6AP0
 
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5ISA
 | | Crystal structure of mouse CARM1 in complex with inhibitor SA0401 | | Descriptor: | (2~{S})-4-[[(2~{R},3~{S},4~{R},5~{R})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-(3-azidopropyl)amino]-2-azanyl-butanoic acid, 1,2-DIMETHOXYETHANE, 1,2-ETHANEDIOL, ... | | Authors: | Cura, V, Marechal, N, Mailliot, J, Troffer-Charlier, N, Hassenboehler, P, Wurtz, J.M, Bonnefond, L, Cavarelli, J. | | Deposit date: | 2016-03-15 | | Release date: | 2017-03-15 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Crystal structure of mouse CARM1 in complex with inhibitor SA0401
To Be Published
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9JUT
 | | X-ray crystal structure of Y16524 in EP300 | | Descriptor: | (6~{S})-1-(3-chloranyl-4-methoxy-phenyl)-6-[4-(3-methyl-1,2-benzoxazol-5-yl)-1-[(2~{S})-2-morpholin-4-ylpropyl]imidazol-2-yl]piperidin-2-one, Histone acetyltransferase p300 | | Authors: | Hu, J, Zhang, C, Luo, G, Tang, X, Wu, T, Shen, H, Zhao, X, Wu, X, Smaill, J, Zhang, Y, Xu, Y, Xiang, Q. | | Deposit date: | 2024-10-08 | | Release date: | 2025-03-12 | | Last modified: | 2025-06-04 | | Method: | X-RAY DIFFRACTION (2.13 Å) | | Cite: | Discovery of 5-imidazole-3-methylbenz[d]isoxazole derivatives as potent and selective CBP/p300 bromodomain inhibitors for the treatment of acute myeloid leukemia.
Acta Pharmacol.Sin., 46, 2025
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6SOJ
 | | BamABCDE in MSP1D1 nanodisc ensemble 1-8 | | Descriptor: | Outer membrane protein assembly factor BamA, Outer membrane protein assembly factor BamB, Outer membrane protein assembly factor BamC, ... | | Authors: | Iadanza, M.G, Ranson, N.A, Radford, S.E, Higgins, A.J, Calabrese, A.N, Schiffrin, B, White, P. | | Deposit date: | 2019-08-29 | | Release date: | 2020-12-16 | | Last modified: | 2024-05-22 | | Method: | ELECTRON MICROSCOPY (10.4 Å) | | Cite: | BamABCDE in MSP1D1 nanodisc ensemble 1-8
To Be Published
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1RMX
 | | A SHORT LEXITROPSIN THAT RECOGNIZES THE DNA MINOR GROOVE AT 5'-ACTAGT-3': UNDERSTANDING THE ROLE OF ISOPROPYL-THIAZOLE | | Descriptor: | 5'-D(*CP*GP*AP*CP*TP*AP*GP*TP*CP*G)-3', N-[3-(DIMETHYLAMINO)PROPYL]-2-({[4-({[4-(FORMYLAMINO)-1-METHYL-1H-PYRROL-2-YL]CARBONYL}AMINO)-1-METHYL-1H-PYRROL-2-YL]CARBONYL}AMINO)-5-ISOPROPYL-1,3-THIAZOLE-4-CARBOXAMIDE | | Authors: | Anthony, N.G, Johnston, B.F, Khalaf, A.I, Mackay, S.P, Parkinson, J.A, Suckling, C.J, Waigh, R.D. | | Deposit date: | 2003-11-28 | | Release date: | 2004-08-24 | | Last modified: | 2024-05-22 | | Method: | SOLUTION NMR | | Cite: | Short Lexitropsin that Recognizes the DNA Minor Groove at 5'-ACTAGT-3': Understanding the Role of Isopropyl-thiazole.
J.Am.Chem.Soc., 126, 2004
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7KXE
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1L42
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1L59
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8CKF
 | | Crystal Structure of the first bromodomain of human BRD4 L94C variant in complex with racemic 3,5-dimethylisoxazol ligand | | Descriptor: | 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{R})-oxidanyl(pyridin-3-yl)methyl]phenol, 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(~{S})-oxidanyl(pyridin-3-yl)methyl]phenol, Bromodomain-containing protein 4 | | Authors: | Thomas, A.M, McDonough, M.A, Schiedel, M, Conway, S.J. | | Deposit date: | 2023-02-15 | | Release date: | 2023-08-02 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Mutate and Conjugate: A Method to Enable Rapid In-Cell Target Validation.
Acs Chem.Biol., 18, 2023
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8YIO
 | | Cryo-EM structure of Saccharomyces cerevisiae bc1 complex in azoxystrobin-bound state | | Descriptor: | (1R)-2-(phosphonooxy)-1-[(tridecanoyloxy)methyl]ethyl pentadecanoate, (1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate, (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl octadecanoate, ... | | Authors: | Ye, Y, Li, Z.W, Yang, G.F. | | Deposit date: | 2024-02-29 | | Release date: | 2025-03-05 | | Method: | ELECTRON MICROSCOPY (2.35 Å) | | Cite: | Cryo-EM structure of Saccharomyces cerevisiae bc1 complex in azoxystrobin-bound state
To Be Published
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7L0D
 | | SARS-CoV-2 Main Protease (Mpro) in Complex with ML188 | | Descriptor: | 3C-like proteinase, N-[(1R)-2-(tert-butylamino)-2-oxo-1-(pyridin-3-yl)ethyl]-N-(4-tert-butylphenyl)furan-2-carboxamide | | Authors: | Lockbaum, G.J, Lee, J.M, Reyes, A.C, Nalivaika, E.A, Ali, A, Yilmaz, N.K, Thompson, P.R, Schiffer, C.A. | | Deposit date: | 2020-12-11 | | Release date: | 2021-02-10 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.39 Å) | | Cite: | Crystal Structure of SARS-CoV-2 Main Protease in Complex with the Non-Covalent Inhibitor ML188.
Viruses, 13, 2021
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9MB9
 | | Cryo-EM structure of Gi-bound GPCR | | Descriptor: | 4-[(S)-amino(carboxy)methyl]benzene-1,2-dicarboxylic acid, 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: | Zhao, J, Zhao, C, Sun, H, Shao, Z.H. | | Deposit date: | 2025-03-15 | | Release date: | 2025-10-01 | | Method: | ELECTRON MICROSCOPY (2.97 Å) | | Cite: | Structural characterization of five functional states of metabotropic glutamate receptor 8.
Mol.Cell, 85, 2025
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8YIL
 | | Cryo-EM structure of Saccharomyces cerevisiae bc1 complex in YF24228-bound state | | Descriptor: | (1R)-2-(phosphonooxy)-1-[(tridecanoyloxy)methyl]ethyl pentadecanoate, (1R)-2-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-1-[(heptanoyloxy)methyl]ethyl octadecanoate, (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl octadecanoate, ... | | Authors: | Ye, Y, Li, Z.W, Yang, G.F. | | Deposit date: | 2024-02-29 | | Release date: | 2025-03-05 | | Method: | ELECTRON MICROSCOPY (2.58 Å) | | Cite: | Cryo-EM structure of Saccharomyces cerevisiae bc1 complex in YF24228-bound state
To Be Published
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8YKS
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5FBB
 | | S1 nuclease from Aspergillus oryzae in complex with phosphate and adenosine 5'-monophosphate | | Descriptor: | 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, 2-{2-[2-2-(METHOXY-ETHOXY)-ETHOXY]-ETHOXY}-ETHANOL, ... | | Authors: | Koval, T, Oestergaard, L.H, Dohnalek, J. | | Deposit date: | 2015-12-14 | | Release date: | 2016-12-28 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.75 Å) | | Cite: | Structural and Catalytic Properties of S1 Nuclease from Aspergillus oryzae Responsible for Substrate Recognition, Cleavage, Non-Specificity, and Inhibition.
PLoS ONE, 11, 2016
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6M76
 | | GH31 alpha-N-acetylgalactosaminidase from Enterococcus faecalis | | Descriptor: | 1,2-ETHANEDIOL, LPXTG-motif cell wall anchor domain protein | | Authors: | Miyazaki, T. | | Deposit date: | 2020-03-17 | | Release date: | 2020-05-20 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Crystal structure of the Enterococcus faecalis alpha-N-acetylgalactosaminidase, a member of the glycoside hydrolase family 31.
Febs Lett., 594, 2020
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5A3A
 | | Crystal structure of the ADP-ribosylating sirtuin (SirTM) from Streptococcus pyogenes (Apo form) | | Descriptor: | 1,2-ETHANEDIOL, GLYCINE, SIR2 FAMILY PROTEIN, ... | | Authors: | Rack, J.G.M, Morra, R, Barkauskaite, E, Kraehenbuehl, R, Ariza, A, Qu, Y, Ortmayer, M, Leidecker, O, Cameron, D.R, Matic, I, Peleg, A.Y, Leys, D, Traven, A, Ahel, I. | | Deposit date: | 2015-05-28 | | Release date: | 2015-07-29 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.54 Å) | | Cite: | Identification of a Class of Protein Adp-Ribosylating Sirtuins in Microbial Pathogens.
Mol.Cell, 59, 2015
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6Q0T
 | | Structure of a MAPK pathway complex | | Descriptor: | 14-3-3 protein zeta, 5-[(2-fluoro-4-iodophenyl)amino]-N-(2-hydroxyethoxy)imidazo[1,5-a]pyridine-6-carboxamide, Dual specificity mitogen-activated protein kinase kinase 1, ... | | Authors: | Park, E, Rawson, S, Jeon, H, Eck, M.J. | | Deposit date: | 2019-08-02 | | Release date: | 2019-10-09 | | Last modified: | 2024-10-30 | | Method: | ELECTRON MICROSCOPY (5.7 Å) | | Cite: | Architecture of autoinhibited and active BRAF-MEK1-14-3-3 complexes.
Nature, 575, 2019
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7MSU
 | | Crystal structure of an archaeal CNNM, MtCorB, CBS-pair domain in complex with Mg2+-ATP | | Descriptor: | 1,2-ETHANEDIOL, ADENOSINE-5'-TRIPHOSPHATE, Hemolysin, ... | | Authors: | Chen, Y.S, Gehring, K. | | Deposit date: | 2021-05-12 | | Release date: | 2021-06-16 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.07 Å) | | Cite: | Crystal structure of an archaeal CorB magnesium transporter.
Nat Commun, 12, 2021
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5AKK
 | | ligand complex structure of soluble epoxide hydrolase | | Descriptor: | 6-bromo-1,3-dihydro-2H-indol-2-one, BIFUNCTIONAL EPOXIDE HYDROLASE 2, SULFATE ION | | Authors: | Oster, L, Tapani, S, Xue, Y, Kack, H. | | Deposit date: | 2015-03-03 | | Release date: | 2015-05-13 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Successful Generation of Structural Information for Fragment-Based Drug Discovery.
Drug Discov Today, 20, 2015
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5BSV
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6PC5
 | | E. coli 50S ribosome bound to compounds 46 and VS1 | | Descriptor: | (2R)-2-[(3S,4R,5E,10E,12E,14S,16R,26aR)-16-fluoro-14-hydroxy-4,12-dimethyl-1,7,22-trioxo-4,7,8,9,14,15,16,17,24,25,26,26a-dodecahydro-1H,3H,22H-21,18-(azeno)pyrrolo[2,1-c][1,8,4,19]dioxadiazacyclotetracosin-3-yl]propyl isoquinolin-3-ylcarbamate, 23S ribosomal RNA, 50S ribosomal protein L13, ... | | Authors: | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | | Deposit date: | 2019-06-16 | | Release date: | 2020-06-17 | | Last modified: | 2024-12-25 | | Method: | ELECTRON MICROSCOPY (2.7 Å) | | Cite: | Synthetic group A streptogramin antibiotics that overcome Vat resistance.
Nature, 586, 2020
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7VTQ
 | | Cryo-EM structure of mouse NLRP3 (full-length) dodecamer | | Descriptor: | 1-[4-(2-oxidanylpropan-2-yl)furan-2-yl]sulfonyl-3-(1,2,3,5-tetrahydro-s-indacen-4-yl)urea, ADENOSINE-5'-DIPHOSPHATE, NACHT, ... | | Authors: | Ohto, U, Shimizu, T. | | Deposit date: | 2021-10-30 | | Release date: | 2022-03-09 | | Last modified: | 2024-11-20 | | Method: | ELECTRON MICROSCOPY (3.55 Å) | | Cite: | Structural basis for the oligomerization-mediated regulation of NLRP3 inflammasome activation.
Proc.Natl.Acad.Sci.USA, 119, 2022
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5UKR
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5W91
 | | Toxoplasma Gondii CDPK1 in complex with inhibitor LZH118 | | Descriptor: | 1-tert-butyl-N~3~-(3-chlorophenyl)-1H-pyrazolo[3,4-d]pyrimidine-3,4-diamine, CALCIUM ION, Calmodulin-domain protein kinase 1 | | Authors: | El Bakkouri, M, Lovato, D, Loppnau, P, Lin, Y.H, Rutaganaria, F, Lopez, M.S, Shokat, L, Bountra, C, Edwards, A.M, Arrowsmith, C.H, Sibley, D, Hui, R, Walker, J.R, Structural Genomics Consortium (SGC) | | Deposit date: | 2017-06-22 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.4 Å) | | Cite: | Toxoplasma Gondii CDPK1 in complex with inhibitor LZH118
To be published
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