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Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain.

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Chaikuad A, Lang S, Brennan PE, Temperini C, Fedorov O, Hollander J, Nachane R, Abell C, Müller S, Siegal G, Knapp S
OpenAccess logo J Med Chem 59 1648-53 (2016)
Related entries: 5fdz, 5fe0, 5fe1, 5fe2, 5fe3, 5fe4, 5fe5, 5fe7, 5fe8, 5fe9

Cited: 12 times
EuropePMC logo PMID: 26731131

Abstract

The P300/CBP-associated factor plays a central role in retroviral infection and cancer development, and the C-terminal bromodomain provides an opportunity for selective targeting. Here, we report several new classes of acetyl-lysine mimetic ligands ranging from mM to low micromolar affinity that were identified using fragment screening approaches. The binding modes of the most attractive fragments were determined using high resolution crystal structures providing chemical starting points and structural models for the development of potent and selective PCAF inhibitors.

Articles - 5fe6 mentioned but not cited (2)

  1. Structure-Based Identification of Inhibitory Fragments Targeting the p300/CBP-Associated Factor Bromodomain. Chaikuad A, Lang S, Brennan PE, Temperini C, Fedorov O, Hollander J, Nachane R, Abell C, Müller S, Siegal G, Knapp S. J Med Chem 59 1648-1653 (2016)
  2. Benchmark Sets for Binding Hot Spot Identification in Fragment-Based Ligand Discovery. Wakefield AE, Yueh C, Beglov D, Castilho MS, Kozakov D, Keserű GM, Whitty A, Vajda S. J Chem Inf Model 60 6612-6623 (2020)


Reviews citing this publication (3)

  1. Bromodomain inhibitors and cancer therapy: From structures to applications. Pérez-Salvia M, Esteller M. Epigenetics 12 323-339 (2017)
  2. Chemical probes and inhibitors of bromodomains outside the BET family. Moustakim M, Clark PGK, Hay DA, Dixon DJ, Brennan PE. Medchemcomm 7 2246-2264 (2016)
  3. Target-based drug discovery: Applications of fluorescence techniques in high throughput and fragment-based screening. Kumar V, Chunchagatta Lakshman PK, Prasad TK, Manjunath K, Bairy S, Vasu AS, Ganavi B, Jasti S, Kamariah N. Heliyon 10 e23864 (2024)

Articles citing this publication (7)

  1. Rapid Covalent-Probe Discovery by Electrophile-Fragment Screening. Resnick E, Bradley A, Gan J, Douangamath A, Krojer T, Sethi R, Geurink PP, Aimon A, Amitai G, Bellini D, Bennett J, Fairhead M, Fedorov O, Gabizon R, Gan J, Guo J, Plotnikov A, Reznik N, Ruda GF, Díaz-Sáez L, Straub VM, Straub VM, Szommer T, Velupillai S, Zaidman D, Zhang Y, Coker AR, Dowson CG, Barr HM, Wang C, Huber KVM, Brennan PE, Ovaa H, von Delft F, London N. J Am Chem Soc 141 8951-8968 (2019)
  2. Discovery of a PCAF Bromodomain Chemical Probe. Moustakim M, Clark PG, Trulli L, Fuentes de Arriba AL, Ehebauer MT, Chaikuad A, Murphy EJ, Mendez-Johnson J, Daniels D, Hou CD, Lin YH, Walker JR, Hui R, Yang H, Dorrell L, Rogers CM, Monteiro OP, Fedorov O, Huber KV, Knapp S, Heer J, Dixon DJ, Brennan PE. Angew Chem Int Ed Engl 56 827-831 (2017)
  3. Discovery of small molecules targeting the tandem tudor domain of the epigenetic factor UHRF1 using fragment-based ligand discovery. Chang L, Campbell J, Raji IO, Guduru SKR, Kandel P, Nguyen M, Liu S, Tran K, Venugopal NK, Taylor BC, Holt MV, Young NL, Samuel ELG, Jain P, Santini C, Sankaran B, MacKenzie KR, Young DW. Sci Rep 11 1121 (2021)
  4. Dietary Compound Resveratrol Is a Pan-BET Bromodomain Inhibitor. Dutra LA, Heidenreich D, Silva GDBD, Man Chin C, Knapp S, Santos JLD. Nutrients 9 E1172 (2017)
  5. NMR in target driven drug discovery: why not? Keiffer S, Carneiro MG, Hollander J, Kobayashi M, Pogoryelev D, Ab E, Theisgen S, Müller G, Siegal G. J Biomol NMR 74 521-529 (2020)
  6. Virtual screen to NMR (VS2NMR): Discovery of fragment hits for the CBP bromodomain. Spiliotopoulos D, Zhu J, Wamhoff EC, Deerain N, Marchand JR, Aretz J, Rademacher C, Caflisch A. Bioorg Med Chem Lett 27 2472-2478 (2017)
  7. Unravelling novel congeners from acetyllysine mimicking ligand targeting a lysine acetyltransferase PCAF bromodomain. Suryanarayanan V, Singh SK. J Biomol Struct Dyn 36 4303-4319 (2018)


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