6YQN
 
 | | Crystal structure of the first bromodomain of human BRD4 in complex with the dual inhibitor TW9 | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 4, ~{N}-(2-aminophenyl)-4-[2-[(9~{S})-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0^{2,6}]t rideca-2(6),4,7,10,12-pentaen-9-yl]ethanoylamino]benzamide | | Authors: | Joerger, A.C, Balourdas, D.I, Weiser, T, Chatterjee, D, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2020-04-17 | | Release date: | 2020-05-06 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Characterization of a dual BET/HDAC inhibitor for treatment of pancreatic ductal adenocarcinoma.
Int.J.Cancer, 147, 2020
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5XM2
 | | Human N-terminal domain of FACT complex subunit SPT16 | | Descriptor: | DI(HYDROXYETHYL)ETHER, FACT complex subunit SPT16, GLYCEROL | | Authors: | Xu, S, Li, H, Dou, Y, Chen, Y, Jiang, H, Lu, D, Wang, M, Su, D. | | Deposit date: | 2017-05-12 | | Release date: | 2018-05-16 | | Last modified: | 2024-03-27 | | Method: | X-RAY DIFFRACTION (2.187 Å) | | Cite: | The structural basis of human Spt16 N-terminal domain interaction with histone (H3-H4)2tetramer.
Biochem.Biophys.Res.Commun., 508, 2019
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5MVD
 | | Crystal structure of potent human Dihydroorotate Dehydrogenase inhibitors based on hydroxylated azole scaffolds | | Descriptor: | 1,5-dimethyl-3-oxidanyl-~{N}-[2,3,5,6-tetrakis(fluoranyl)-4-phenyl-phenyl]pyrazole-4-carboxamide, ACETATE ION, CHLORIDE ION, ... | | Authors: | Goyal, P, Andersson, M, Moritzer, A.C, Sainas, S, Pippione, A.C, Boschi, D, Al-Kadaraghi, S, Lolli, M, Friemann, R. | | Deposit date: | 2017-01-16 | | Release date: | 2017-03-08 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Design, synthesis, biological evaluation and X-ray structural studies of potent human dihydroorotate dehydrogenase inhibitors based on hydroxylated azole scaffolds.
Eur J Med Chem, 129, 2017
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8JLQ
 | | Fenoldopam-bound hTAAR1-Gs protein complex | | Descriptor: | (1R)-6-chloranyl-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol, 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, Z, Guo, L.L, Zhao, C, Shen, S.Y, Sun, J.P, Shao, Z.H. | | Deposit date: | 2023-06-02 | | Release date: | 2023-11-15 | | Last modified: | 2024-01-03 | | Method: | ELECTRON MICROSCOPY (2.84 Å) | | Cite: | Ligand recognition and G-protein coupling of trace amine receptor TAAR1.
Nature, 624, 2023
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7ZWB
 | | human Carbonic Anhydrase II in complex with 4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)thio)benzenesulfonamide | | Descriptor: | 4-[(2~{S},3~{R},4~{S},5~{S},6~{R})-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]sulfanylbenzenesulfonamide, Carbonic anhydrase 2, ZINC ION | | Authors: | Angeli, A, Ferraroni, M. | | Deposit date: | 2022-05-19 | | Release date: | 2023-05-31 | | Last modified: | 2024-06-12 | | Method: | X-RAY DIFFRACTION (1.48 Å) | | Cite: | First-in-Class Dual Targeting Compounds for the Management of Seizures in Glucose Transporter Type 1 Deficiency Syndrome.
J.Med.Chem., 66, 2023
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3AWR
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7AUN
 | | Yeast Diphosphoinositol Polyphosphate Phosphohydrolase DDP1 in complex with PCP-InsP8 | | Descriptor: | Diphosphoinositol polyphosphate phosphohydrolase DDP1, MAGNESIUM ION, {[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(hydroxyphosphoryl)methanediyl]}bis(phosphonic acid) | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2020-11-03 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.95 Å) | | Cite: | Multiple substrate recognition by yeast diadenosine and diphosphoinositol polyphosphate phosphohydrolase through phosphate clamping.
Sci Adv, 7, 2021
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8J7A
 | | Coordinates of Cryo-EM structure of the Arabidopsis thaliana PSI in state 1 (PSI-ST1) | | Descriptor: | (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | | Authors: | Chen, S.J.B, Wu, J.H, Sui, S.F, Zhang, L.X. | | Deposit date: | 2023-04-27 | | Release date: | 2023-11-15 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.06 Å) | | Cite: | Regulatory dynamics of the higher-plant PSI-LHCI supercomplex during state transitions.
Mol Plant, 16, 2023
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8J7B
 | | Coordinates of Cryo-EM structure of the Arabidopsis thaliana PSI in state 2 (PSI-ST2) | | Descriptor: | (3R,3'R,6S)-4,5-DIDEHYDRO-5,6-DIHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, (3S,5R,6S,3'S,5'R,6'S)-5,6,5',6'-DIEPOXY-5,6,5',6'- TETRAHYDRO-BETA,BETA-CAROTENE-3,3'-DIOL, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, ... | | Authors: | Chen, S.J.B, Wu, J.H, Sui, S.F, Zhang, L.X. | | Deposit date: | 2023-04-27 | | Release date: | 2023-11-15 | | Last modified: | 2024-05-29 | | Method: | ELECTRON MICROSCOPY (3.22 Å) | | Cite: | Regulatory dynamics of the higher-plant PSI-LHCI supercomplex during state transitions.
Mol Plant, 16, 2023
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7T8V
 | | Co-crystal structure of Chaetomium glucosidase I with EB-0159 | | Descriptor: | (1S,2S,3R,4S,5S)-1-(hydroxymethyl)-5-[(6-{[2-nitro-4-(1H-1,2,3-triazol-1-yl)phenyl]amino}hexyl)amino]cyclohexane-1,2,3,4-tetrol, 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, 2-acetamido-2-deoxy-beta-D-glucopyranose, ... | | Authors: | Karade, S.S, Mariuzza, R.A. | | Deposit date: | 2021-12-17 | | Release date: | 2022-05-04 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.3 Å) | | Cite: | Identification of Endoplasmic Reticulum alpha-Glucosidase I from a Thermophilic Fungus as a Platform for Structure-Guided Antiviral Drug Design.
Biochemistry, 61, 2022
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7AUO
 | | Yeast Diphosphoinositol Polyphosphate Phosphohydrolase DDP1 in complex with PA-InsP8 | | Descriptor: | Diphosphoinositol polyphosphate phosphohydrolase DDP1, {[(1R,3S,4S,5R,6S)-2,4,5,6-tetrakis(phosphonooxy)cyclohexane-1,3-diyl]bis[oxy(2-oxoethane-2,1-diyl)]}bis(phosphonic acid) | | Authors: | Marquez-Monino, M.A, Gonzalez, B. | | Deposit date: | 2020-11-03 | | Release date: | 2021-05-19 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.65 Å) | | Cite: | Multiple substrate recognition by yeast diadenosine and diphosphoinositol polyphosphate phosphohydrolase through phosphate clamping.
Sci Adv, 7, 2021
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5XXD
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8IUG
 | | Cryo-EM structure of the RC-LH core complex from roseiflexus castenholzii | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 2-O-octyl-beta-D-glucopyranose, ... | | Authors: | Wang, G.-L, Qi, C.-H, Yu, L.-J. | | Deposit date: | 2023-03-24 | | Release date: | 2023-11-22 | | Last modified: | 2023-12-06 | | Method: | ELECTRON MICROSCOPY (2.86 Å) | | Cite: | New insights on the photocomplex of Roseiflexus castenholzii revealed from comparisons of native and carotenoid-depleted complexes.
J.Biol.Chem., 299, 2023
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3AX2
 | | Crystal structure of rat TOM20-ALDH presequence complex: a disulfide-tethered complex with a non-optimized, long linker | | Descriptor: | Aldehyde dehydrogenase, mitochondrial, Mitochondrial import receptor subunit TOM20 homolog, ... | | Authors: | Saitoh, T, Maita, Y, Kohda, D. | | Deposit date: | 2011-03-28 | | Release date: | 2011-07-06 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Crystallographic snapshots of tom20-mitochondrial presequence interactions with disulfide-stabilized peptides.
Biochemistry, 50, 2011
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4YCB
 | | Structure of a single tryptophan mutant of Acetobacter aceti PurE | | Descriptor: | 1,2-ETHANEDIOL, 2,5,8,11-TETRAOXATRIDECANE, ACETATE ION, ... | | Authors: | Kappock, T.J, Sullivan, K.L, Mullins, E.A. | | Deposit date: | 2015-02-19 | | Release date: | 2016-02-24 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Structure of a single tryptophan mutant of Acetobacter aceti PurE
To Be Published
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5MPN
 | | Crystal structure of CREBBP bromodomain complexed with FA26 | | Descriptor: | 1,2-ETHANEDIOL, 1-[4-ethoxy-3-[3-(2~{H}-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]ethanone, CREB-binding protein | | Authors: | Zhu, J, Caflisch, A. | | Deposit date: | 2016-12-16 | | Release date: | 2018-01-17 | | Last modified: | 2024-05-08 | | Method: | X-RAY DIFFRACTION (1.23 Å) | | Cite: | Binding Motifs in the CBP Bromodomain: An Analysis of 20 Crystal Structures of Complexes with Small Molecules.
ACS Med Chem Lett, 9, 2018
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8J2M
 | | The truncated rice Na+/H+ antiporter SOS1 (1-976) in a constitutively active state | | Descriptor: | (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate, Na+/H+ antiporter | | Authors: | Zhang, X.Y, Tang, L.H, Zhang, C.R, Nie, J.W. | | Deposit date: | 2023-04-14 | | Release date: | 2023-11-22 | | Last modified: | 2023-11-29 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structure and activation mechanism of the rice Salt Overly Sensitive 1 (SOS1) Na + /H + antiporter.
Nat.Plants, 9, 2023
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8IWO
 | | The rice Na+/H+ antiporter SOS1 in an auto-inhibited state | | Descriptor: | (2R)-3-{[(S)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-(tetradecanoyloxy)propyl tetradecanoate, OsSOS1 | | Authors: | Zhang, X.Y, Tang, L.H, Zhang, C.R, Nie, J.W. | | Deposit date: | 2023-03-30 | | Release date: | 2023-11-22 | | Last modified: | 2023-11-29 | | Method: | ELECTRON MICROSCOPY (3.09 Å) | | Cite: | Structure and activation mechanism of the rice Salt Overly Sensitive 1 (SOS1) Na + /H + antiporter.
Nat.Plants, 9, 2023
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7SV2
 | | Human Cytochrome P450 (CYP) 3A5 ternary complex with azamulin | | Descriptor: | (3aS,4R,5S,6R,8R,9R,9aR,10R)-6-ethyl-5-hydroxy-4,6,9,10-tetramethyl-1-oxodecahydro-3a,9-propanocyclopenta[8]annulen-8-yl [(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetate, Cytochrome P450 3A5, PROTOPORPHYRIN IX CONTAINING FE | | Authors: | Hsu, M, Johnson, E.F. | | Deposit date: | 2021-11-18 | | Release date: | 2022-05-18 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.46 Å) | | Cite: | Structural characterization of the homotropic cooperative binding of azamulin to human cytochrome P450 3A5.
J.Biol.Chem., 298, 2022
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5MUE
 | | Self-assembled alpha-Tocopherol Transfer Protein Nanoparticles Promote Vitamin E Delivery Across an Endothelial Barrier | | Descriptor: | (2R)-2,5,7,8-TETRAMETHYL-2-[(4R,8R)-4,8,12-TRIMETHYLTRIDECYL]CHROMAN-6-OL, Alpha-tocopherol transfer protein, CHLORIDE ION, ... | | Authors: | Stocker, A, Aeschimann, W. | | Deposit date: | 2017-01-13 | | Release date: | 2017-07-19 | | Last modified: | 2024-01-17 | | Method: | X-RAY DIFFRACTION (2.397 Å) | | Cite: | Self-assembled alpha-Tocopherol Transfer Protein Nanoparticles Promote Vitamin E Delivery Across an Endothelial Barrier.
Sci Rep, 7, 2017
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8IUN
 | | Cryo-EM structure of the CRT-LESS RC-LH core complex from roseiflexus castenholzii | | Descriptor: | (1R)-2-{[{[(2S)-2,3-DIHYDROXYPROPYL]OXY}(HYDROXY)PHOSPHORYL]OXY}-1-[(PALMITOYLOXY)METHYL]ETHYL (11E)-OCTADEC-11-ENOATE, 1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE, 2-O-octyl-beta-D-glucopyranose, ... | | Authors: | Wang, G.-L, Qi, C.-H, Yu, L.-J. | | Deposit date: | 2023-03-24 | | Release date: | 2023-12-06 | | Method: | ELECTRON MICROSCOPY (2.85 Å) | | Cite: | New insights on the photocomplex of Roseiflexus castenholzii revealed from comparisons of native and carotenoid-depleted complexes.
J.Biol.Chem., 299, 2023
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3DPF
 | | Crystal structure of the complex between MMP-8 and a non-zinc chelating inhibitor | | Descriptor: | ACETOHYDROXAMIC ACID, CALCIUM ION, N-{[2-(2-amino-3,4-dioxocyclobut-1-en-1-yl)-1,2,3,4-tetrahydroisoquinolin-7-yl]methyl}-4-oxo-3,5,6,8-tetrahydro-4H-thiopyrano[4',3':4,5]thieno[2,3-d]pyrimidine-2-carboxamide 7,7-dioxide, ... | | Authors: | Pochetti, G, Montanari, R, Mazza, F. | | Deposit date: | 2008-07-08 | | Release date: | 2009-03-03 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Extra Binding Region Induced by Non-Zinc Chelating Inhibitors into the S(1)' Subsite of Matrix Metalloproteinase 8 (MMP-8)
J.Med.Chem., 52, 2009
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6YKK
 | | Neisseria gonorrhoeae Leucyl-tRNA Synthetase in Complex with Compound 15 | | Descriptor: | 1,2-ETHANEDIOL, Leucine--tRNA ligase, MAGNESIUM ION, ... | | Authors: | Pang, L, Strelkov, S.V, Weeks, S.D. | | Deposit date: | 2020-04-06 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.236 Å) | | Cite: | Synthesis and structure-activity studies of novel anhydrohexitol-based Leucyl-tRNA synthetase inhibitors.
Eur.J.Med.Chem., 211, 2021
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3DU7
 | | Tubulin-colchicine-phomopsin A: Stathmin-like domain complex | | Descriptor: | 2-MERCAPTO-N-[1,2,3,10-TETRAMETHOXY-9-OXO-5,6,7,9-TETRAHYDRO-BENZO[A]HEPTALEN-7-YL]ACETAMIDE, GUANOSINE-5'-DIPHOSPHATE, GUANOSINE-5'-TRIPHOSPHATE, ... | | Authors: | Cormier, A, Marchand, M, Ravelli, R.B, Knossow, M, Gigant, B. | | Deposit date: | 2008-07-17 | | Release date: | 2008-10-21 | | Last modified: | 2023-11-01 | | Method: | X-RAY DIFFRACTION (4.1 Å) | | Cite: | Structural insight into the inhibition of tubulin by vinca domain peptide ligands
Embo Rep., 9, 2008
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6YIN
 | | Crystal structure of the first bromodomain of BRD4 in complex with a benzo-diazepine ligand | | Descriptor: | (4~{R})-~{N}-[3-(7-methoxy-3,4-dihydro-2~{H}-quinolin-1-yl)propyl]-4-methyl-2-oxidanylidene-1,3,4,5-tetrahydro-1,5-benzodiazepine-6-carboxamide, Bromodomain-containing protein 4 | | Authors: | Picaud, S, Brand, M, Tobias, K, von Delft, F, Arrowsmith, C.H, Edwards, A.M, Bountra, C, Conway, S, Filippakopoulos, P. | | Deposit date: | 2020-04-01 | | Release date: | 2020-04-15 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Crystal structure of the first bromodomain of BRD4 in complex with a benzo-diazepine ligand
To Be Published
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