7ZFU
 
 | | BRD4 in complex with PepLite-Pro | | Descriptor: | (2R)-N-(3-bromanylprop-2-ynyl)-1-ethanoyl-pyrrolidine-2-carboxamide, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-04-01 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.29 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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6RC9
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7ZFN
 | | BRD4 in complex with FragLite24 | | Descriptor: | 4-bromanyl-2-oxidanyl-benzoic acid, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-04-01 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.12 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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5U0D
 | | Identification of a New Zinc Binding Chemotype by Fragment Screening | | Descriptor: | (5R)-5-(2,4-dimethoxyphenyl)-2-sulfanylidene-1,3-oxazolidin-4-one, Carbonic anhydrase 2, GLYCEROL, ... | | Authors: | Peat, T.S, Poulsen, S.A, Ren, B, Dolezal, O, Woods, L.A, Mujumdar, P, Chrysanthopoulos, P.K. | | Deposit date: | 2016-11-23 | | Release date: | 2017-08-30 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.59 Å) | | Cite: | Identification of a New Zinc Binding Chemotype by Fragment Screening.
J. Med. Chem., 60, 2017
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7RSS
 | | Kod-RI incorporating DNA, n+2 | | Descriptor: | DNA polymerase, Primer, Template | | Authors: | Hajjar, M, Chim, N, Chaput, J.C. | | Deposit date: | 2021-08-11 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (2.71 Å) | | Cite: | Crystallographic analysis of engineered polymerases synthesizing phosphonomethylthreosyl nucleic acid.
Nucleic Acids Res., 50, 2022
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6RBP
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5U0L
 | | X-ray crystal structure of fatty aldehyde dehydrogenase enzymes from Marinobacter aquaeolei VT8 complexed with a substrate | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, 1,2-ETHANEDIOL, CHLORIDE ION, ... | | Authors: | Shi, K, Mulliner, K, Barney, B.M, Aihara, H. | | Deposit date: | 2016-11-24 | | Release date: | 2017-04-26 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (2.285 Å) | | Cite: | Five Fatty Aldehyde Dehydrogenase Enzymes from Marinobacter and Acinetobacter spp. and Structural Insights into the Aldehyde Binding Pocket.
Appl. Environ. Microbiol., 83, 2017
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7ZFT
 | | BRD4 in complex with FragLite33 | | Descriptor: | 3-azanyl-5-bromanyl-1-methyl-pyridin-2-one, Bromodomain-containing protein 4, GLYCEROL | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-04-01 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.28 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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6CH8
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7ZX2
 | | Tubulin-Pelophen B complex | | Descriptor: | (3R,4S,7S,9S,11S)-3,4,11-trihydroxy-7-((R,Z)-4-(hydroxymethyl)hex-2-en-2-yl)-9-methoxy-12,12-dimethyl-6-oxa-1(1,3)-benzenacyclododecaphan-5-one, 2-(N-MORPHOLINO)-ETHANESULFONIC ACID, CALCIUM ION, ... | | Authors: | Estevez-Gallego, J, Diaz, J.F, Van der Eycken, J, Oliva, M.A. | | Deposit date: | 2022-05-20 | | Release date: | 2022-11-23 | | Last modified: | 2024-02-07 | | Method: | X-RAY DIFFRACTION (2.5 Å) | | Cite: | Chemical modulation of microtubule structure through the laulimalide/peloruside site.
Structure, 31, 2023
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6RBY
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6CB2
 | | Crystal structure of Escherichia coli UppP | | Descriptor: | (2R)-2,3-dihydroxypropyl (9Z)-octadec-9-enoate, SULFATE ION, Undecaprenyl-diphosphatase | | Authors: | Workman, S.D, Worrall, L.J, Strynadka, N.C.J. | | Deposit date: | 2018-02-01 | | Release date: | 2018-03-28 | | Last modified: | 2024-03-13 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Crystal structure of an intramembranal phosphatase central to bacterial cell-wall peptidoglycan biosynthesis and lipid recycling.
Nat Commun, 9, 2018
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5U13
 | | E. coli dihydropteroate synthase complexed with an 8-mercaptoguanine derivative: 2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,7-dihydro-6H-purin-6-one | | Descriptor: | 2-amino-8-{[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl}-1,9-dihydro-6H-purin-6-one, Dihydropteroate synthase | | Authors: | Dennis, M.L, Peat, T.S, Swarbrick, J.D. | | Deposit date: | 2016-11-27 | | Release date: | 2017-12-06 | | Last modified: | 2023-10-04 | | Method: | X-RAY DIFFRACTION (1.951 Å) | | Cite: | 8-Mercaptoguanine Derivatives as Inhibitors of Dihydropteroate Synthase.
Chemistry, 24, 2018
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6ZPJ
 | | Crystal structure of the unconventional kinetochore protein Leishmania mexicana KKT4 coiled coil domain | | Descriptor: | (4S)-2-METHYL-2,4-PENTANEDIOL, IMIDAZOLE, Leishmania mexicana KKT4 | | Authors: | Ludzia, P, Lowe, E.D, Marciano, G, Mohammed, S, Redfield, C, Akiyoshi, B. | | Deposit date: | 2020-07-08 | | Release date: | 2020-10-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural characterization of KKT4, an unconventional microtubule-binding kinetochore protein.
Structure, 29, 2021
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6FPZ
 | | Inter-alpha-inhibitor heavy chain 1, D298A | | Descriptor: | ACETATE ION, GLYCEROL, Inter-alpha-trypsin inhibitor heavy chain H1 | | Authors: | Briggs, D.C, Day, A.J. | | Deposit date: | 2018-02-12 | | Release date: | 2019-02-27 | | Last modified: | 2020-03-18 | | Method: | X-RAY DIFFRACTION (2.2 Å) | | Cite: | Inter-alpha-inhibitor heavy chain-1 has an integrin-like 3D structure mediating immune regulatory activities and matrix stabilization during ovulation
J.Biol.Chem., 2020
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7R8T
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6CHM
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7ZG1
 | | BRD4 in complex with PepLite-Tyr | | Descriptor: | Bromodomain-containing protein 4, GLYCEROL, Nalpha-acetyl-N-(3-bromoprop-2-yn-1-yl)-L-tyrosinamide | | Authors: | Turberville, S, Martin, M.P, Hope, I, Noble, M.E.M. | | Deposit date: | 2022-04-01 | | Release date: | 2022-11-23 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.16 Å) | | Cite: | Mapping Ligand Interactions of Bromodomains BRD4 and ATAD2 with FragLites and PepLites─Halogenated Probes of Druglike and Peptide-like Molecular Interactions.
J.Med.Chem., 65, 2022
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7ZMU
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6ZPM
 | | Crystal structure of the unconventional kinetochore protein Trypanosoma cruzi KKT4 coiled coil domain | | Descriptor: | THREONINE, Trypanosoma cruzi KKT4 117-218 | | Authors: | Ludzia, P, Lowe, D.E, Marciano, G, Mohammed, S, Redfield, C, Akiyoshi, B. | | Deposit date: | 2020-07-08 | | Release date: | 2020-10-21 | | Last modified: | 2024-06-19 | | Method: | X-RAY DIFFRACTION (1.9 Å) | | Cite: | Structural characterization of KKT4, an unconventional microtubule-binding kinetochore protein.
Structure, 29, 2021
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7MOY
 | | Structure of HDAC2 in complex with an inhibitor (compound 19) | | Descriptor: | (1S)-6-ethyl-N-{(1S)-1-[5-(2-ethyl-1-oxo-1,2-dihydroisoquinolin-6-yl)-1H-imidazol-2-yl]-7,7-dihydroxynonyl}-6-azaspiro[2.5]octane-1-carboxamide, CALCIUM ION, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Klein, D.J, Yu, W. | | Deposit date: | 2021-05-03 | | Release date: | 2021-07-14 | | Last modified: | 2024-05-22 | | Method: | X-RAY DIFFRACTION (1.78 Å) | | Cite: | Discovery of macrocyclic HDACs 1, 2, and 3 selective inhibitors for HIV latency reactivation.
Bioorg.Med.Chem.Lett., 47, 2021
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5HWE
 | | high resolution structure of barbiturase | | Descriptor: | (CARBAMOYLMETHYL-CARBOXYMETHYL-AMINO)-ACETIC ACID, Barbiturase, MAGNESIUM ION, ... | | Authors: | Peat, T.S, Scott, C. | | Deposit date: | 2016-01-29 | | Release date: | 2017-02-01 | | Last modified: | 2023-09-27 | | Method: | X-RAY DIFFRACTION (1.71 Å) | | Cite: | High-Resolution X-Ray Structures of Two Functionally Distinct Members of the Cyclic Amide Hydrolase Family of Toblerone Fold Enzymes.
Appl. Environ. Microbiol., 83, 2017
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6IMU
 | | The apo-structure of endo-beta-1,2-glucanase from Talaromyces funiculosus | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, CITRIC ACID, DI(HYDROXYETHYL)ETHER, ... | | Authors: | Tanaka, N, Nakajima, M, Narukawa-Nara, M, Matsunaga, H, Kamisuki, S, Aramasa, H, Takahashi, Y, Sugimoto, N, Abe, K, Miyanaga, A, Yamashita, T, Sugawara, F, Kamakura, T, Komba, S, Nakai, H, Taguchi, H. | | Deposit date: | 2018-10-23 | | Release date: | 2019-04-10 | | Last modified: | 2020-07-29 | | Method: | X-RAY DIFFRACTION (2 Å) | | Cite: | Identification, characterization, and structural analyses of a fungal endo-beta-1,2-glucanase reveal a new glycoside hydrolase family.
J.Biol.Chem., 294, 2019
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6ZPQ
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7RRF
 | | Carbonic Anhydrase IX-mimic in complex with Beta-Galactose_2C | | Descriptor: | 2-[1-(1,1,3-trioxo-2,3-dihydro-1H-1lambda~6~,2-benzothiazol-6-yl)-1H-1,2,3-triazol-4-yl]ethyl beta-L-gulopyranoside, Carbonic anhydrase 2, ZINC ION | | Authors: | Combs, J.E, McKenna, R. | | Deposit date: | 2021-08-09 | | Release date: | 2022-08-24 | | Last modified: | 2023-10-18 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Inhibition of Carbonic Anhydrase IX and Monocarboxylate Transporters 1 and 4 in breast cancer via novel inhibition with Beta-Galactose 2C
To Be Published
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