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Title

Impact of AlphaFold on structure prediction of protein complexes: The CASP15-CAPRI experiment

AuthorsLensink, Marc F.; Brysbaert, Guillaume; Raouraoua, Nessim; Bates, Paul A.; Giulini, Marco; Honorato, Rodrigo V.; van Noort, Charlotte; Teixeira, Joao M. C.; Bonvin, Alexandre M. J. J.; Kong, Ren; Shi, Hang; Samsonov, Sergey A.; Slusarz, Rafal; Zieba, Karolina; Sieradzan, Adam K.; Czaplewski, Cezary; Kobayashi, Shinpei; Miyakawa, Yuta; Kiyota, Yasuomi; Takeda-Shitaka, Mayuko; Olechnovic, Kliment; Wallner, Bjorn; Valancauskas, Lukas; Dapkunas, Justas; Venclovas, Ceslovas; Yang, Lin; Hou, Chengyu; He, Xiaodong; Guo, Shuai; Jiang, Shenda; Ma, Xiaoliang; Duan, Rui; Qui, Liming; Xu, Xianjin; Lu, Xufeng; Zou, Xiaoqin; Velankar, Sameer; Wodak, Shoshana J.; Chang, Shan; Liu, Jian; Guo, Zhiye; Chen, Xiao; Morehead, Alex; Roy, Raj S.; Wu, Tianqi; Giri, Nabin; Quadir, Farhan; Chen, Chen; Cheng, Jianlin; Del Carpio, Carlos A.; Ichiishi, Eichiro; Rodríguez-Lumbreras, Luis A. CSIC ORCID ; Fernández-Recio, Juan CSIC ORCID ; Harmalkar, Ameya; Chu, Lee-Shin; Canner, Sam; Smanta, Rituparna; Gray, Jeffrey J.; Li, Hao; Lin, Peicong; He, Jiahua; Tao, Huanyu; Huang, Sheng-You; Roel-Touris, Jorge CSIC ORCID; Jimenez-Garcia, Brian; Christoffer, Charles W.; Jain, Anika J.; Kagaya, Yuki; Kannan, Harini; Nakamura, Tsukasa; Terashi, Genki; Verburgt, Jacob C.; Zhang, Yuanyuan; Zhang, Zicong; Fujuta, Hayato; Sekijima, Masakazu; Kihara, Daisuke; Khan, Omeir; Kotelnikov, Sergei; Ghani, Usman; Padhorny, Dzmitry; Beglov, Dmitri; Vajda, Sandor; Kozakov, Dima; Negi, Surendra S.; Ricciardelli, Tiziana; Barradas-Bautista, Didier; Cao, Zhen; Chawla, Mohit; Cavallo, Luigi; Oliva, Romina; Yin, Rui; Cheung, Melyssa; Guest, Johnathan D.; Lee, Jessica; Pierce, Brian G.; Shor, Ben; Cohen, Tomer; Halfon, Matan; Schneidman-Duhovny, Dina; Zhu, Shaowen; Yin, Rujie; Sun, Yuanfei; Shen, Yang; Maszota-Zieleniak, Martyna; Bojarski, Krzysztof K.; Lubecka, Emilia A.; Marcisz, Mateusz; Danielsson, Annemarie; Dziadek, Lukasz; Gaardlos, Margrethe; Gieldon, Artur; Liwo, Adam
KeywordsAlphaFold
CAPRI;
CASP
Blind prediction
Deep learning
Protein assemblies
Protein complexes
Protein-protein interaction
Issue DateDec-2023
PublisherJohn Wiley & Sons
CitationProteins - Structure Function and Bioinformatics 91(12): 1658-1683 (2023)
AbstractWe present the results for CAPRI Round 54, the 5th joint CASP-CAPRI protein assembly prediction challenge. The Round offered 37 targets, including 14 homodimers, 3 homo-trimers, 13 heterodimers including 3 antibody-antigen complexes, and 7 large assemblies. On average ~70 CASP and CAPRI predictor groups, including more than 20 automatics servers, submitted models for each target. A total of 21 941 models submitted by these groups and by 15 CAPRI scorer groups were evaluated using the CAPRI model quality measures and the DockQ score consolidating these measures. The prediction performance was quantified by a weighted score based on the number of models of acceptable quality or higher submitted by each group among their five best models. Results show substantial progress achieved across a significant fraction of the 60+ participating groups. High-quality models were produced for about 40% of the targets compared to 8% two years earlier. This remarkable improvement is due to the wide use of the AlphaFold2 and AlphaFold2-Multimer software and the confidence metrics they provide. Notably, expanded sampling of candidate solutions by manipulating these deep learning inference engines, enriching multiple sequence alignments, or integration of advanced modeling tools, enabled top performing groups to exceed the performance of a standard AlphaFold2-Multimer version used as a yard stick. This notwithstanding, performance remained poor for complexes with antibodies and nanobodies, where evolutionary relationships between the binding partners are lacking, and for complexes featuring conformational flexibility, clearly indicating that the prediction of protein complexes remains a challenging problem.
Publisher version (URL)https://doi.org/10.1002/prot.26609
URIhttp://hdl.handle.net/10261/347795
DOI10.1002/prot.26609
ISSN0887-3585
E-ISSN1097-0134
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