7RUY
 
 | | Crystal structure of the BCL6 BTB domain in complex with OICR-8388 | | Descriptor: | B-cell lymphoma 6 protein, FORMIC ACID, N-(3-chloropyridin-4-yl)-2-(2-{[(2,4-dimethoxyphenyl)methyl]amino}-4-oxo-3,4-dihydro-7H-pyrrolo[2,3-d]pyrimidin-7-yl)acetamide | | Authors: | Kuntz, D.A, Prive, G.G. | | Deposit date: | 2021-08-18 | | Release date: | 2022-11-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.27 Å) | | Cite: | Crystal structure of the BCL6 BTB domain in complex with OICR-8388
To Be Published
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2XX2
 | | Macrolactone Inhibitor bound to HSP90 N-term | | Descriptor: | (5E)-13-CHLORO-14,16-DIHYDROXY-3,4,7,8,9,10-HEXAHYDRO-2-BENZAZACYCLOTETRADECINE-1,11(2H,12H)-DIONE, ATP-DEPENDENT MOLECULAR CHAPERONE HSP82, GLYCEROL | | Authors: | Moody, C.J, Prodromou, C, Pearl, L.H, Roe, S.M. | | Deposit date: | 2010-11-08 | | Release date: | 2011-11-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Targeting the Hsp90 Molecular Chaperone with Novel Macrolactams. Synthesis, Structural, Binding, and Cellular Studies.
Acs Chem.Biol., 6, 2011
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8A0L
 | | Tubulin-CW1-complex | | Descriptor: | (3~{S},4~{R},8~{S},10~{S},12~{S},14~{S})-14-[(~{Z},4~{R})-4-(hydroxymethyl)hex-2-en-2-yl]-4,12-dimethoxy-9,9-dimethyl-3,8,10-tris(oxidanyl)-1-oxacyclotetradecan-2-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Prota, A.E, Diaz, J.F, Steinmetz, M.O, Oliva, M.A. | | Deposit date: | 2022-05-28 | | Release date: | 2022-12-14 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.9981 Å) | | Cite: | Chemical modulation of microtubule structure through the laulimalide/peloruside site.
Structure, 31, 2023
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6H2Q
 | | Crystal Structure of Arg184Gln mutant of Human Prolidase with Mn ions and LeuPro ligand | | Descriptor: | GLYCEROL, LEUCINE, MANGANESE (II) ION, ... | | Authors: | Wilk, P, Piwowarczyk, R, Weiss, M.S. | | Deposit date: | 2018-07-14 | | Release date: | 2018-08-15 | | Last modified: | 2024-10-16 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Structural basis for prolidase deficiency disease mechanisms.
FEBS J., 285, 2018
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8A1A
 | | Structure of a leucinostatin derivative determined by host lattice display : L1F11V1 construct | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(2-methoxyethoxy)-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one, ... | | Authors: | Mittl, P.R.E. | | Deposit date: | 2022-06-01 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Structure of a hydrophobic leucinostatin derivative determined by host lattice display.
Acta Crystallogr D Struct Biol, 78, 2022
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8HF8
 | | Human PPAR delta ligand binding domain in complex with a synthetic agonist V1 | | Descriptor: | 2-[4-[[2,5-bis(oxidanylidene)-3-[4-(trifluoromethyl)phenyl]imidazolidin-1-yl]methyl]-2,6-dimethyl-phenoxy]-2-methyl-propanoic acid, Peroxisome proliferator-activated receptor delta, octyl beta-D-glucopyranoside | | Authors: | Dai, L, Sun, H.B, Yuan, H.L, Feng, Z.Q. | | Deposit date: | 2022-11-09 | | Release date: | 2023-09-06 | | Method: | X-RAY DIFFRACTION (2.11 Å) | | Cite: | Discovery of the First Subnanomolar PPAR alpha / delta Dual Agonist for the Treatment of Cholestatic Liver Diseases.
J.Med.Chem., 66, 2023
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7ZHT
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8TJH
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8A19
 | | Structure of a leucinostatin derivative determined by host lattice display : L1E4V1 construct | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, 6-(2-methoxyethoxy)-11,15-dimethyl-8-oxa-2,11,15,19,21,23-hexazatetracyclo[15.6.1.13,7.020,24]pentacosa-1(23),3(25),4,6,17,20(24),21-heptaen-10-one, ... | | Authors: | Mittl, P.R.E. | | Deposit date: | 2022-06-01 | | Release date: | 2022-12-07 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.358 Å) | | Cite: | Structure of a hydrophobic leucinostatin derivative determined by host lattice display.
Acta Crystallogr D Struct Biol, 78, 2022
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7ZHU
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6H6K
 | | The structure of the FKR mutant of the archaeal translation initiation factor 2 gamma subunit in complex with GDPCP, obtained in the absence of magnesium salts in the crystallization solution. | | Descriptor: | 1,2-ETHANEDIOL, PHOSPHOMETHYLPHOSPHONIC ACID GUANYLATE ESTER, SODIUM ION, ... | | Authors: | Nikonov, O, Kravchenko, O, Nevskaya, N, Stolboushkina, E, Gabdulkhakov, A, Garber, M, Nikonov, S. | | Deposit date: | 2018-07-27 | | Release date: | 2019-04-17 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | The third structural switch in the archaeal translation initiation factor 2 (aIF2) molecule and its possible role in the initiation of GTP hydrolysis and the removal of aIF2 from the ribosome.
Acta Crystallogr D Struct Biol, 75, 2019
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7RY6
 | | Solution NMR structural bundle of the first cyclization domain from yersiniabactin synthetase (Cy1) impacted by dynamics | | Descriptor: | HMWP2 nonribosomal peptide synthetase | | Authors: | Kancherla, A.K, Mishra, S.H, Marincin, K.A, Nerli, S, Sgourakis, N.G, Dowling, D.P, Bouvignies, G, Frueh, D.P. | | Deposit date: | 2021-08-24 | | Release date: | 2022-07-13 | | Last modified: | 2024-05-15 | | Method: | SOLUTION NMR | | Cite: | Global protein dynamics as communication sensors in peptide synthetase domains.
Sci Adv, 8, 2022
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9H76
 | | Bacterial LAT transporter BASC in complex with L-Ala and NB53 | | Descriptor: | ALANINE, Nanobody NB53, Putative amino acid/polyamine transport protein | | Authors: | Fort, J, Palacin, M. | | Deposit date: | 2024-10-26 | | Release date: | 2025-01-01 | | Last modified: | 2025-02-19 | | Method: | ELECTRON MICROSCOPY (2.9 Å) | | Cite: | The conserved lysine residue in transmembrane helix 5 is pivotal for the cytoplasmic gating of the L-amino acid transporters.
Pnas Nexus, 4, 2025
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9HHW
 | | Crystal structure of TTBK1 with a covalent compound GCL95 | | Descriptor: | Tau-tubulin kinase 1, ~{N}-[2-(1~{H}-pyrrolo[2,3-b]pyridin-5-yl)phenyl]propanamide | | Authors: | Wang, G, Seidler, N, Gehringer, M, Knapp, S, Structural Genomics Consortium (SGC) | | Deposit date: | 2024-11-22 | | Release date: | 2025-01-08 | | Last modified: | 2025-02-26 | | Method: | X-RAY DIFFRACTION (3 Å) | | Cite: | Probing the Protein Kinases' Cysteinome by Covalent Fragments.
Angew.Chem.Int.Ed.Engl., 64, 2025
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7T8P
 | | CRYSTAL STRUCTURE OF T151V CAO1 | | Descriptor: | CHLORIDE ION, Carotenoid oxygenase 1, FE (II) ION | | Authors: | Daruwalla, A, Kiser, P.D. | | Deposit date: | 2021-12-16 | | Release date: | 2023-07-05 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Spectroscopy and crystallography define carotenoid oxygenases as a new subclass of mononuclear non-heme Fe II enzymes.
J.Biol.Chem., 2025
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2Y1R
 | | Structure of MecA121 & ClpC N-domain complex | | Descriptor: | ADAPTER PROTEIN MECA 1, NEGATIVE REGULATOR OF GENETIC COMPETENCE CLPC/MECB, S,R MESO-TARTARIC ACID | | Authors: | Wang, F, Mei, Z.Q, Wang, J.W, Shi, Y.G. | | Deposit date: | 2010-12-10 | | Release date: | 2011-03-16 | | Last modified: | 2023-12-20 | | Method: | X-RAY DIFFRACTION (2.595 Å) | | Cite: | Structure and Mechanism of the Hexameric Meca-Clpc Molecular Machine.
Nature, 471, 2011
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9BEE
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7T8Q
 | | CRYSTAL STRUCTURE OF T151G CAO1 | | Descriptor: | CHLORIDE ION, Carotenoid oxygenase 1, FE (II) ION | | Authors: | Daruwalla, A, Kiser, P.D. | | Deposit date: | 2021-12-16 | | Release date: | 2023-07-05 | | Last modified: | 2025-04-09 | | Method: | X-RAY DIFFRACTION (2.15 Å) | | Cite: | Spectroscopy and crystallography define carotenoid oxygenases as a new subclass of mononuclear non-heme Fe II enzymes.
J.Biol.Chem., 2025
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1KMV
 | | HUMAN DIHYDROFOLATE REDUCTASE COMPLEXED WITH NADPH AND (Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE (SRI-9662), A LIPOPHILIC ANTIFOLATE | | Descriptor: | (Z)-6-(2-[2,5-DIMETHOXYPHENYL]ETHEN-1-YL)-2,4-DIAMINO-5-METHYLPYRIDO[2,3-D]PYRIMIDINE, DIHYDROFOLATE REDUCTASE, DIMETHYL SULFOXIDE, ... | | Authors: | Klon, A.E, Heroux, A, Ross, L.J, Pathak, V, Johnson, C.A, Piper, J.R, Borhani, D.W. | | Deposit date: | 2001-12-17 | | Release date: | 2002-07-10 | | Last modified: | 2024-04-03 | | Method: | X-RAY DIFFRACTION (1.05 Å) | | Cite: | Atomic structures of human dihydrofolate reductase complexed with NADPH and two lipophilic antifolates at 1.09 a and 1.05 a resolution.
J.Mol.Biol., 320, 2002
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9BF9
 | | Human LAG-3-HLA-DR1 complex | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, DI(HYDROXYETHYL)ETHER, HLA class II histocompatibility antigen DR beta chain, ... | | Authors: | Petersen, J, Rossjohn, J. | | Deposit date: | 2024-04-17 | | Release date: | 2024-12-25 | | Method: | X-RAY DIFFRACTION (3.4 Å) | | Cite: | Crystal structure of the human LAG-3-HLA-DR1-peptide complex.
Sci Immunol, 9, 2024
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7ZQV
 | | Structure of the SARS-CoV-2 main protease in complex with AG7404 | | Descriptor: | 3C-like proteinase nsp5, ethyl (4R)-4-({(2S)-2-[3-{[(5-methyl-1,2-oxazol-3-yl)carbonyl]amino}-2-oxopyridin-1(2H)-yl]pent-4-ynoyl}amino)-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate | | Authors: | Fabrega-Ferrer, M, Herrera-Morande, A, Perez-Saavedra, J, Coll, M. | | Deposit date: | 2022-05-03 | | Release date: | 2022-12-28 | | Last modified: | 2025-04-02 | | Method: | X-RAY DIFFRACTION (2.26 Å) | | Cite: | Structure and inhibition of SARS-CoV-1 and SARS-CoV-2 main proteases by oral antiviral compound AG7404.
Antiviral Res., 208, 2022
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6GS5
 | | NMR structure of temporin L in SDS micelles | | Descriptor: | Temporin-L | | Authors: | Manzo, G, Mason, J.A. | | Deposit date: | 2018-06-13 | | Release date: | 2018-07-18 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | Temporin L and aurein 2.5 have identical conformations but subtly distinct membrane and antibacterial activities.
Sci Rep, 9, 2019
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9C7D
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6GS9
 | | NMR structure of aurein 2.5 in SDS micelles | | Descriptor: | Aurein 2.5 | | Authors: | Manzo, G, Mason, J.A. | | Deposit date: | 2018-06-13 | | Release date: | 2018-07-18 | | Last modified: | 2024-06-19 | | Method: | SOLUTION NMR | | Cite: | Temporin L and aurein 2.5 have identical conformations but subtly distinct membrane and antibacterial activities.
Sci Rep, 9, 2019
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7NLV
 | | WILDTYPE CORE-STREPTAVIDIN WITH a conjugated BIOTINYLATED PYRROLIDINE II | | Descriptor: | 5-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)-N-((S)-pyrrolidin-3-yl)pentanamide, Streptavidin | | Authors: | Nodling, A.R, Santi, N, Tsai, Y.H, Rizkallah, P, Luk, L.Y.P, Jin, Y. | | Deposit date: | 2021-02-22 | | Release date: | 2022-03-02 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | The role of streptavidin and its variants in catalysis by biotinylated secondary amines.
Org.Biomol.Chem., 19, 2021
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