4QNM
 
 | | CRYSTAL STRUCTURE of PSPF(1-265) E108Q MUTANT | | Descriptor: | 4-(2-HYDROXYETHYL)-1-PIPERAZINE ETHANESULFONIC ACID, GLYCEROL, Psp operon transcriptional activator | | Authors: | Darbari, V.C, Lawton, E, Lu, D, Burrows, P.C, Wiesler, S, Joly, N, Zhang, N, Zhang, X, Buck, M. | | Deposit date: | 2014-06-18 | | Release date: | 2014-08-06 | | Last modified: | 2023-09-20 | | Method: | X-RAY DIFFRACTION (1.628 Å) | | Cite: | Molecular basis of nucleotide-dependent substrate engagement and remodeling by an AAA+ activator.
Nucleic Acids Res., 42, 2014
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8RBH
 | | Crystal structure of the kelch domain of human KLHL12 in complex with PEF1 peptide | | Descriptor: | 1,2-ETHANEDIOL, Kelch-like protein 12, Peflin, ... | | Authors: | Ramdass, A.E, Chen, Z, Dalietou, E.V, Manning, C.E, Bullock, A.N. | | Deposit date: | 2023-12-04 | | Release date: | 2024-12-11 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Structural basis for co-adaptor and antagonist binding to the KLHL12 E3 ligase
To Be Published
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4XQJ
 | | Crystal structure of AgrA LytTR domain in complex with promoters | | Descriptor: | 1,2-ETHANEDIOL, Accessory gene regulator A, CALCIUM ION, ... | | Authors: | Gopal, B, Rajasree, K. | | Deposit date: | 2015-01-19 | | Release date: | 2016-04-06 | | Last modified: | 2023-11-08 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Conformational features of theStaphylococcus aureusAgrA-promoter interactions rationalize quorum-sensing triggered gene expression.
Biochem Biophys Rep, 6, 2016
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8OX4
 | | Cryo-EM structure of ATP8B1-CDC50A in E1-ATP conformation | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, Cell cycle control protein 50A, MAGNESIUM ION, ... | | Authors: | Dieudonne, T, Kummerer, F, Juknaviciute Laursen, M, Stock, C, Kock Flygaard, R, Khalid, S, Lenoir, G, Lyons, J.A, Lindorff-Larsen, K, Nissen, P. | | Deposit date: | 2023-05-01 | | Release date: | 2023-11-29 | | Last modified: | 2024-10-16 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Activation and substrate specificity of the human P4-ATPase ATP8B1.
Nat Commun, 14, 2023
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7RDG
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8R0H
 | | Pim1 in complex with (E)-3-(2-(thiophen-2-yl)vinyl)-3,4-dihydroquinoxalin-2(1H)-one and Pimtide | | Descriptor: | 3-(2-thiophen-2-ylethenyl)-1~{H}-quinoxalin-2-one, GLYCEROL, Pimtide, ... | | Authors: | Hochban, P.M.M, Heine, A, Diederich, W.E. | | Deposit date: | 2023-10-31 | | Release date: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (1.88 Å) | | Cite: | Pim1 in complex with (E)-3-(2-(thiophen-2-yl)vinyl)-3,4-dihydroquinoxalin-2(1H)-one and Pimtide
To Be Published
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8R1K
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5VWX
 | | Bak core latch dimer in complex with Bim-h0-h3Glt | | Descriptor: | 1,2-ETHANEDIOL, Bcl-2 homologous antagonist/killer, Bcl-2-like protein 11 | | Authors: | Brouwer, J.M, Lan, P, Lessene, G, Colman, P.M, Czabotar, P.E. | | Deposit date: | 2017-05-23 | | Release date: | 2017-11-15 | | Last modified: | 2024-10-30 | | Method: | X-RAY DIFFRACTION (2.489 Å) | | Cite: | Conversion of Bim-BH3 from Activator to Inhibitor of Bak through Structure-Based Design.
Mol. Cell, 68, 2017
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9JXI
 | | Cryo-EM structure of human XPR1 with InsP8 in an 'arch-like' intermediate state of the SPX domain | | Descriptor: | (1R,3S,4R,5S,6R)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)], Solute carrier family 53 member 1 | | Authors: | Wang, X, Bai, Z, Wallis, C, Wang, H, Han, Y, Jin, R, Lei, M, Gu, C, Jessen, H, Shears, S, Sun, Y, Corry, B, Zhang, Y. | | Deposit date: | 2024-10-11 | | Release date: | 2025-08-27 | | Last modified: | 2025-09-17 | | Method: | ELECTRON MICROSCOPY (3.31 Å) | | Cite: | KIDINS220 and InsP8 safeguard the stepwise regulation of phosphate exporter XPR1.
Mol.Cell, 85, 2025
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8OFE
 | | E.coli Peptide Deformylase with bound inhibitor | | Descriptor: | (2R)-2-[[methanoyl(oxidanyl)amino]methyl]-N-[(2S)-3-methyl-1-oxidanylidene-1-[2-(sulfanylmethyl)pyrrolidin-1-yl]butan-2-yl]heptanamide, Peptide deformylase, ZINC ION | | Authors: | Kirschner, H, Stoll, R, Hofmann, E. | | Deposit date: | 2023-03-15 | | Release date: | 2023-12-27 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.4 Å) | | Cite: | Structural Insights into Antibacterial Payload Release from Gold Nanoparticles Bound to E. coli Peptide Deformylase.
Chemmedchem, 19, 2024
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9GCO
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6SHH
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8W2F
 | | Plasmodium falciparum 20S proteasome bound to an inhibitor | | Descriptor: | (3S)-1-[(2-fluoroethoxy)acetyl]-N-{[(4P)-4-(6-methylpyridin-3-yl)-1,3-thiazol-2-yl]methyl}piperidine-3-carboxamide, Proteasome endopeptidase complex, Proteasome subunit alpha type, ... | | Authors: | Han, Y, Deng, X, Ray, S, Chen, Z, Phillips, M. | | Deposit date: | 2024-02-20 | | Release date: | 2024-07-31 | | Last modified: | 2025-05-28 | | Method: | ELECTRON MICROSCOPY (3.1 Å) | | Cite: | Identification of potent and reversible piperidine carboxamides that are species-selective orally active proteasome inhibitors to treat malaria.
Cell Chem Biol, 31, 2024
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8OI1
 | | Yeast 20S proteasome in complex with a photoswitchable cepafungin derivative (transCep4) | | Descriptor: | CHLORIDE ION, MAGNESIUM ION, Probable proteasome subunit alpha type-7, ... | | Authors: | Morstein, J, Amatuni, A, Schuster, A, Kuttenlochner, W, Ko, T, Groll, M, Adibekian, A, Renata, H, Trauner, D.H. | | Deposit date: | 2023-03-21 | | Release date: | 2023-12-27 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (2.95 Å) | | Cite: | Optical Control of Proteasomal Protein Degradation with a Photoswitchable Lipopeptide.
Angew.Chem.Int.Ed.Engl., 63, 2024
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9JXH
 | | Cryo-EM structure of human XPR1 in complex with InsP8 | | Descriptor: | (1R,3S,4R,5S,6R)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl bis[trihydrogen (diphosphate)], Solute carrier family 53 member 1 | | Authors: | Wang, X, Bai, Z, Wallis, C, Wang, H, Han, Y, Jin, R, Lei, M, Gu, C, Jessen, H, Shears, S, Sun, Y, Corry, B, Zhang, Y. | | Deposit date: | 2024-10-11 | | Release date: | 2025-08-27 | | Last modified: | 2025-09-17 | | Method: | ELECTRON MICROSCOPY (3.15 Å) | | Cite: | KIDINS220 and InsP8 safeguard the stepwise regulation of phosphate exporter XPR1.
Mol.Cell, 85, 2025
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6GJI
 | | Cyclophilin A complexed with the tri-vector ligand 8. | | Descriptor: | GLYCEROL, Peptidyl-prolyl cis-trans isomerase A, ethyl 2-[[(4-aminophenyl)methyl-[(1-methyl-1,2,3-triazol-4-yl)methyl]carbamoyl]amino]ethanoate | | Authors: | Georgiou, C, De Simone, A, Walkinshaw, M.D, Michel, J. | | Deposit date: | 2018-05-16 | | Release date: | 2018-11-07 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | A computationally designed binding mode flip leads to a novel class of potent tri-vector cyclophilin inhibitors.
Chem Sci, 10, 2019
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4QAM
 | | Crystal Structure of the RPGR RCC1-like domain in complex with the RPGR-interacting domain of RPGRIP1 | | Descriptor: | GLYCEROL, MAGNESIUM ION, X-linked retinitis pigmentosa GTPase regulator, ... | | Authors: | Remans, K, Buerger, M, Vetter, I.R, Wittinghofer, A. | | Deposit date: | 2014-05-05 | | Release date: | 2014-07-30 | | Last modified: | 2024-11-27 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | C2 domains as protein-protein interaction modules in the ciliary transition zone.
Cell Rep, 8, 2014
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8FXA
 | | Bromodomain of CBP liganded with iCBP4 | | Descriptor: | (6S)-1-[3,5-bis(trifluoromethyl)phenyl]-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}piperidin-2-one, 1,2-ETHANEDIOL, CREB-binding protein | | Authors: | Schonbrunn, E, Bikowitz, M. | | Deposit date: | 2023-01-24 | | Release date: | 2024-02-07 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.65 Å) | | Cite: | Group 3 medulloblastoma transcriptional networks collapse under domain specific EP300/CBP inhibition.
Nat Commun, 15, 2024
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6XRN
 | | Crystal structure of human PI3K-gamma in complex with Compound 17 | | Descriptor: | 2-amino-5-{2-[(1S)-1-cyclopropylethyl]-7-methyl-1-oxo-2,3-dihydro-1H-isoindol-5-yl}-N-(trans-3-hydroxycyclobutyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide, Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform | | Authors: | Walker, N.P, Jeffrey, J.L. | | Deposit date: | 2020-07-13 | | Release date: | 2021-11-03 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (2.96 Å) | | Cite: | Design, Synthesis, and Structure-Activity Relationship Optimization of Pyrazolopyrimidine Amide Inhibitors of Phosphoinositide 3-Kinase gamma (PI3K gamma ).
J.Med.Chem., 65, 2022
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8FXO
 | | Bromodomain of CBP liganded with iCBP8 | | Descriptor: | (6S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-{(5M)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1s,4R)-4-methoxycyclohexyl]-1H-benzimidazol-2-yl}piperidin-2-one, CREB-binding protein | | Authors: | Schonbrunn, E, Bikowitz, M. | | Deposit date: | 2023-01-25 | | Release date: | 2024-02-07 | | Last modified: | 2024-06-05 | | Method: | X-RAY DIFFRACTION (1.74 Å) | | Cite: | Group 3 medulloblastoma transcriptional networks collapse under domain specific EP300/CBP inhibition.
Nat Commun, 15, 2024
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8W5C
 | | Crystal structure of FGFR4 kinase domain in complex with 8K | | Descriptor: | Fibroblast growth factor receptor 4, N-[5-cyano-4-(2-methoxyethylamino)pyridin-2-yl]-5-methanoyl-6-[(4-methylpiperazin-1-yl)methyl]-1-propan-2-yl-pyrrolo[3,2-b]pyridine-3-carboxamide | | Authors: | Zhang, Z.M, Huang, H.S. | | Deposit date: | 2023-08-26 | | Release date: | 2024-07-31 | | Last modified: | 2025-09-17 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Discovery of 6-Formylpyridyl Urea Derivatives as Potent Reversible-Covalent Fibroblast Growth Factor Receptor 4 Inhibitors with Improved Anti-Hepatocellular Carcinoma Activity.
J.Med.Chem., 67, 2024
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6EIV
 | | DYRK1A in complex with JWD-065 | | Descriptor: | Dual specificity tyrosine-phosphorylation-regulated kinase 1A, ~{N}-[3-[[4-azanyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-1,3-thiazol-5-yl]carbonyl]phenyl]propanamide | | Authors: | Rothweiler, U. | | Deposit date: | 2017-09-19 | | Release date: | 2018-08-29 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (2.68 Å) | | Cite: | Novel Scaffolds for Dual Specificity Tyrosine-Phosphorylation-Regulated Kinase (DYRK1A) Inhibitors.
J. Med. Chem., 61, 2018
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4XX3
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9J90
 | | Crystal structure of Pseudomonas aeruginosa SuhB complexed with Gallic acid in orthorhombic space group | | Descriptor: | (2S,3S)-1,4-DIMERCAPTOBUTANE-2,3-DIOL, 3,4,5-trihydroxybenzoic acid, Nus factor SuhB | | Authors: | Yadav, V.K, Shukla, M, Maji, S, Bhattacharyya, S. | | Deposit date: | 2024-08-21 | | Release date: | 2025-08-27 | | Method: | X-RAY DIFFRACTION (2.8 Å) | | Cite: | Crystal structure of Pseudomonas aeruginosa SuhB complexed with Gallic acid in orthorhombic space group
To Be Published
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5J3T
 | | Crystal structure of S. pombe Dcp2:Dcp1:Edc1 mRNA decapping complex | | Descriptor: | Edc1, FORMIC ACID, MAGNESIUM ION, ... | | Authors: | Valkov, E, Muthukumar, S, Chang, C.T, Jonas, S, Weichenrieder, O, Izaurralde, E. | | Deposit date: | 2016-03-31 | | Release date: | 2016-05-18 | | Last modified: | 2024-01-10 | | Method: | X-RAY DIFFRACTION (1.6 Å) | | Cite: | Structure of the Dcp2-Dcp1 mRNA-decapping complex in the activated conformation.
Nat.Struct.Mol.Biol., 23, 2016
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