Suppr超能文献

哪些隐秘的靶点是可行的药物作用目标?

Which cryptic sites are feasible drug targets?

机构信息

Department of Biomedical Engineering, Boston University, Boston, MA 02215, USA.

Department of Applied Mathematics and Statistics, Stony Brook University, Stony Brook, NY 11794, USA; Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, NY 11794, USA.

出版信息

Drug Discov Today. 2024 Nov;29(11):104197. doi: 10.1016/j.drudis.2024.104197. Epub 2024 Oct 4.

Abstract

Cryptic sites can expand the space of druggable proteins, but the potential usefulness of such sites needs to be investigated before any major effort. Given that the binding pockets are not formed, the druggability of such sites is not well understood. The analysis of proteins and their ligands shows that cryptic sites that are formed primarily by the motion of side chains moving out of the pocket to enable ligand binding generally do not bind drug-sized molecules with sufficient potency. By contrast, sites that are formed by loop or hinge motion are potentially valuable drug targets. Arguments are provided to explain the underlying causes in terms of classical enzyme inhibition theory and the kinetics of side chain motion and ligand binding.

摘要

隐匿位点可以扩展可成药蛋白的空间,但在投入大量精力之前,需要对这些位点的潜在用途进行研究。由于结合口袋尚未形成,因此对于这些位点的成药性还没有很好的理解。通过对蛋白质及其配体的分析发现,主要由侧链运动离开口袋以允许配体结合而形成的隐匿位点通常不能与具有足够效力的药物大小的分子结合。相比之下,由环或铰链运动形成的位点则可能是有价值的药物靶点。通过提供论据,从经典酶抑制理论和侧链运动及配体结合的动力学角度解释了其潜在的原因。

相似文献

1
Which cryptic sites are feasible drug targets?
Drug Discov Today. 2024 Nov;29(11):104197. doi: 10.1016/j.drudis.2024.104197. Epub 2024 Oct 4.
2
Structure-Based Analysis of Cryptic-Site Opening.
Structure. 2020 Feb 4;28(2):223-235.e2. doi: 10.1016/j.str.2019.11.007. Epub 2019 Dec 3.
3
Exploring the structural origins of cryptic sites on proteins.
Proc Natl Acad Sci U S A. 2018 Apr 10;115(15):E3416-E3425. doi: 10.1073/pnas.1711490115. Epub 2018 Mar 26.
4
Understanding Cryptic Pocket Formation in Protein Targets by Enhanced Sampling Simulations.
J Am Chem Soc. 2016 Nov 2;138(43):14257-14263. doi: 10.1021/jacs.6b05425. Epub 2016 Oct 20.
5
Small Glycols Discover Cryptic Pockets on Proteins for Fragment-Based Approaches.
J Chem Inf Model. 2021 Mar 22;61(3):1322-1333. doi: 10.1021/acs.jcim.0c01126. Epub 2021 Feb 11.
6
CryptoSite: Expanding the Druggable Proteome by Characterization and Prediction of Cryptic Binding Sites.
J Mol Biol. 2016 Feb 22;428(4):709-719. doi: 10.1016/j.jmb.2016.01.029. Epub 2016 Feb 5.
7
Cryptic binding sites on proteins: definition, detection, and druggability.
Curr Opin Chem Biol. 2018 Jun;44:1-8. doi: 10.1016/j.cbpa.2018.05.003. Epub 2018 May 23.
8
Structural conservation of druggable hot spots in protein-protein interfaces.
Proc Natl Acad Sci U S A. 2011 Aug 16;108(33):13528-33. doi: 10.1073/pnas.1101835108. Epub 2011 Aug 1.
9
Combined Physics- and Machine-Learning-Based Method to Identify Druggable Binding Sites Using SILCS-Hotspots.
J Chem Inf Model. 2024 Oct 14;64(19):7743-7757. doi: 10.1021/acs.jcim.4c01189. Epub 2024 Sep 16.

引用本文的文献

1
Recent computational advances in the identification of cryptic binding sites for drug discovery.
Bioinform Adv. 2025 Jul 1;5(1):vbaf156. doi: 10.1093/bioadv/vbaf156. eCollection 2025.
2
Allostery in Disease: Anticancer Drugs, Pockets, and the Tumor Heterogeneity Challenge.
J Mol Biol. 2025 Feb 26:169050. doi: 10.1016/j.jmb.2025.169050.

本文引用的文献

1
Conservation of Hot Spots and Ligand Binding Sites in Protein Models by AlphaFold2.
J Chem Inf Model. 2024 Feb 12;64(3):960-973. doi: 10.1021/acs.jcim.3c01761. Epub 2024 Jan 22.
2
Accelerating Cryptic Pocket Discovery Using AlphaFold.
J Chem Theory Comput. 2023 Jul 25;19(14):4355-4363. doi: 10.1021/acs.jctc.2c01189. Epub 2023 Mar 22.
5
Mapping the binding sites of challenging drug targets.
Curr Opin Struct Biol. 2022 Aug;75:102396. doi: 10.1016/j.sbi.2022.102396. Epub 2022 May 27.
6
Cosolvent Simulations with Fragment-Bound Proteins Identify Hot Spots to Direct Lead Growth.
J Chem Theory Comput. 2022 Jun 14;18(6):3829-3844. doi: 10.1021/acs.jctc.1c01054. Epub 2022 May 9.
7
How does a small molecule bind at a cryptic binding site?
PLoS Comput Biol. 2022 Mar 3;18(3):e1009817. doi: 10.1371/journal.pcbi.1009817. eCollection 2022 Mar.
8
Hidden allosteric sites and De-Novo drug design.
Expert Opin Drug Discov. 2022 Mar;17(3):283-295. doi: 10.1080/17460441.2022.2017876. Epub 2021 Dec 21.
9
Advances in targeting 'undruggable' transcription factors with small molecules.
Nat Rev Drug Discov. 2021 Sep;20(9):669-688. doi: 10.1038/s41573-021-00199-0. Epub 2021 May 18.
10
Elucidation of Cryptic and Allosteric Pockets within the SARS-CoV-2 Main Protease.
J Chem Inf Model. 2021 Jul 26;61(7):3495-3501. doi: 10.1021/acs.jcim.1c00140. Epub 2021 May 3.

文献AI研究员

20分钟写一篇综述,助力文献阅读效率提升50倍。

立即体验

用中文搜PubMed

大模型驱动的PubMed中文搜索引擎

马上搜索

文档翻译

学术文献翻译模型,支持多种主流文档格式。

立即体验