• GPCR activation mechanism
  • GPCR signalling
  • Protein-ligand interactions
  • computer-aided drug design
  • Enzyme catalysis


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Academic Experiences

Prof. Shuguang Yuan obtained his master degree in biochemistry and structural biology from the Shanghai Institute of Organic Chemistry (SIOC), Chinese Academy of Sciences in 2009. Following that, his doctoral dissertation was funded by the Maria Curia Fellowship. It was conducted in three different institutes in Europe: EPFL(Switzerland), Polish Academy of Science(Poland) and KULeuven University(Belgium). In his research, he investigated the principles of various biological systems including enzymes, kinases, ion channels, transporters and, in particular, G protein-coupled receptors (GPCRs). In June 2013, he was awarded with a PhD title with the honor of distinguished thesis. Following that, he was offered the Marie Curie ETH Postdoc Fellowship. In 2014, Prof. Yuan proposed a theory about the activation mechanism and the continuous water channel of GPCRs (Nature Communications, 2014), which are widely recognized in this area. Prof. Yuan worked at Idorsia (previously known as Actelion) Pharmaceutical Ltd in Basel as a specialist in computer-aided drug design (CADD) for 5 years. In the past few years, he has advanced two of his designed molecules into clinical trials. In 2018, he was honored with a title of "affiliate professor" by the University of Warsaw. In 2019, Prof. Yuan was offered a full professor position by the Shenzhen Institute of Advanced Technology, Chinese Academy of Science. He also established a new center for Computer-aided Drug Discovery. In 2022, Prof. Yuan was in the list of the "top 2%" scientists in the world.

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Research Scopes

Currently, Dr. Shuguang Yuan is focused on the signalling mechanism and computer aided drug discovery (CADD) of G protein-coupled receptors (GPCRs). GPCRs regulate central human physiological responses to neurotransmitters, hormones, and environmental stimuli, and are among the most important therapeutic targets for many diseases including diabetes, pain, cancer, Alzheimer's disease and so on. About 40% of all marketed medicines are targeting GPCRs. Besides that, he is also interested in developing new computational methods and AI algrithms for new drug discovery. Dr. Yuan wishes that his work can benefit the entire human health exensively.



Congratulations to Wenqiang & Shiyu for their graduations

Graduation    Dr. Shuguang Yuan    5 June 2023   

Congratulations to both Wenqiang Cui & Shiyu Wang graduated from the MoLab with Phd degree and Master degree respectively.

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Dr. Yuan was invited to the China Artificial Intelligence for Pharma R&D Conference

AI Meeting    Dr. Shuguang Yuan    26 May 2023   

Dr. Shuguang Yuan was invited to the 2023 China Artificial Intelligence for Pharma R&D Conference as a keynote speaker. He gave a talk about "Advancing GPCR drug discovery in an ultimately efficient way". He was also the coordinator for both sections of AI drug discovery of small molecules and round table discussions.

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Prof. Renato Zenobi from ETHZ visted the lab of Prof. Yuan

Scientific exchange    Dr. Shuguang Yuan    22 May 2023   

Prof. Renato Zenobi from ETHZ visited the lab of Prof. Yuan. Prof. Zenobi gave a talk about how to use mass spectroscopy to study the interactions between G protein-coupled receptors and their ligands. He also introduced the latest progresses and technology that developed in his lab.

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Highly cited publication

scientific paper   Dr. Shuguang Yuan    08 December 2022   

Our paper which is entitled "Advancing drug discovery via artificial intelligence" was in the list of highly cited paper. The total citation is over 350 times.

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GPCR CECAM conference

CECAM conference   Dr. Shuguang Yuan    14 September 2022   

Dr. Yuan was invited to the CECAM conference "Understanding function of G-Protein Coupled Receptors by atomistic and multiscale simulations" in Lugano, Swizerland. He gave a talk which was entitled " Advancing GPCR modern drug discovery via molecular pharmacology and computational methods" in this event.

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* corresponding authors #joint first authors

Yuan, Z.; Wang J.; Qu Q.; Zhu Z.; Xu M.; Zhao M.; Sun C.; Peng H.; Huang X.; Dong C.; Yuan, S.*; Li, Y.*, Celastrol Combats Methicillin-Resistant Staphylococcus aureus by Targeting Δ1-Pyrroline-5-Carboxylate Dehydrogenase. Advanced Science 2023.

Li, H.; Sun, X.; Cui, W.; Xu, M.; Dong J.; Ekundayo, BE; Ni, D.; Rao, Z.; Guo, L.; Stahlberg,H.*; Yuan, S.*; Vogel, H.*, The promises of computational biology to support structural and functional studies of GPCRs and ion channels for drug development. Nat Biotechnol 2023.

Ma, T.; Wang, L.; Chai, A.; Liu, C.; Cui, W.; Yuan, S.; Wing Ngor Au, S.; Sun, L.; Zhang, X.; Zhang, Z.; Lu, J.; Gao, Y.; Wang, P.; Li, Z.; Liang, Y.; Vogel, H.*; Wang, Y. T.*; Wang, D.*; Yan, K.*; Zhang, H.*, Cryo-EM structures of ClC-2 chloride channel reveal the blocking mechanism of its specific inhibitor AK-42. Nat Commun 2023, 14 (1), 3424.

Zhang, H.; Wang, S.; Zhang, Z.; Hou, M.; Du, C.; Zhao, Z.; Vogel, H.; Li, Z.; Yan, K.; Zhang, X.; Lu, J.; Liang, Y.; Yuan, S.*; Wang, D.*; Zhang, H.*, Cryo-EM structure of human heptameric pannexin 2 channel. Nat Commun 2023, 14 (1), 1118.

Qu, Q.; Cui, W.; Huang, X.; Zhu, Z.; Dong, Y.; Yuan, Z.; Dong, C.; Zheng, Y.; Chen, X.; Yuan, S.*; Li, Y.*, Gallic Acid Restores the Sulfonamide Sensitivity of Multidrug-Resistant Streptococcus suis via Polypharmaceology Mechanism. J Agric Food Chem 2023, 71 (18), 6894-6907.

Cui, W.; Dong, J.; Wang, S.; Vogel, H.; Zou, R.; Yuan, S.*, Molecular basis of ligand selectivity for melatonin receptors. RSC Adv 2023, 13 (7), 4422-4430.

Xu, M.; li, Y.; Dong, J.; Yuan, S.*, GPCR-IFP: A Web Server for Analyzing G-Protein Coupled ReceptorLigand Fingerprint Interaction from Experimental Structures. bioxrix 2022.

Xing, C.; Cui, W. Q.; Zhang, Y.; Zou, X. S.; Hao, J. Y.; Zheng, S. D.; Wang, T. T.; Wang, X. Z.; Wu, T.; Liu, Y. Y.; Chen, X. Y.; Yuan, S.* G.; Zhang, Z. Y.*; Li, Y. H.*, Ultrasound-assisted deep eutectic solvents extraction of glabridin and isoliquiritigenin from Glycyrrhiza glabra: Optimization, extraction mechanism and in vitro bioactivities. Ultrason Sonochem 2022, 83, 105946.

Wang, X.; Yuan, S.*; Chan, H. C. S.*, Translocation Mechanism of Allosteric Sodium Ions in beta(2)-Adrenoceptor. J Chem Inf Model 2022, 62 (12), 3090-3095.

Wang, S.; Sun, X.; Cui, W.; Yuan, S.*, MM/PB(GB)SA benchmarks on soluble proteins and membrane proteins. Front Pharmacol 2022, 13, 1018351.

Wang, H.; Wang, S.; Wang, J.; Shen, X.; Feng, X.; Yuan, S.; Sun, X.; Yuan, Q., Engineering a Prokaryotic Non-P450 Hydroxylase for 3'-Hydroxylation of Flavonoids. ACS Synth Biol 2022, 11 (11), 3865-3873.

Lan, D.; Li, S.; Tang, W.; Zhao, Z.; Luo, M.; Yuan, S.*; Xu, J.; Wang*, Y., Glycerol is Released from a New Path in MGL Lipase Catalytic Process. J Chem Inf Model 2022, 62 (9), 2248-2256.

Hou, Y.; Wang, S.; Bai, B.; Chan, H. C. S.*; Yuan, S.*, Accurate Physical Property Predictions via Deep Learning. Molecules 2022, 27 (5).

Chen, M.; Li, Y.; Li, S.; Cui, W.; Zhou, Y.; Qu, Q.; Che, R.; Li, L.; Yuan, S.*; Liu, X.*, Molecular Mechanism of Staphylococcus xylosus Resistance Against Tylosin and Florfenicol. Infect Drug Resist 2022, 15, 6165-6176.

Zou, R.; Wang, X.; Li, S.; Chan, H. C. S.; Vogel, H.; Yuan, S.*, The role of metal ions in G protein‐coupled receptor signalling and drug discovery. WIREs Computational Molecular Science 2021, 12 (2).

Yao, D.; Wang, Y.; Zou, R.; Bian, K.; Yuan, S.*; Zhang, B.*; Wang, D.*, Wavelength-adjustable butterfly molecules in dynamic nanoassemblies for Extradomain-B fibronectin-modulating optical imaging and synchronous phototherapy of triple-negative breast cancer. Chemical Engineering Journal 2021, 420.

Xia, Y.; Zou, R.; Escouboue, M.; Zhong, L.; Zhu, C.; Pouzet, C.; Wu, X.; Wang, Y.; Lv, G.; Zhou, H.; Sun, P.; Ding, K.; Deslandes, L.; Yuan, S.*; Zhang, Z. M.*, Secondary-structure switch regulates the substrate binding of a YopJ family acetyltransferase. Nat Commun 2021, 12 (1), 5969.

Lan, D.; Zhao, G.; Holzmann, N.; Yuan, S.*; Wang, J.*; Wang, Y.*, Structure-Guided Rational Design of a Mono- and Diacylglycerol Lipase from Aspergillus oryzae: A Single Residue Mutant Increases the Hydrolysis Ability. J Agric Food Chem 2021, 69 (18), 5344-5352.

Cui, W.; Yu, F.; Zhang, Y.; Han, X.; Zou, R.; Tang, Y.; Wang, L.; Eliphaz, N.; Wang, J.; Yuan, S.*; Cai, X.; Li, Y., Discovery of traditional Chinese medicines against porcine reproductive and respiratory syndrome virus. Pharmacological Research - Modern Chinese Medicine 2021, 1.

Bai, B.; Zou, R.; Chan, H. C. S.; Li, H.*; Yuan, S.*, MolADI: A Web Server for Automatic Analysis of Protein-Small Molecule Dynamic Interactions. Molecules 2021, 26 (15).

Liu, K.; Zou, R.; Cui, W.; Li, M.; Wang, X.; Dong, J.; Li, H.; Li, H.; Wang, P.; Shao, X.; Su, W.; Chan, H. C. S.; Li, H.; Yuan, S.*, Clinical HDAC Inhibitors Are Effective Drugs to Prevent the Entry of SARS-CoV2. ACS Pharmacol Transl Sci 2020, 3 (6), 1361-1370.

Liu, K.; Wu, L.; Yuan, S.; Wu, M.; Xu, Y.; Sun, Q.; Li, S.; Zhao, S.; Hua, T.; Liu, Z. J., Structural basis of CXC chemokine receptor 2 activation and signalling. Nature 2020, 585 (7823), 135-140.

Hua, T.; Li, X.; Wu, L.; Iliopoulos-Tsoutsouvas, C.; Wang, Y.; Wu, M.; Shen, L.; Brust, C. A.; Nikas, S. P.; Song, F.; Song, X.; Yuan, S.; Sun, Q.; Wu, Y.; Jiang, S.; Grim, T. W.; Benchama, O.; Stahl, E. L.; Zvonok, N.; Zhao, S.; Bohn, L. M.; Makriyannis, A.; Liu, Z.-J., Activation and Signaling Mechanism Revealed by Cannabinoid Receptor-Gi Complex Structures. Cell 2020, 180 (4), 655-665.e18.

Cui, W.; Aouidate, A.; Wang, S.; Yu, Q.; Li, Y.; Yuan, S.*, Discovering Anti-Cancer Drugs via Computational Methods. Front Pharmacol 2020, 11, 733.

Chan, H. C. S.; Xu, Y.; Tan, L.; Vogel, H.; Cheng, J.*; Wu, D.*; Yuan, S.*, Enhancing the Signaling of GPCRs via Orthosteric Ions. ACS Cent Sci 2020, 6 (2), 274-282.

Zheng, L.; Falschlunger, C.; Huang, K.; Mairhofer, E.; Yuan, S.; Wang, J.; Patel, D. J.; Micura, R.; Ren, A., Hatchet ribozyme structure and implications for cleavage mechanism. Proc Natl Acad Sci U S A 2019, 116 (22), 10783-10791.

Yuan, S.*; Dahoun, T.; Brugarolas, M.; Pick, H.; Filipek, S.; Vogel, H.*, Computational modeling of the olfactory receptor Olfr73 suggests a molecular basis for low potency of olfactory receptor-activating compounds. Commun Biol 2019, 2, 141.

Liu, L.; Chan, S.; Mo, T.; Ding, W.; Yu, S.; Zhang, Q.*; Yuan, S.*, Movements of the Substrate-Binding Clamp of Cypemycin Decarboxylase CypD. J Chem Inf Model 2019, 59 (6), 2924-2929.

Chen, X.; Xu, Y.; Qu, L.; Wu, L.; Han, G. W.; Guo, Y.; Wu, Y.; Zhou, Q.; Sun, Q.; Chu, C.; Yang, J.; Yang, L.; Wang, Q.; Yuan, S.; Wang, L.; Hu, T.; Tao, H.; Sun, Y.; Song, Y.; Hu, L.; Liu, Z. J.; Stevens, R. C.; Zhao, S.; Wu, D.; Zhong, G., Molecular Mechanism for Ligand Recognition and Subtype Selectivity of alpha(2C) Adrenergic Receptor. Cell Rep 2019, 29 (10), 2936-2943 e4.

Chan, H. C. S.; Shan, H.; Dahoun, T.; Vogel, H.; Yuan, S.*, Advancing Drug Discovery via Artificial Intelligence. Trends Pharmacol Sci 2019, 40 (8), 592-604.

Chan, H. C. S.; Li, Y.; Dahoun, T.; Vogel, H.; Yuan, S.*, New Binding Sites, New Opportunities for GPCR Drug Discovery. Trends Biochem Sci 2019, 44 (4), 312-330.

Zhou, Y.; Li, W.; You, W.; Di, Z.; Wang, M.; Zhou, H.; Yuan, S.; Wong, N. K.; Xiao, Y., Discovery of Arabidopsis UGT73C1 as a steviol-catalyzing UDP-glycosyltransferase with chemical probes. Chem Commun (Camb) 2018, 54 (52), 7179-7182.

Yan, Y.; Liu, Q.; Zang, X.; Yuan, S.; Bat-Erdene, U.; Nguyen, C.; Gan, J.; Zhou, J.; Jacobsen, S. E.; Tang, Y., Resistance-gene-directed discovery of a natural-product herbicide with a new mode of action. Nature 2018, 559 (7714), 415-418.

Sun, Z.; Wu, L.; Bocola, M.; Chan, H. C. S.; Lonsdale, R.; Kong, X. D.; Yuan, S.*; Zhou, J.*; Reetz, M. T.*, Structural and Computational Insight into the Catalytic Mechanism of Limonene Epoxide Hydrolase Mutants in Stereoselective Transformations. J Am Chem Soc 2018, 140 (1), 310-318.

Peng, Y.; McCorvy, J. D.; Harpsoe, K.; Lansu, K.; Yuan, S.; Popov, P.; Qu, L.; Pu, M.; Che, T.; Nikolajsen, L. F.; Huang, X. P.; Wu, Y.; Shen, L.; Bjorn-Yoshimoto, W. E.; Ding, K.; Wacker, D.; Han, G. W.; Cheng, J.; Katritch, V.; Jensen, A. A.; Hanson, M. A.; Zhao, S.; Gloriam, D. E.; Roth, B. L.; Stevens, R. C.; Liu, Z. J., 5-HT(2C) Receptor Structures Reveal the Structural Basis of GPCR Polypharmacology. Cell 2018, 172 (4), 719-730 e14.

Li, W.; Zhou, Y.; You, W.; Yang, M.; Ma, Y.; Wang, M.; Wang, Y.; Yuan, S.; Xiao, Y., Development of Photoaffinity Probe for the Discovery of Steviol Glycosides Biosynthesis Pathway in Stevia rebuadiana and Rapid Substrate Screening. ACS Chem Biol 2018, 13 (8), 1944-1949.

Ernst, I.; Haase, M.; Ernst, S.; Yuan, S.; Kuhn, A.; Leptihn, S., Large conformational changes of a highly dynamic pre-protein binding domain in SecA. Commun Biol 2018, 1, 130.

Chan, H. C. S.; Wang, J.; Palczewski, K.; Filipek, S.; Vogel, H.; Liu, Z. J.; Yuan, S.*, Exploring a new ligand binding site of G protein-coupled receptors. Chem Sci 2018, 9 (31), 6480-6489.

Chan, H. C. S.; Pan, L.; Li, Y.; Yuan, S.*, Rationalization of stereoselectivity in enzyme reactions. WIREs Computational Molecular Science 2018, 9 (4).

Yuan, S.*; Chan, H. C. S.; Hu, Z., Using PyMOL as a platform for computational drug design. WIREs Computational Molecular Science 2017, 7 (2), e1298.

Yuan, S.*; Chan, H. C. S.; Hu, Z., Implementing WebGL and HTML5 in Macromolecular Visualization and Modern Computer-Aided Drug Design. Trends Biotechnol 2017, 35 (6), 559-571.

Yuan, H.; Zhang, J.; Cai, Y.; Wu, S.; Yang, K.; Chan, H. C. S.; Huang, W.; Jin, W. B.; Li, Y.; Yin, Y.; Igarashi, Y.; Yuan, S.*; Zhou, J.*; Tang, G. L.*, GyrI-like proteins catalyze cyclopropanoid hydrolysis to confer cellular protection. Nat Commun 2017, 8 (1), 1485.

Wang, J. B.; Ilie, A.; Yuan, S.*; Reetz, M. T.*, Investigating Substrate Scope and Enantioselectivity of a Defluorinase by a Stereochemical Probe. J Am Chem Soc 2017, 139 (32), 11241-11247.

Chan, H. C. S.; McCarthy, D.; Li, J.; Palczewski, K.*; Yuan, S.*, Designing Safer Analgesics via mu-Opioid Receptor Pathways. Trends Pharmacol Sci 2017, 38 (11), 1016-1037.

Zhang, Z. M.; Ma, K. W.; Yuan, S.; Luo, Y.; Jiang, S.; Hawara, E.; Pan, S.; Ma, W.; Song, J., Structure of a pathogen effector reveals the enzymatic mechanism of a novel acetyltransferase family. Nat Struct Mol Biol 2016, 23 (9), 847-52.

Yuan, S.*; Peng, Q.; Palczewski, K.; Vogel, H.; Filipek, S., Mechanistic Studies on the Stereoselectivity of the Serotonin 5-HT1A Receptor. Angew Chem Int Ed Engl 2016, 55 (30), 8661-5.

Yuan, S.*; Filipek, S.; Vogel, H., A Gating Mechanism of the Serotonin 5-HT3 Receptor. Structure 2016, 24 (5), 816-825.

Yuan, S.*; Chan, H. C. S.; Filipek, S.; Vogel, H., PyMOL and Inkscape Bridge the Data and the Data Visualization. Structure 2016, 24 (12), 2041-2042.

Yuan, S.*; Chan, H. C.; Vogel, H.; Filipek, S.; Stevens, R. C.; Palczewski, K., The Molecular Mechanism of P2Y1 Receptor Activation. Angew Chem Int Ed Engl 2016, 55 (35), 10331-5.

Ji, X.; Liu, W. Q.; Yuan, S.; Yin, Y.; Ding, W.; Zhang, Q., Mechanistic study of the radical SAM-dependent amine dehydrogenation reactions. Chem Commun (Camb) 2016, 52 (69), 10555-8.

Chan, H. C.; Filipek, S.; Yuan, S.*, The Principles of Ligand Specificity on beta-2-adrenergic receptor. Sci Rep 2016, 6, 34736.

Yuan, S.*; Palczewski, K.; Peng, Q.; Kolinski, M.; Vogel, H.; Filipek, S., The mechanism of ligand-induced activation or inhibition of mu- and kappa-opioid receptors. Angew Chem Int Ed Engl 2015, 54 (26), 7560-3.

Yuan, S.*; Hu, Z.; Filipek, S.; Vogel, H., W246(6.48) opens a gate for a continuous intrinsic water pathway during activation of the adenosine A2A receptor. Angew Chem Int Ed Engl 2015, 54 (2), 556-9.

Baud, O.#; Yuan, S.#; Veya, L.; Filipek, S.; Vogel, H.; Pick, H.*, Exchanging ligand-binding specificity between a pair of mouse olfactory receptor paralogs reveals odorant recognition principles. Sci Rep 2015, 5, 14948.

Yuan, S.*; Filipek, S.; Palczewski, K.; Vogel, H.*, Activation of G-protein-coupled receptors correlates with the formation of a continuous internal water pathway. Nat Commun 2014, 5, 4733.

Kufareva, I.; Katritch, V.; Participants of, G. D.; Stevens, R. C.; Abagyan, R., Advances in GPCR modeling evaluated by the GPCR Dock 2013 assessment: meeting new challenges. Structure 2014, 22 (8), 1120-1139.

Kong, X. D.; Yuan, S.; Li, L.; Chen, S.; Xu, J. H.; Zhou, J., Engineering of an epoxide hydrolase for efficient bioresolution of bulky pharmaco substrates. Proc Natl Acad Sci U S A 2014, 111 (44), 15717-22.

Yuan, S.*; Vogel, H.; Filipek, S.*, The role of water and sodium ions in the activation of the mu-opioid receptor. Angew Chem Int Ed Engl 2013, 52 (38), 10112-5.

Yuan, S.*; Wu, R.; Latek, D.; Trzaskowski, B.; Filipek, S.*, Lipid receptor S1P(1) activation scheme concluded from microsecond all-atom molecular dynamics simulations. PLoS Comput Biol 2013, 9 (10), e1003261.

Wu, Y.; Yuan, S.; Chen, S.; Wu, D.; Chen, J.; Wu, J., Enhancing the production of galacto-oligosaccharides by mutagenesis of Sulfolobus solfataricus beta-galactosidase. Food Chem 2013, 138 (2-3), 1588-95.

before 2013
Le Roy, K.; Vergauwen, R.; Struyf, T.; Yuan, S.; Lammens, W.; Matrai, J.; De Maeyer, M.; Van den Ende, W., Understanding the role of defective invertases in plants: tobacco Nin88 fails to degrade sucrose. Plant Physiol 2013, 161 (4), 1670-81.

Yuan, S.; Le Roy, K.; Venken, T.; Lammens, W.; Van den Ende, W.; De Maeyer, M., pKa modulation of the acid/base catalyst within GH32 and GH68: a role in substrate/inhibitor specificity? PLoS One 2012, 7 (5), e37453.

Yuan, S.; Ghoshdastider, U.; Trzaskowski, B.; Latek, D.; Debinski, A.; Pulawski, W.; Wu, R.; Gerke, V.; Filipek, S., The role of water in activation mechanism of human N-formyl peptide receptor 1 (FPR1) based on molecular dynamics simulations. PLoS One 2012, 7 (11), e47114.

Trzaskowski, B.; Latek, D.; Yuan, S.; Ghoshdastider, U.; Debinski, A.; Filipek, S., Action of molecular switches in GPCRs--theoretical and experimental studies. Curr Med Chem 2012, 19 (8), 1090-109.

Lammens, W.; Le Roy, K.; Yuan, S.; Vergauwen, R.; Rabijns, A.; Van Laere, A.; Strelkov, S. V.; Van den Ende, W., Crystal structure of 6-SST/6-SFT from Pachysandra terminalis, a plant fructan biosynthesizing enzyme in complex with its acceptor substrate 6-kestose. Plant J 2012, 70 (2), 205-19.

Zheng, C.; Liu, H. H.; Yuan, S.; Zhou, J.; Zhang, B., Molecular basis of LMAN1 in coordinating LMAN1-MCFD2 cargo receptor formation and ER-to-Golgi transport of FV/FVIII. Blood 2010, 116 (25), 5698-706.



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