X, Marmorstein, R. | | Deposit date: | 2021-10-28 | | Release date: | 2022-07-13 | | Last modified: | 2022-08-03 | | Method: | ELECTRON MICROSCOPY (2.2 Å) | | Cite: | Allosteric role of a structural NADP + molecule in glucose-6-phosphate dehydrogenase activity.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7SNG
 | | structure of G6PD-WT tetramer | | Descriptor: | Glucose-6-phosphate 1-dehydrogenase | | Authors: | Wei, X, Marmorstein, R. | | Deposit date: | 2021-10-28 | | Release date: | 2022-07-13 | | Last modified: | 2022-08-03 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Allosteric role of a structural NADP + molecule in glucose-6-phosphate dehydrogenase activity.
Proc.Natl.Acad.Sci.USA, 119, 2022
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7SNF
 | | Structure of G6PD-WT dimer | | Descriptor: | Glucose-6-phosphate 1-dehydrogenase | | Authors: | Wei, X, Marmorstein, R. | | Deposit date: | 2021-10-28 | | Release date: | 2022-07-13 | | Last modified: | 2022-08-03 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Allosteric role of a structural NADP + molecule in glucose-6-phosphate dehydrogenase activity.
Proc.Natl.Acad.Sci.USA, 119, 2022
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5BPE
 | | Crystal structure of EV71 3Cpro in complex with a potent and selective Inhibitor | | Descriptor: | (2~{S})-~{N}-[(1~{R},2~{S})-1-cyano-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-3-phenyl-2-[[(~{E})-3-phenylprop-2-enoyl]amino]propanamide, EV71 3Cpro | | Authors: | Luqing, S, Yin, Z. | | Deposit date: | 2015-05-28 | | Release date: | 2015-11-25 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Cyanohydrin as an Anchoring Group for Potent and Selective Inhibitors of Enterovirus 71 3C Protease
J.Med.Chem., 58, 2015
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