6BAG
 
 | | Lactate Dehydrogenase in complex with inhibitor (R)-5-((2-chlorophenyl)thio)-6'-((4-fluorophenyl)amino)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one | | Descriptor: | (2R)-5-[(2-chlorophenyl)sulfanyl]-6'-[(4-fluorophenyl)amino]-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro[2,2'-bipyridin]-6(1H)-one, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, L-lactate dehydrogenase A chain, ... | | Authors: | Ultsch, M, Eigenbrot, C. | | Deposit date: | 2017-10-12 | | Release date: | 2018-10-17 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
|
|
6BB0
 | |
6BAZ
 | | Lactate Dehydrogenase in complex with inhibitor (S)-5-((2-chlorophenyl)thio)-6'-((4-fluorophenyl)amino)-4-hydroxy-2-(thiophen-3-yl)-2,3-dihydro-[2,2'-bipyridin]-6(1H)-one | | Descriptor: | (3S,6S)-3-[(2-chlorophenyl)sulfanyl]-6-{6-[(4-fluorophenyl)amino]pyridin-2-yl}-6-(thiophen-3-yl)piperidine-2,4-dione, 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, L-lactate dehydrogenase A chain, ... | | Authors: | Ultsch, M, Eigenbrot, C. | | Deposit date: | 2017-10-16 | | Release date: | 2018-10-24 | | Last modified: | 2023-11-15 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Structure-guided optimization and in vivo activities of hydroxylactone and hydroxylactam Inhibitors of Human Lactate Dehydrogenase
To Be Published
|
|
6BAD
 | |
7YVL
 | | Omicron BA.4/5 SARS-CoV-2 S RBD in complex with TH272 Fab | | Descriptor: | Spike glycoprotein, TH272 Fab heavy chain, TH272 Fab light chain | | Authors: | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | | Deposit date: | 2022-08-19 | | Release date: | 2023-06-28 | | Method: | ELECTRON MICROSCOPY (3.3 Å) | | Cite: | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
|
|
7YVF
 | | Omicron BA.4/5 SARS-CoV-2 S RBD in complex with TH027 Fab | | Descriptor: | Spike glycoprotein, TH027 Fab heavy chain, TH027 Fab light chain | | Authors: | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | | Deposit date: | 2022-08-19 | | Release date: | 2023-06-28 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
|
|
7YVM
 | | Omicron BA.4/5 SARS-CoV-2 S RBD in complex with TH272 Fab | | Descriptor: | Spike glycoprotein, TH281 Fab heavy chain, TH281 Fab light chain | | Authors: | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | | Deposit date: | 2022-08-19 | | Release date: | 2023-06-28 | | Method: | ELECTRON MICROSCOPY (3.5 Å) | | Cite: | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
|
|
7YVH
 | | Omicron BA.4/5 SARS-CoV-2 S RBD in complex with TH132 Fab | | Descriptor: | Spike glycoprotein, TH132 Fab heavy chain, TH132 Fab light chain | | Authors: | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | | Deposit date: | 2022-08-19 | | Release date: | 2023-06-28 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
|
|
7YVJ
 | | Omicron BA.4/5 SARS-CoV-2 S RBD in complex with TH236 Fab | | Descriptor: | Spike glycoprotein, TH236 Fab heavy chain, TH236 Fab light chain | | Authors: | Guo, Y, Zhang, G, Liang, J, Liu, F, Rao, Z. | | Deposit date: | 2022-08-19 | | Release date: | 2023-06-28 | | Method: | ELECTRON MICROSCOPY (3.6 Å) | | Cite: | Discovery and characterization of potent pan-variant SARS-CoV-2 neutralizing antibodies from individuals with Omicron breakthrough infection.
Nat Commun, 14, 2023
|
|
6JDD
 | | Crystal structure of the cypemycin decarboxylase CypD. | | Descriptor: | Cypemycin cysteine dehydrogenase (decarboxylating), DI(HYDROXYETHYL)ETHER, FLAVIN-ADENINE DINUCLEOTIDE | | Authors: | Zhang, Q, Yuan, H. | | Deposit date: | 2019-02-01 | | Release date: | 2019-03-06 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Convergent evolution of the Cys decarboxylases involved in aminovinyl-cysteine (AviCys) biosynthesis.
FEBS Lett., 593, 2019
|
|
4TN2
 | | NS5b in complex with lactam-thiophene carboxylic acids | | Descriptor: | 3-[(2R)-2-cyclohexyl-5-oxopyrrolidin-1-yl]-5-phenylthiophene-2-carboxylic acid, Genome polyprotein | | Authors: | Chopra, R. | | Deposit date: | 2014-06-02 | | Release date: | 2014-09-17 | | Last modified: | 2023-12-27 | | Method: | X-RAY DIFFRACTION (2.7 Å) | | Cite: | Design and synthesis of lactam-thiophene carboxylic acids as potent hepatitis C virus polymerase inhibitors.
Bioorg.Med.Chem.Lett., 24, 2014
|
|
5KZO
 | |
5UL1
 | | The co-structure of 3-amino-6-(4-((1-(dimethylamino)propan-2-yl)sulfonyl)phenyl)-N-phenylpyrazine-2-carboxamide and a rationally designed PI3K-alpha mutant that mimics ATR | | Descriptor: | 3-amino-6-(4-{[(2S)-1-(dimethylamino)propan-2-yl]sulfonyl}phenyl)-N-phenylpyrazine-2-carboxamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Knapp, M.S, Elling, R.A, Mamo, M. | | Deposit date: | 2017-01-23 | | Release date: | 2017-05-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors.
J. Mol. Biol., 429, 2017
|
|
5UKJ
 | | The co-structure of N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3- b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5- a]pyrazin-3-yl]benzenesulfonamide and a rationally designed PI3K-alpha mutant that mimics ATR | | Descriptor: | N,N-dimethyl-4-[(6R)-6-methyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Knapp, M.S, Elling, R.A, Mamo, M. | | Deposit date: | 2017-01-23 | | Release date: | 2017-05-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors.
J. Mol. Biol., 429, 2017
|
|
5UK8
 | | The co-structure of (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine and a rationally designed PI3K-alpha mutant that mimics ATR | | Descriptor: | (R)-4-(6-(1-(cyclopropylsulfonyl)cyclopropyl)-2-(1H-indol-4-yl)pyrimidin-4-yl)-3-methylmorpholine, Phosphatidylinositol 3-kinase regulatory subunit alpha, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform | | Authors: | Knapp, M.S, Mamo, M, Elling, R.A. | | Deposit date: | 2017-01-20 | | Release date: | 2017-06-14 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Rationally Designed PI3K alpha Mutants to Mimic ATR and Their Use to Understand Binding Specificity of ATR Inhibitors.
J. Mol. Biol., 429, 2017
|
|
7X7D
 | | SARS-CoV-2 Delta RBD and Nb22 | | Descriptor: | Nb22, Spike protein S1 | | Authors: | Wang, Y, Ye, S. | | Deposit date: | 2022-03-09 | | Release date: | 2022-04-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.92 Å) | | Cite: | Short-Term Instantaneous Prophylaxis and Efficient Treatment Against SARS-CoV-2 in hACE2 Mice Conferred by an Intranasal Nanobody (Nb22).
Front Immunol, 13, 2022
|
|
7X7E
 | | SARS-CoV-2 RBD and Nb22 | | Descriptor: | Nb22, Spike protein S1, TETRAETHYLENE GLYCOL | | Authors: | Wang, Y, Ye, S. | | Deposit date: | 2022-03-09 | | Release date: | 2022-04-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.67 Å) | | Cite: | Short-Term Instantaneous Prophylaxis and Efficient Treatment Against SARS-CoV-2 in hACE2 Mice Conferred by an Intranasal Nanobody (Nb22).
Front Immunol, 13, 2022
|
|
8HZT
 | |
8HZQ
 | | Bacillus subtilis SepF protein assembly (wild type) | | Descriptor: | Cell division protein SepF | | Authors: | Liu, W. | | Deposit date: | 2023-01-09 | | Release date: | 2024-02-14 | | Last modified: | 2024-05-15 | | Method: | SOLID-STATE NMR | | Cite: | Molecular basis for curvature formation in SepF polymerization.
Proc.Natl.Acad.Sci.USA, 121, 2024
|
|
7WOH
 | | SARS-CoV-2 3CLpro | | Descriptor: | (2S)-4-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(2S)-3-phenyl-2-[[(E)-3-phenylprop-2-enoyl]amino]propanoyl]amino]pentanamide, 3C-like proteinase | | Authors: | Wang, Y, Ye, S. | | Deposit date: | 2022-01-21 | | Release date: | 2022-04-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Discovery of SARS-CoV-2 3CL Pro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein-Ligand Interactions.
Int J Mol Sci, 23, 2022
|
|
7WO1
 | | Discovery of SARS-CoV-2 3CLpro peptidomimetic inhibitors through H41-specific protein-ligand interactions | | Descriptor: | 3C-like proteinase, N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]cyclohexanecarboxamide | | Authors: | Wang, Y, Ye, S. | | Deposit date: | 2022-01-20 | | Release date: | 2022-04-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Discovery of SARS-CoV-2 3CL Pro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein-Ligand Interactions.
Int J Mol Sci, 23, 2022
|
|
7WOF
 | | SARS-CoV-2 3CLpro | | Descriptor: | (2S,3S)-3-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]pentanamide, 3C-like proteinase | | Authors: | Wang, Y, Ye, S. | | Deposit date: | 2022-01-21 | | Release date: | 2022-04-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.72 Å) | | Cite: | Discovery of SARS-CoV-2 3CL Pro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein-Ligand Interactions.
Int J Mol Sci, 23, 2022
|
|
7WO3
 | | SARS-CoV-2 3CLpro | | Descriptor: | (2S)-2-[[(2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-3-methyl-butanoyl]amino]-4-methyl-N-[(2S)-1-oxidanylidene-3-[(3S)-2-oxidanylidenepiperidin-3-yl]propan-2-yl]pentanamide, 3C-like proteinase | | Authors: | Wang, Y, Ye, S. | | Deposit date: | 2022-01-20 | | Release date: | 2022-04-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.01 Å) | | Cite: | Discovery of SARS-CoV-2 3CL Pro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein-Ligand Interactions.
Int J Mol Sci, 23, 2022
|
|
7WO2
 | | SARS-CoV-2 3CLPro Peptidomimetic Inhibitor TPM5 | | Descriptor: | 3C-like proteinase, N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxidanylidene-1-[[(2S)-1-oxidanylidene-3-[(3S}-2-oxidanylidenepiperidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-1-oxidanylidene-butan-2-yl]furan-2-carboxamide | | Authors: | Wang, Y, Ye, S. | | Deposit date: | 2022-01-20 | | Release date: | 2022-12-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.96 Å) | | Cite: | Discovery of SARS-CoV-2 3CL Pro Peptidomimetic Inhibitors through the Catalytic Dyad Histidine-Specific Protein-Ligand Interactions.
Int J Mol Sci, 23, 2022
|
|
7XEY
 | | EDS1-PAD4 complexed with pRib-ADP | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 5-O-phosphono-beta-D-ribofuranose, ADENOSINE-5'-DIPHOSPHATE, ... | | Authors: | Huang, S, Jia, A, Xiao, Y. | | Deposit date: | 2022-03-31 | | Release date: | 2022-07-13 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.29 Å) | | Cite: | Identification and receptor mechanism of TIR-catalyzed small molecules in plant immunity.
Science, 377, 2022
|
|
