6P84
| E.coli LpxD in complex with compound 2o | Descriptor: | 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, UDP-3-O-(3-hydroxymyristoyl)glucosamine N-acyltransferase | Authors: | Ma, X, Shia, S. | Deposit date: | 2019-06-06 | Release date: | 2019-08-28 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis. Acs Infect Dis., 6, 2020
|
|
6P9R
| E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 6 | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | Authors: | Ma, X, Shia, S, Ornelas, E. | Deposit date: | 2019-06-10 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis. J.Am.Chem.Soc., 142, 2020
|
|
6P9P
| E.coli LpxA in complex with Compound 1 | Descriptor: | 3-[2-(4-methoxyphenyl)-2-oxoethyl]-5,5-diphenylimidazolidine-2,4-dione, Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, ... | Authors: | Ma, X, Shia, S, Ornelas, E. | Deposit date: | 2019-06-10 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis. J.Am.Chem.Soc., 142, 2020
|
|
6P8A
| E.coli LpxD in complex with compound 8.1 | Descriptor: | 2-[4,6-dimethyl-3-(1H-pyrrol-1-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-[3-(morpholin-4-yl)propyl]acetamide, 3-hydroxy-7,7-dimethyl-2-phenyl-4-(thiophen-2-yl)-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, ... | Authors: | Ma, X, Shia, S. | Deposit date: | 2019-06-06 | Release date: | 2019-08-28 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.8 Å) | Cite: | Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis. Acs Infect Dis., 6, 2020
|
|
6P83
| E.coli LpxD in complex with compound 1o | Descriptor: | 4-(2-chlorophenyl)-3-hydroxy-7,7-dimethyl-2-phenyl-2,6,7,8-tetrahydro-5H-pyrazolo[3,4-b]quinolin-5-one, MAGNESIUM ION, UDP-3-O-(3-hydroxymyristoyl)glucosamine N-acyltransferase | Authors: | Ma, X, Shia, S. | Deposit date: | 2019-06-06 | Release date: | 2019-08-28 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.7 Å) | Cite: | Structural and Biological Basis of Small Molecule Inhibition ofEscherichia coliLpxD Acyltransferase Essential for Lipopolysaccharide Biosynthesis. Acs Infect Dis., 6, 2020
|
|
6P9T
| E.coli LpxA in complex with UDP-3-O-(R-3-hydroxymyristoyl)-GlcNAc and Compound 8 | Descriptor: | Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase, DIMETHYL SULFOXIDE, PHOSPHATE ION, ... | Authors: | Ma, X, Shia, S, Ornelas, E. | Deposit date: | 2019-06-10 | Release date: | 2020-03-11 | Last modified: | 2023-10-11 | Method: | X-RAY DIFFRACTION (1.75 Å) | Cite: | Two Distinct Mechanisms of Inhibition of LpxA Acyltransferase Essential for Lipopolysaccharide Biosynthesis. J.Am.Chem.Soc., 142, 2020
|
|
4ZAK
| Crystal structure of the mCD1d/DB06-1/iNKTCR ternary complex | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Antigen-presenting glycoprotein CD1d1, ... | Authors: | Zajonc, D.M, Birkholz, A.M. | Deposit date: | 2015-04-13 | Release date: | 2015-07-01 | Last modified: | 2023-09-27 | Method: | X-RAY DIFFRACTION (2.824 Å) | Cite: | A Novel Glycolipid Antigen for NKT Cells That Preferentially Induces IFN-gamma Production. J Immunol., 195, 2015
|
|
6LZH
| Crystal structure of Alpha/beta hydrolase GrgF from Penicillium sp. sh18 | Descriptor: | GrgF, SODIUM ION | Authors: | Wang, H, Yu, J, Wang, W.G, Matsuda, Y, Yao, M. | Deposit date: | 2020-02-19 | Release date: | 2020-06-24 | Last modified: | 2023-11-29 | Method: | X-RAY DIFFRACTION (1.9 Å) | Cite: | Molecular Basis for the Biosynthesis of an Unusual Chain-Fused Polyketide, Gregatin A. J.Am.Chem.Soc., 142, 2020
|
|
5O9J
| Crystal structure of transcription factor IIB Mja mini-intein | Descriptor: | 1,4-DIETHYLENE DIOXIDE, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, AMMONIUM ION, ... | Authors: | Mikula, K.M, Iwai, H, Zhou, D, Wlodawer, A. | Deposit date: | 2017-06-19 | Release date: | 2017-11-01 | Last modified: | 2024-01-17 | Method: | X-RAY DIFFRACTION (2 Å) | Cite: | Structural Basis for the Persistence of Homing Endonucleases in Transcription Factor IIB Inteins. J. Mol. Biol., 429, 2017
|
|
6DHL
| Bovine glutamate dehydrogenase complexed with epicatechin-3-gallate (ECG) | Descriptor: | (2R,3S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl 3,4,5-trihydroxybenzoate, Glutamate dehydrogenase 1, mitochondrial | Authors: | Smith, T.J. | Deposit date: | 2018-05-20 | Release date: | 2018-07-25 | Method: | X-RAY DIFFRACTION (3.624 Å) | Cite: | Green tea polyphenols control dysregulated glutamate dehydrogenase in transgenic mice by hijacking the ADP activation site. J. Biol. Chem., 286, 2011
|
|
8IMF
| Human cGAS catalytic domain bound with baicalein | Descriptor: | 5,6,7-trihydroxy-2-phenyl-4H-chromen-4-one, Cyclic GMP-AMP synthase, ZINC ION | Authors: | Zhao, W.F, Xu, Y.C. | Deposit date: | 2023-03-06 | Release date: | 2024-01-03 | Method: | X-RAY DIFFRACTION (2.4 Å) | Cite: | Discovery of novel cGAS inhibitors based on natural flavonoids. Bioorg.Chem., 140, 2023
|
|
8IME
| Human cGAS catalytic domain bound with baicalin | Descriptor: | 5,6-dihydroxy-4-oxo-2-phenyl-4H-chromen-7-yl beta-D-glucopyranosiduronic acid, Cyclic GMP-AMP synthase, ZINC ION | Authors: | Zhao, W.F, Xu, Y.C. | Deposit date: | 2023-03-06 | Release date: | 2024-01-03 | Method: | X-RAY DIFFRACTION (2.63 Å) | Cite: | Discovery of novel cGAS inhibitors based on natural flavonoids. Bioorg.Chem., 140, 2023
|
|
7XDA
| |
7XDB
| Cryo-EM structure of SARS-CoV-2 Omicron Spike protein in complex with BA7208 fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BA7208 fab, ... | Authors: | Liu, Z, Liu, S, Gao, Y.Z. | Deposit date: | 2022-03-26 | Release date: | 2023-03-01 | Method: | ELECTRON MICROSCOPY (2.62 Å) | Cite: | Biparatopic antibody BA7208/7125 effectively neutralizes SARS-CoV-2 variants including Omicron BA.1-BA.5. Cell Discov, 9, 2023
|
|
7XCZ
| |
7XDK
| Cryo-EM structure of SARS-CoV-2 Delta Spike protein in complex with BA7054 and BA7125 fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BA7054 fab, ... | Authors: | Liu, Z, Lui, S, Gao, Y. | Deposit date: | 2022-03-27 | Release date: | 2023-03-01 | Method: | ELECTRON MICROSCOPY (3.2 Å) | Cite: | Biparatopic antibody BA7208/7125 effectively neutralizes SARS-CoV-2 variants including Omicron BA.1-BA.5. Cell Discov, 9, 2023
|
|
7XDL
| Cryo-EM structure of SARS-CoV-2 Delta Spike protein in complex with BA7208 and BA7125 fab | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, BA7125 fab, ... | Authors: | Liu, Z, Liu, S, Yuanzhu, G. | Deposit date: | 2022-03-27 | Release date: | 2023-03-15 | Method: | ELECTRON MICROSCOPY (3.08 Å) | Cite: | Biparatopic antibody BA7208/7125 effectively neutralizes SARS-CoV-2 variants including Omicron BA.1-BA.5. Cell Discov, 9, 2023
|
|
1HTV
| |
6L0X
| The First Tudor Domain of PHF20L1 | Descriptor: | CITRIC ACID, GLYCEROL, PHD finger protein 20-like protein 1 | Authors: | Lv, M.Q, Gao, J. | Deposit date: | 2019-09-27 | Release date: | 2020-09-23 | Last modified: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.3 Å) | Cite: | Conformational Selection in Ligand Recognition by the First Tudor Domain of PHF20L1. J Phys Chem Lett, 11, 2020
|
|
8I4S
| the complex structure of SARS-CoV-2 Mpro with D8 | Descriptor: | 3-(4-fluoranyl-3-methyl-phenyl)-2-(2-methylpropyl)-5,6,7-tris(oxidanyl)quinazolin-4-one, ORF1a polyprotein | Authors: | Lu, M. | Deposit date: | 2023-01-21 | Release date: | 2023-11-29 | Method: | X-RAY DIFFRACTION (2.2 Å) | Cite: | Discovery of quinazolin-4-one-based non-covalent inhibitors targeting the severe acute respiratory syndrome coronavirus 2 main protease (SARS-CoV-2 M pro ). Eur.J.Med.Chem., 257, 2023
|
|
3IR2
| |
6J7V
| |
8K4H
| Crystal structure of PDE4D complexed with benzbromarone | Descriptor: | 1,2-ETHANEDIOL, MAGNESIUM ION, ZINC ION, ... | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | Deposit date: | 2023-07-18 | Release date: | 2023-11-22 | Method: | X-RAY DIFFRACTION (1.95 Å) | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors. Eur.J.Med.Chem., 262, 2023
|
|
8K4C
| Crystal structure of PDE4D complexed with ethaverine hydrochloride | Descriptor: | 1,2-ETHANEDIOL, 1-[(3,4-diethoxyphenyl)methyl]-6,7-diethoxy-isoquinoline, MAGNESIUM ION, ... | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | Deposit date: | 2023-07-17 | Release date: | 2023-11-22 | Method: | X-RAY DIFFRACTION (2.1 Å) | Cite: | Drug repurposing and structure-based discovery of new PDE4 and PDE5 inhibitors. Eur.J.Med.Chem., 262, 2023
|
|
8H69
| Cryo-EM structure of influenza RNA polymerase | Descriptor: | Polymerase acidic protein, Polymerase basic protein 2, RNA (5'-R(*UP*AP*AP*AP*CP*UP*CP*CP*UP*GP*CP*UP*UP*UP*UP*GP*CP*U)-3'), ... | Authors: | Li, H, Wu, Y, Liang, H, Liu, Y. | Deposit date: | 2022-10-16 | Release date: | 2023-06-28 | Last modified: | 2023-11-15 | Method: | ELECTRON MICROSCOPY (3.7 Å) | Cite: | An intermediate state allows influenza polymerase to switch smoothly between transcription and replication cycles. Nat.Struct.Mol.Biol., 30, 2023
|
|