7BQY
 
 | | THE CRYSTAL STRUCTURE OF COVID-19 MAIN PROTEASE IN COMPLEX WITH AN INHIBITOR N3 at 1.7 angstrom | | Descriptor: | 3C-like proteinase, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE | | Authors: | Liu, X, Zhang, B, Jin, Z, Yang, H, Rao, Z. | | Deposit date: | 2020-03-26 | | Release date: | 2020-04-22 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structure of Mprofrom SARS-CoV-2 and discovery of its inhibitors.
Nature, 582, 2020
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7XZ5
 | | GPR119-Gs-LPC complex | | Descriptor: | (4R,7R,18E)-4,7-dihydroxy-N,N,N-trimethyl-10-oxo-3,5,9-trioxa-4-phosphaheptacos-18-en-1-aminium 4-oxide, Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, ... | | Authors: | Xu, P, Huang, S, Jiang, Y, Xu, H.E. | | Deposit date: | 2022-06-02 | | Release date: | 2022-08-24 | | Last modified: | 2022-10-05 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Structural identification of lysophosphatidylcholines as activating ligands for orphan receptor GPR119.
Nat.Struct.Mol.Biol., 29, 2022
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7XZ6
 | | GPR119-Gs-APD668 complex | | Descriptor: | Guanine nucleotide-binding protein G(I)/G(S)/G(O) subunit gamma-2, Guanine nucleotide-binding protein G(I)/G(S)/G(T) subunit beta-1, Guanine nucleotide-binding protein G(s) subunit alpha isoforms short, ... | | Authors: | Xu, P, Huang, S, Jiang, Y, Xu, H.E. | | Deposit date: | 2022-06-02 | | Release date: | 2022-08-24 | | Last modified: | 2022-10-05 | | Method: | ELECTRON MICROSCOPY (2.8 Å) | | Cite: | Structural identification of lysophosphatidylcholines as activating ligands for orphan receptor GPR119.
Nat.Struct.Mol.Biol., 29, 2022
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6DL7
 | | Human mitochondrial ClpP in complex with ONC201 (TIC10) | | Descriptor: | 7-benzyl-4-[(2-methylphenyl)methyl]-6,7,8,9-tetrahydroimidazo[1,2-a]pyrido[3,4-e]pyrimidin-5(4H)-one, ATP-dependent Clp protease proteolytic subunit, mitochondrial | | Authors: | Halgas, O, Zarabi, S.F, Schimmer, A, Pai, E.F. | | Deposit date: | 2018-05-31 | | Release date: | 2019-05-08 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Mitochondrial ClpP-Mediated Proteolysis Induces Selective Cancer Cell Lethality.
Cancer Cell, 35, 2019
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4NWV
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4OEW
 | | Crystal structure of the PDE5A1 catalytic domain in complex with novel inhibitors | | Descriptor: | 6-ethyl-5-iodo-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, MAGNESIUM ION, ZINC ION, ... | | Authors: | Chen, T.T, Ren, J, Xu, Y.C. | | Deposit date: | 2014-01-14 | | Release date: | 2015-04-01 | | Last modified: | 2024-02-28 | | Method: | X-RAY DIFFRACTION (2.44 Å) | | Cite: | Thermodynamic and structural characterization of halogen bonding in protein-ligand interactions: a case study of PDE5 and its inhibitors.
J.Med.Chem., 57, 2014
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6KF5
 | | Microbial Hormone-sensitive lipase E53 mutant I256L | | Descriptor: | (4-nitrophenyl) hexanoate, 1,2-ETHANEDIOL, GLYCEROL, ... | | Authors: | Yang, X, Li, Z.Y, Li, J, Xu, X.W. | | Deposit date: | 2019-07-06 | | Release date: | 2020-07-08 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.09 Å) | | Cite: | Microbial Hormone-sensitive lipase E53 mutant I256L
To Be Published
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2NAE
 | | Membrane-bound mouse CD28 cytoplasmic tail | | Descriptor: | T-cell-specific surface glycoprotein CD28 | | Authors: | Li, H, Xu, C, Pan, W. | | Deposit date: | 2015-12-23 | | Release date: | 2016-12-21 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Dynamic regulation of CD28 conformation and signaling by charged lipids and ions.
Nat.Struct.Mol.Biol., 24, 2017
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6AKR
 | | Crystal structure of the PDE4D catalytic domain in complex with osthole | | Descriptor: | 7-methoxy-8-(3-methylbut-2-enyl)chromen-2-one, ZINC ION, cAMP-specific 3',5'-cyclic phosphodiesterase 4D | | Authors: | Wang, S, Huo, Y.W, Xie, Y. | | Deposit date: | 2018-09-03 | | Release date: | 2020-02-12 | | Last modified: | 2023-11-22 | | Method: | X-RAY DIFFRACTION (2.326 Å) | | Cite: | Airway relaxation mechanisms and structural basis of osthole for improving lung function in asthma.
Sci.Signal., 13, 2020
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4XZ7
 | | Crystal structure of a TGase | | Descriptor: | Putative uncharacterized protein | | Authors: | Yu, J, Ge, J, Yang, M. | | Deposit date: | 2015-02-04 | | Release date: | 2015-06-24 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.101 Å) | | Cite: | Functional and Structural Characterization of the Antiphagocytic Properties of a Novel Transglutaminase from Streptococcus suis
J.Biol.Chem., 290, 2015
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6LU7
 | | The crystal structure of COVID-19 main protease in complex with an inhibitor N3 | | Descriptor: | 3C-like proteinase, N-[(5-METHYLISOXAZOL-3-YL)CARBONYL]ALANYL-L-VALYL-N~1~-((1R,2Z)-4-(BENZYLOXY)-4-OXO-1-{[(3R)-2-OXOPYRROLIDIN-3-YL]METHYL}BUT-2-ENYL)-L-LEUCINAMIDE | | Authors: | Liu, X, Zhang, B, Jin, Z, Yang, H, Rao, Z. | | Deposit date: | 2020-01-26 | | Release date: | 2020-02-05 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.16 Å) | | Cite: | Structure of Mprofrom SARS-CoV-2 and discovery of its inhibitors.
Nature, 582, 2020
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5H21
 | | Trimethoxy-ring inhibitor in complex with the first bromodomain of BRD4 | | Descriptor: | 3,4,5-trimethoxy-~{N}-(2-thiophen-2-ylethyl)benzamide, Bromodomain-containing protein 4 | | Authors: | Zhang, H, Luo, C. | | Deposit date: | 2016-10-13 | | Release date: | 2017-07-05 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (1.591 Å) | | Cite: | Discovery of novel trimethoxy-ring BRD4 bromodomain inhibitors: AlphaScreen assay, crystallography and cell-based assay.
Medchemcomm, 8, 2017
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5V2N
 | | Crystal Structure of APO Human SETD8 | | Descriptor: | 1,2-ETHANEDIOL, N-lysine methyltransferase KMT5A | | Authors: | Skene, R.J. | | Deposit date: | 2017-03-05 | | Release date: | 2018-03-07 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The dynamic conformational landscape of the protein methyltransferase SETD8.
Elife, 8, 2019
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6LU5
 | | Crystal structure of BPTF-BRD with ligand DCBPin5 bound | | Descriptor: | 6-(1H-indol-5-yl)-N-methyl-2-methylsulfonyl-pyrimidin-4-amine, Nucleosome-remodeling factor subunit BPTF | | Authors: | Lu, T, Lu, H.B, Wang, J, Lin, H, Lu, W, Luo, C. | | Deposit date: | 2020-01-25 | | Release date: | 2021-04-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.86527729 Å) | | Cite: | Discovery and Optimization of Small-Molecule Inhibitors for the BPTF Bromodomains Proteins
To Be Published
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6LU6
 | | Crystal structure of BPTF-BRD with ligand DCBPin5-2 bound | | Descriptor: | 6-[1-[3-(dimethylamino)propyl]indol-5-yl]-2-methylsulfonyl-N-propyl-pyrimidin-4-amine, Nucleosome-remodeling factor subunit BPTF | | Authors: | Lu, T, Lu, H.B, Wang, J, Lin, H, Lu, W, Luo, C. | | Deposit date: | 2020-01-26 | | Release date: | 2021-04-28 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.970063 Å) | | Cite: | Discovery and Optimization of Small-Molecule Inhibitors for the BPTF Bromodomains Proteins
To Be Published
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6GJH
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4G2Y
 | | Crystal structure of PDE5A complexed with its inhibitor | | Descriptor: | 2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}-3,5,6,7-tetrahydro-4H-cyclopenta[d]pyrimidin-4-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Ren, J, Chen, T.T, Xu, Y.C. | | Deposit date: | 2012-07-13 | | Release date: | 2013-06-26 | | Last modified: | 2024-03-20 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5.
J.Med.Chem., 55, 2012
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7YSX
 | | Crystal structure of PDE4D complexed with licoisoflavone A | | Descriptor: | 1,2-ETHANEDIOL, 3-[3-(3-methylbut-2-enyl)-2,4-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one, MAGNESIUM ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2022-08-13 | | Release date: | 2023-07-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Bioactive compounds from Huashi Baidu decoction possess both antiviral and anti-inflammatory effects against COVID-19.
Proc.Natl.Acad.Sci.USA, 120, 2023
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7YQF
 | | Crystal structure of PDE4D complexed with glycyrrhisoflavone | | Descriptor: | 1,2-ETHANEDIOL, 3-[3-(3-methylbut-2-enyl)-4,5-bis(oxidanyl)phenyl]-5,7-bis(oxidanyl)chromen-4-one, MAGNESIUM ION, ... | | Authors: | Liu, J.Y, Li, M.J, Xu, Y.C. | | Deposit date: | 2022-08-06 | | Release date: | 2023-07-12 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Bioactive compounds from Huashi Baidu decoction possess both antiviral and anti-inflammatory effects against COVID-19.
Proc.Natl.Acad.Sci.USA, 120, 2023
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8GV5
 | | Crystal structure of PN-SIA28 in complex with influenza hemagglutinin A/swine/Guangdong/104/2013 (H1N1) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin HA1 chain, Hemagglutinin HA2 chain, ... | | Authors: | Chen, Y, Song, H, Qi, J, Gao, G.F. | | Deposit date: | 2022-09-14 | | Release date: | 2022-12-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.2 Å) | | Cite: | Structural basis for a human broadly neutralizing influenza A hemagglutinin stem-specific antibody including H17/18 subtypes.
Nat Commun, 13, 2022
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8GV7
 | | Crystal structure of PN-SIA28 in complex with influenza hemagglutinin H18 A/flat-faced bat/Peru/033/2010 | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin H18-HA1, ... | | Authors: | Chen, Y, Song, H, Qi, J, Gao, G.F. | | Deposit date: | 2022-09-14 | | Release date: | 2022-12-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.6 Å) | | Cite: | Structural basis for a human broadly neutralizing influenza A hemagglutinin stem-specific antibody including H17/18 subtypes.
Nat Commun, 13, 2022
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8GV6
 | | Crystal structure of PN-SIA28 in complex with influenza hemagglutinin H14 (A/long-tailed duck/Wisconsin/10OS3912/2010) | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose, Hemagglutinin H14-HA1, ... | | Authors: | Chen, Y, Song, H, Qi, J, Gao, G.F. | | Deposit date: | 2022-09-14 | | Release date: | 2022-12-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Structural basis for a human broadly neutralizing influenza A hemagglutinin stem-specific antibody including H17/18 subtypes.
Nat Commun, 13, 2022
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8GV4
 | | A human broadly neutralizing influenza A hemagglutinin stem-specific antibody PN-SIA28 | | Descriptor: | PN-SIA28 heavy chain, PN-SIA28 light chain | | Authors: | Chen, Y, Song, H, Qi, J, Gao, G.F. | | Deposit date: | 2022-09-14 | | Release date: | 2022-12-21 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Structural basis for a human broadly neutralizing influenza A hemagglutinin stem-specific antibody including H17/18 subtypes.
Nat Commun, 13, 2022
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5BOA
 | | Crystal Structure of the Meningitis Pathogen Streptococcus suis adhesion Fhb bound to the disaccharide receptor Gb2 | | Descriptor: | Translation initiation factor 2 (IF-2 GTPase), alpha-D-galactopyranose-(1-4)-beta-D-galactopyranose | | Authors: | Zhang, C, Yu, Y, Yang, M, Jiang, Y. | | Deposit date: | 2015-05-27 | | Release date: | 2016-05-04 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.708 Å) | | Cite: | Structural basis of the interaction between the meningitis pathogen Streptococcus suis adhesin Fhb and its human receptor.
Febs Lett., 590, 2016
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4G2W
 | | Crystal structure of PDE5A in complex with its inhibitor | | Descriptor: | 5,6-diethyl-2-{5-[(4-methylpiperazin-1-yl)sulfonyl]-2-propoxyphenyl}pyrimidin-4(3H)-one, DI(HYDROXYETHYL)ETHER, MAGNESIUM ION, ... | | Authors: | Ren, J, Chen, T.T, Xu, Y.C. | | Deposit date: | 2012-07-13 | | Release date: | 2013-06-26 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (2.28 Å) | | Cite: | Design, synthesis, and pharmacological evaluation of monocyclic pyrimidinones as novel inhibitors of PDE5.
J.Med.Chem., 55, 2012
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