8S0O
 
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | 3-[4-chloranyl-2-(1H-pyrazol-4-ylmethyl)indazol-5-yl]-5-methyl-6-(piperazin-1-ylmethyl)-1H-pyrrolo[3,2-b]pyridine, FORMIC ACID, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-14 | | Release date: | 2024-03-20 | | Last modified: | 2024-04-10 | | Method: | X-RAY DIFFRACTION (1.834 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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7N2Z
 | | Crystal Structure of a de Novo Three-stranded Coiled Coil Peptide Containing Trigonal Pyrmidal Pb(II) complexes in the dual Tris-thiolate Site | | Descriptor: | CHLORIDE ION, LEAD (II) ION, Pb(II)2-(GRAND CoilSerL16CL23C)3, ... | | Authors: | Ruckthong, L, Stuckey, J.A, Pecoraro, V.L. | | Deposit date: | 2021-05-30 | | Release date: | 2022-06-01 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Open Reading Frame 1 Protein of the Human Long Interspersed Nuclear Element 1 Retrotransposon Binds Multiple Equivalents of Lead.
J.Am.Chem.Soc., 143, 2021
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6OIN
 | | Crystal structure of MYST acetyltransferase domain in complex with inhibitor CTX-124143 | | Descriptor: | 2-fluoro-N'-[(naphthalen-2-yl)sulfonyl]benzohydrazide, GLYCEROL, Histone acetyltransferase KAT8, ... | | Authors: | Hermans, S.J, Chung, M.C, Parker, M.W, Thomas, T, Baell, J.B. | | Deposit date: | 2019-04-09 | | Release date: | 2019-07-03 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Discovery of Benzoylsulfonohydrazides as Potent Inhibitors of the Histone Acetyltransferase KAT6A.
J.Med.Chem., 62, 2019
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6OL8
 | | Crystal structure of NDM-12 metallo-beta-lactamase in complex with hydrolyzed ampicillin | | Descriptor: | (2R,4S)-2-[(R)-{[(2R)-2-amino-2-phenylacetyl]amino}(carboxy)methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid, CHLORIDE ION, Metallo-beta-lactamase NDM-12, ... | | Authors: | Raczynska, J.E, Imiolczyk, B, Jaskolski, M. | | Deposit date: | 2019-04-16 | | Release date: | 2020-04-22 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Flexible loops of New Delhi metallo-beta-lactamase modulate its activity towards different substrates.
Int.J.Biol.Macromol., 158, 2020
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8EME
 | | EGFR(T790M/V948R) in complex with ZNL-0056 | | Descriptor: | Epidermal growth factor receptor, N-{7-methyl-1-[(3S)-1-(prop-2-enoyl)azepan-3-yl]-1H-benzimidazol-2-yl}-5-(prop-2-enamido)thiophene-3-carboxamide | | Authors: | Beyett, T.S, Eck, M.J. | | Deposit date: | 2022-09-27 | | Release date: | 2023-10-18 | | Last modified: | 2024-11-13 | | Method: | X-RAY DIFFRACTION (3.32 Å) | | Cite: | Molecular Bidents with Two Electrophilic Warheads as a New Pharmacological Modality.
Acs Cent.Sci., 10, 2024
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5IHC
 | | MELK in complex with NVS-MELK12B | | Descriptor: | 4-[1-(2-fluorophenyl)-1H-pyrazol-4-yl]-3-[(piperidin-4-yl)methoxy]pyridine, Maternal embryonic leucine zipper kinase | | Authors: | Sprague, E.R, Brazell, T. | | Deposit date: | 2016-02-29 | | Release date: | 2016-06-01 | | Last modified: | 2024-03-06 | | Method: | X-RAY DIFFRACTION (2.14 Å) | | Cite: | Toward the Validation of Maternal Embryonic Leucine Zipper Kinase: Discovery, Optimization of Highly Potent and Selective Inhibitors, and Preliminary Biology Insight.
J.Med.Chem., 59, 2016
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8ENJ
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7OWN
 | | HsNMT1 in complex with both MyrCoA and peptide AKSFSKPR | | Descriptor: | ALA-LYS-SER-PHE-SER-LYS-PRO-ARG, GLYCEROL, Glycylpeptide N-tetradecanoyltransferase 1, ... | | Authors: | Dian, C, Giglione, C, Meinnel, T. | | Deposit date: | 2021-06-18 | | Release date: | 2022-12-21 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (2.1 Å) | | Cite: | Structural and Large-scale Analysis Unveil the Intertwined Paths Promoting NMT-catalyzed Lysine and Glycine Myristoylation.
J.Mol.Biol., 434, 2022
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8KI6
 | | Structure of tomato spotted wilt virus L protein binding to Ribavirin | | Descriptor: | 1-(beta-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxamide, RNA-directed RNA polymerase L | | Authors: | Cao, L, Wang, X. | | Deposit date: | 2023-08-23 | | Release date: | 2024-09-25 | | Last modified: | 2025-07-02 | | Method: | ELECTRON MICROSCOPY (3.4 Å) | | Cite: | Structural basis for the activation of plant bunyavirus replication machinery and its dual-targeted inhibition by ribavirin.
Nat.Plants, 11, 2025
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8FE2
 | | Structure of J-PKAc chimera complexed with Aplithianine A | | Descriptor: | 6-[(6M)-6-(1-methyl-1H-imidazol-5-yl)-2,3-dihydro-4H-1,4-thiazin-4-yl]-9H-purine, DnaJ homolog subfamily B member 1, cAMP-dependent protein kinase catalytic subunit alpha, ... | | Authors: | Du, L, Wilson, B.A.P, Li, N, Dalilian, M, Wang, D, Martinez Fiesco, J.A, Smith, E.A, Wamiru, A, Goncharova, E.I, Zhang, P, O'Keefe, B.R. | | Deposit date: | 2022-12-05 | | Release date: | 2023-10-18 | | Last modified: | 2024-11-20 | | Method: | X-RAY DIFFRACTION (2.34 Å) | | Cite: | Discovery and Synthesis of a Naturally Derived Protein Kinase Inhibitor that Selectively Inhibits Distinct Classes of Serine/Threonine Kinases.
J.Nat.Prod., 86, 2023
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6ZA3
 | | Structure of the transcriptional repressor Atu1419 (VanR) from agrobacterium fabrum in complex a palindromic DNA (C2221 space group) | | Descriptor: | 1,2-ETHANEDIOL, ACETATE ION, CHLORIDE ION, ... | | Authors: | Morera, S, Vigouroux, A, Legrand, P. | | Deposit date: | 2020-06-04 | | Release date: | 2020-12-02 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Characterization of the first tetrameric transcription factor of the GntR superfamily with allosteric regulation from the bacterial pathogen Agrobacterium fabrum.
Nucleic Acids Res., 49, 2021
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7OWO
 | | HsNMT1 in complex with both MyrCoA and N-acetylated KSFSKPR peptide | | Descriptor: | COENZYME A, GLYCEROL, Glycylpeptide N-tetradecanoyltransferase 1, ... | | Authors: | Dian, C, Giglione, C, Meinnel, T. | | Deposit date: | 2021-06-18 | | Release date: | 2022-12-21 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.7 Å) | | Cite: | Structural and Large-scale Analysis Unveil the Intertwined Paths Promoting NMT-catalyzed Lysine and Glycine Myristoylation.
J.Mol.Biol., 434, 2022
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8E45
 | | E. coli 50S ribosome bound to antibiotic analog SLC17 | | Descriptor: | 2-{[(2S,3R,4S,6R)-2-{[(2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-13-{[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy}-3,5,6,8,10,12,14-heptamethyl-15-oxo-1-oxa-6-azacyclopentadecan-11-yl]oxy}-3-hydroxy-6-methyloxan-4-yl](methyl)amino}-N-{[(5S)-3-{(4M)-3-fluoro-4-[(6P)-6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}acetamide (non-preferred name), 23S ribosomal RNA, 50S ribosomal protein L13, ... | | Authors: | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | | Deposit date: | 2022-08-17 | | Release date: | 2023-06-28 | | Last modified: | 2025-03-19 | | Method: | ELECTRON MICROSCOPY (2.3 Å) | | Cite: | SLC collection of antibiotic analogs
To Be Published
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8E47
 | | E. coli 50S ribosome bound to antibiotic analog SLC26 | | Descriptor: | (2R,3S,4R,5R,8R,10R,11R,12S,13S,14R)-2-ethyl-3,4,10-trihydroxy-3,5,6,8,10,12,14-heptamethyl-15-oxo-11-({3,4,6-trideoxy-3-[(2-{[2-({[(5S)-3-{(4M)-3-fluoro-4-[(6P)-6-(2-methyl-2H-tetrazol-5-yl)pyridin-3-yl]phenyl}-2-oxo-1,3-oxazolidin-5-yl]methyl}amino)-2-oxoethyl]sulfanyl}ethyl)(methyl)amino]-beta-D-xylo-hexopyranosyl}oxy)-1-oxa-6-azacyclopentadecan-13-yl 2,6-dideoxy-3-C-methyl-3-O-methyl-alpha-L-ribo-hexopyranoside, 23S ribosomal RNA, 50S ribosomal protein L13, ... | | Authors: | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | | Deposit date: | 2022-08-17 | | Release date: | 2023-06-28 | | Last modified: | 2025-03-19 | | Method: | ELECTRON MICROSCOPY (2.32 Å) | | Cite: | SLC collection of antibiotic analogs
To Be Published
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8S0Q
 | | A fragment-based inhibitor of SHP2 | | Descriptor: | (1S,5R)-8-[3-[2,3-bis(chloranyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-6-yl]-8-azabicyclo[3.2.1]octan-3-amine, Tyrosine-protein phosphatase non-receptor type 11 | | Authors: | Cleasby, A, Price, A. | | Deposit date: | 2024-02-14 | | Release date: | 2024-03-20 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.872 Å) | | Cite: | Fragment-Based Discovery of Allosteric Inhibitors of SH2 Domain-Containing Protein Tyrosine Phosphatase-2 (SHP2).
J.Med.Chem., 67, 2024
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7RJR
 | | Crystal structure of human Bromodomain containing protein 4 (BRD4) in complex with BCLTF1 | | Descriptor: | 1,2-ETHANEDIOL, Bcl-2-associated transcription factor 1, Bromodomain-containing protein 4, ... | | Authors: | Fedorov, E, Islam, K, Ghosh, A. | | Deposit date: | 2021-07-21 | | Release date: | 2022-08-03 | | Last modified: | 2024-10-09 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Uncovering the Bromodomain Interactome using Site-Specific Azide-Acetyllysine Photochemistry, Proteomic Profiling and Structural Characterization
To Be Published
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4YIS
 | | Crystal Structure of LAGLIDADG Meganuclease I-CpaMI Bound to Uncleaved DNA | | Descriptor: | 1,2-ETHANEDIOL, CALCIUM ION, DNA (28-MER), ... | | Authors: | Hallinan, J.P, Kaiser, B.K, Stoddard, B.L. | | Deposit date: | 2015-03-02 | | Release date: | 2016-03-23 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (2.89 Å) | | Cite: | Indirect DNA Sequence Recognition and Its Impact on Nuclease Cleavage Activity.
Structure, 24, 2016
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6QP5
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8E49
 | | E. coli 50S ribosome bound to antibiotic analog SLC31 | | Descriptor: | 23S ribosomal RNA, 50S ribosomal protein L13, 50S ribosomal protein L15, ... | | Authors: | Pellegrino, J, Lee, D.J, Fraser, J.S, Seiple, I.B. | | Deposit date: | 2022-08-17 | | Release date: | 2023-06-28 | | Last modified: | 2025-03-19 | | Method: | ELECTRON MICROSCOPY (2.05 Å) | | Cite: | SLC collection of antibiotic analogs
To Be Published
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6WQ7
 | | Carbonic Anhydrase II Complexed with 2-((3-Aminopropyl)(phenethyl)amino)-N-(4-fluorobenzyl)-N-(4-sulfamoylphenethyl)acetamide | | Descriptor: | 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL, Carbonic anhydrase 2, N~2~-(3-aminopropyl)-N-[(4-fluorophenyl)methyl]-N~2~-(2-phenylethyl)-N-[2-(4-sulfamoylphenyl)ethyl]glycinamide, ... | | Authors: | Andring, J.T, Combs, J.E, Lomelino, C, McKenna, R. | | Deposit date: | 2020-04-28 | | Release date: | 2020-06-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.304 Å) | | Cite: | Sulfonamide Inhibitors of Human Carbonic Anhydrases Designed through a Three-Tails Approach: Improving Ligand/Isoform Matching and Selectivity of Action.
J.Med.Chem., 63, 2020
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6NYW
 | | Structure of spastin AAA domain N527C mutant in complex with 8-fluoroquinazoline-based inhibitor | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, ACETATE ION, N-(5-tert-butyl-1H-pyrazol-3-yl)-8-fluoro-2-[(2R)-2-methylpiperazin-1-yl]quinazolin-4-amine, ... | | Authors: | Pisa, R, Cupido, T, Kapoor, T.M. | | Deposit date: | 2019-02-12 | | Release date: | 2019-03-27 | | Last modified: | 2023-10-11 | | Method: | X-RAY DIFFRACTION (2.189 Å) | | Cite: | Designing Allele-Specific Inhibitors of Spastin, a Microtubule-Severing AAA Protein.
J. Am. Chem. Soc., 141, 2019
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7RJK
 | | Crystal structure of human Bromodomain containing protein 3 (BRD3) in complex with hnRNPK | | Descriptor: | 1,2-ETHANEDIOL, Bromodomain-containing protein 3, GLYCEROL, ... | | Authors: | Fedorov, E, Islam, K, Ghosh, A. | | Deposit date: | 2021-07-21 | | Release date: | 2022-08-03 | | Last modified: | 2024-11-06 | | Method: | X-RAY DIFFRACTION (1.85 Å) | | Cite: | Uncovering the Bromodomain Interactome using Site-Specific Azide-Acetyllysine Photochemistry, Proteomic Profiling and Structural Characterization
Biorxiv, 2021
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9HBL
 | | SmsC2B2 complex from M. jannaschii (monoclinic form) | | Descriptor: | 1,2-ETHANEDIOL, Iron-sulfur cluster assembly SufBD family protein MJ0034, SULFATE ION, ... | | Authors: | Mechaly, A.E, Dussouchaud, M, Haouz, A, Betton, J.M, Barras, F. | | Deposit date: | 2024-11-07 | | Release date: | 2025-06-04 | | Last modified: | 2025-08-13 | | Method: | X-RAY DIFFRACTION (2.191 Å) | | Cite: | Ancestral [Fe-S] biogenesis system SMS has a unique mechanism of cluster assembly and sulfur utilization.
Plos Biol., 23, 2025
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7MLP
 | | Crystal structure of ricin A chain in complex with 5-(2,6-dimethylphenyl)thiophene-2-carboxylic acid | | Descriptor: | 1,2-ETHANEDIOL, 5-(2,6-dimethylphenyl)thiophene-2-carboxylic acid, Ricin, ... | | Authors: | Harijan, R.K, Li, X.P, Cao, B, Augeri, D, Bonanno, J.B, Almo, S.C, Tumer, N.E, Schramm, V.L. | | Deposit date: | 2021-04-28 | | Release date: | 2022-02-09 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Synthesis and Structural Characterization of Ricin Inhibitors Targeting Ribosome Binding Using Fragment-Based Methods and Structure-Based Design.
J.Med.Chem., 64, 2021
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6WW1
 | | Crystal structure of the LmFPPS mutant E97Y | | Descriptor: | 3-butyl-1-(2,2-diphosphonoethyl)pyridinium, ACETATE ION, CALCIUM ION, ... | | Authors: | Maheshwari, S, Kim, Y.S, Gabelli, S.B. | | Deposit date: | 2020-05-07 | | Release date: | 2020-10-07 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.05 Å) | | Cite: | Identifying Structural Determinants of Product Specificity in Leishmania major Farnesyl Diphosphate Synthase.
Biochemistry, 59, 2020
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