* co-first authors # co-corresponding authors
Structure-guided design of partial agonists at an opioid receptor
Varga BR*, Bernhard SM*, El Daibani A*, Zaidi SA*, Lam JH, Aguilar J, Appourchaux K, Nazarova AL, Kouvelis A, Shinouchi R, Hammond HR, Eans SO, Weinreb V, Margolis EB, Fay JF, Huang XP, Pradhan A, Katritch V#, McLaughlin JP#, Majumdar S#, Che T#. Nat Commun. 2025 Mar 13;16(1):2518. doi: 10.1038/s41467-025-57734-5. PMID: 40082451
How Ligands Achieve Biased Signaling toward Arrestins
Jiang Q, Che T. Biochemistry. 2025 Mar 4;64(5):967-977. doi: 10.1021/acs.biochem.4c00843. Epub 2025 Feb 12. PMID: 39943784 Review.
Limitations and potential of κOR biased agonists for pain and itch management
El Daibani A, Madasu MK, Al-Hasani R#, Che T#. Neuropharmacology. 2024 Jul 2;258:110061. doi: 10.1016/j.neuropharm.2024.110061. PMID: 38960136.
A µ-opioid receptor modulator that works cooperatively with naloxone
O’Brien ES, Rangari VA, Ei Daibani A, Eans SO, White B, Wang HQ, Shiimura Y, Kumar KK, Jiang QR, Appourchaux K, Huang WJ, Zhang CS, Mathiesen JM, Che T, McLaughlin JP, Majumdar S, Kobilka BK. Nature. 2024. PMID: 38961287.
Liver ACOX1 regulates levels of circulating lipids that promote metabolic health through adipose remodeling
Lu D, He A, Tan M, Mrad M, El Daibani A, Hu D, Liu X, Kleiboeker B, Che T, Hsu FF, Bambouskova M, Semenkovich CF, Lodhi IJ. Nat Commun. 2024 May 17;15(1):4214. doi: 10.1038/s41467-024-48471-2. PMID: 38760332.
Ligand efficacy modulates conformational dynamics of the µ-opioid receptor
Zhao J, Elgeti M, O’Brien ES, Sár CP, EI Daibani A, Heng J, Sun X, White E, Che T, Hubbell WL, Kobilka BK, Chen C. Nature. 2024 May; PMID: 38600384.
GPCR-G protein selectivity revealed by structural pharmacology
Bernhard SM*, Han J*, Che T. FEBS J. 2023 Dec. PMID: 38151714.
Docking for EP4R antagonists active against inflammatory pain
Gahbauer S, DeLeon C, Braz JM, Craik V, Kang HJ, Wan X, Huang XP, Billesbølle CB, Liu Y, Che T, Deshpande I, Jewell M, Fink EA, Kondratov IS, Moroz YS, Irwin JJ, Basbaum AI, Roth BL, Shoichet BK. Nat Commun. 2023 Dec. PMID: 38057319.
Design and structural validation of peptide-drug conjugate ligands of the kappa-opioid receptor.
Muratspahić E*, Deibler K*, Han J*, Tomašević N, Jadhav KB, Olivé-Marti AL, Hochrainer N, Hellinger R, Koehbach J, Fay JF, Rahman MH, Hegazy L, Craven TW, Varga BR, Bhardwaj G, Appourchaux K, Majumdar S, Muttenthaler M, Hosseinzadeh P, Craik DJ, Spetea M, Che T#, Baker D#, Gruber CW#. Nat Commun. 2023. PMID: 38052802.
Molecular basis of opioid receptor signaling
Che T# and Roth BL#. Cell. 2023. Review. PMID: 37995655.
Capturing receptor states with glue
Bernhard SM & Che T. Nat Chem Biol. 2023. PMID: 37580553
Ligand and G-protein selectivity in kappa opioid receptor
Han JM, Zhang JY, Nazarova AL, Bernhard SM, Krumm BE, Zhao L, Lam JH, Rangari VA, Majumdar S, Nichols DE, Katritch V, Yuan P, Fay JF#, Che T#. Nature. 2023. PMID: 37138078.
Molecular mechanism of biased signaling at the kappa opioid receptor
El Daibani A*, Paggi JM*, Kim K*, Laloudakis YD*, Popov P, Bernhard SM, Krumm BE, Olsen RHJ, Diberto J, Carroll FI, Katritch V, Wünsch B, Dror RO#, Che T#. Nat Commun. 2023. PMID: 36906681.
Structure-based design of bitopic ligands for the micro-opioid receptor
Faouzi A*, Wang H*, Zaidi SA*, DiBerto JF*, Che T*, Qu Q, Robertson MJ, Madasu MK, El Daibani A, Varga BR, Zhang T, Ruiz C, Liu S, Xu J, Appourchaux K, Slocum ST, Eans SO, Cameron MD, AI-Hasani R, Pan YX, Roth BL, McLaughlin JP#, Skiniotis G#, Katritch V#, Kobilka BK#, Majumdar S#. Nature. 2023. PMID: 36450356.
Structure determination of inactive-state GPCRs with a universal nanobody
Robertson MJ, Papasergi-Scott MM, He F, Seven AB, Meyerowitz JG, Panova O, Peroto MC, Che T, Skiniotis G. Nat Struct Mol Biol. 2022. PMID: 36396979.
Bespoke library docking for 5-HT2A receptor agonists with antidepressant activity
Kaplan AL, Confair DN, Kim K, Barros-Alvarez X, Rodriguiz RM, Yang Y, Kweon OS, Che T, McCorvy JD, Kamber DN, Phelan JP, Martins LC, Pogorelov VM, DiBerto JF, Slocum ST, Huang XP, Kumar JM, Robertson MJ, Panova O, Seven AB, Wetsel AQ, Wetsel WC, Irwin JJ, Skiniotis G, Shoichet BK, Roth BL, Ellman JA. Nature. 2022 PMID: 36171289.
Spotlight on Nociceptin/Orphanin FQ Receptor in the Treatment of Pain
El Daibani A, Che T#. Molecules. 2022. PMID: 35163856.
Nanobodies as sensors of GPCR activation and signaling
El Daibani A, Che T#. Methods Cell Biol. 2021. PMID: 34752331.
A Novel Mitragynine Analog with Low-Efficacy Mu Opioid Receptor Agonism Displays Antinociception with Attenuated Adverse Effects
Chakraborty S, DiBerto JF, Faouzi A, Bernhard SM, Gutridge AM, Ramsey S, Zhou Y, Provasi D, Nuthikattu N, Jilakara R, Nelson MNF, Asher WB, Eans SO, Wilson LL, Chintala SM, Filizola M, van Rijn RM, Margolis EB, Roth BL, McLaughlin JP, Che T, Sames D, Javitch JA, Majumdar S. J Med Chem. 2021. PMID: 34505767.
Kratom Alkaloids as Probes for Opioid Receptor Function: Pharmacological Characterization of Minor Indole and Oxindole Alkaloids from Kratom
Chakraborty S, Uprety R, Daibani AE, Rouzic VL, Hunkele A, Appourchaux K, Eans SO, Nuthikattu N, Jilakara R, Thammavong L, Pasternak GW, Pan YX, McLaughlin JP, Che T, Majumdar S. ACS Chem Neurosci. 2021. PMID: 34213886.
A promising chemical series of positive allosteric modulators of the μ-opioid receptor that enhance the antinociceptive efficacy of opioids but not their adverse effects
Pryce KD, Kang HJ, Sakloth F, Liu Y, Khan S, Toth K, Kapoor A, Nicolais A, Che T, Qin L, Bertherat F, Kaniskan HÜ, Jin J, Cameron MD, Roth BL, Zachariou V, Filizola M. Neuropharmacology. 2021. PMID: 34153316.
Structural Insights Accelerate the Discovery of Opioid Alternatives
Che T#, Roth BL#. Annual Review of Biochemistry. 2021. PMID: 33756098.
Biased ligands at opioid receptors: Current status and future directions
Che T#, Dwivedi-Agnihotri H, Shukla AK, Roth BL#. Science Signaling. 2021. PMID: 33824179.
Controlling opioid receptor functional selectivity by targeting distinct subpockets of the orthosteric site
Uprety R*, Che T*, Zaidi SA*, Grinnell SG, Varga BR, Faouzi A, Slocum ST, Allaoa A, Varadi A, Nelson M, Bernhard SM, Kulko E, Le Rouzic V, Eans S, Simons CA, Hunkele A, Subrath J, Pan YX, Javitch JA, McLaughlin JP, Roth BL#, Pasternak GW, Katritch V#, Majumdar S#. eLife. 2021. PMID: 33555255.
Structure of a Hallucinogen-Activated Gq-Coupled 5-HT2A Serotonin Receptor
Kim K*, Che T*, Panova O*, DiBerto JF, Lyu JK, Krumm BE, Wacker D, Robertson MJ, Seven AB, Nichols DE, Shoichet BK, Skiniotis G, Roth BL. Cell. 2020. PMID: 32946782.
TRUPATH, an open-source biosensor platform for interrogating the GPCR transducerome
Olsen RHJ*, DiBerto JF*, English JG, Glaudin AM, Krumm BE, Slocum ST, Che T, Gavin AC, McCorvy JD, Roth BL, Strachan RT. Nat Chem Biol. 2020 PMID: 32367019.
Nanobody-enabled monitoring of kappa opioid receptor states.
Che T#, English J, Krumm BE, Kim K, Pardon E, Olsen RHJ, Wang S, Zhang S, Diberto JF, Sciaky N, Carroll FI, Steyaert J, Wacker D, Roth BL#. Nat Commun. 2020. PMID: 32123179
Virtual discovery of melatonin receptor ligands to modulate circadian rhythms
Stein RM, Kang HJ, McCorvy JD, Glatfelter GC, Jones AJ, Che T, Slocum S, Huang XP, Savych O, Moroz YS, Stauch B, Johansson LC, Cherezov V, Kenakin T, Irwin JJ, Shoichet BK, Roth BL, Dubocovich ML. Nature. 2020. PMID: 32040955.
Ultra-large library docking for new chemotypes
Lyu JK*, Wang S*, Balius TE*, Singh I, Levit A, Moroz YS, O’Meara MJ, Che T, Algaa E, Tolmachev AA, Shoichet BK, Roth BL & Irwin JJ. Nature. 2019. PMID: 30728502.
Development of Novel Quinoxaline-Based Kappa-Opioid Receptor Agonists for the Treatment of Neuroinflammation
Tangherlini G, Kalinin DV, Schepmann D, Che T, Mykicki N, Ständer S, Loser K, Wünsch B. J Med Chem. 2019. PMID: 30543421.
Discrepancies in kappa opioid agonist binding revealed through PET imaging
Placzek MS, Schroeder FA, Che T, Wey HY, Neelamegam R, Wang C, Roth BL, Hooker JM. ACS Chem Neurosci. 2018. PMID: 30212182.
Phosphoproteomics Illuminates Opioid Actions
Che T, Roth BL. Biochemistry. 2018. PMID: 30179451.
Structural determinants of 5-HT2B receptor activation and biased agonism
McCorvy JD*, Wacker D*, Wang S*, Agegnehu B, Olsen RHJ, Che T, Jin J, Roth BL. Nat Struct Mol Biol. 2018 Aug 20. PMID: 30127358.
Measuring Drug-Induced Changes in Metabolite Populations of Live Bacteria: Real Time Analysis by Raman Spectroscopy
Carey PR, Whitmer GR, Yoon MJ, Lombardo MN, Pusztai-Carey M, Heidari-Torkabadi H, Che T. J Phys Chem B. 2018 Jun 21;122(24):6377-6385. PMID: 29792435.
Structure of the D2 dopamine receptor bound to the atypical antipsychotic drug risperidone
Wang S, Che T, Levit A, Shoichet BK, Wacker D, Roth BL. Nature. 2018 Mar 8;555(7695):269-273. PMID: 29466326.
5-HT2C Receptor Structures Reveal the Structural Basis of GPCR Polypharmacology
Peng Y*, McCorvy JD*, Harpsøe K*, Lansu K, Yuan S, Popov P, Qu L, Pu M, Che T, Nikolajsen LF, Huang XP, Wu Y, Shen L, Bjørn-Yoshimoto WE, Ding K, Wacker D, Han GW, Cheng J, Katritch V, Jensen AA, Hanson MA, Zhao S, Gloriam DE, Roth BL, Stevens RC, Liu ZJ. Cell. 2018; PMID: 29398112.
Structure of the Nanobody-Stabilized Active State of the Kappa Opioid Receptor
Che T, Majumdar S, Zaidi SA, Ondachi P, McCorvy JD, Wang S, Mosier PD, Uprety R, Vardy E, Krumm BE, Han GW, Lee MY, Pardon E, Steyaert J, Huang XP, Strachan RT, Tribo AR, Pasternak GW, Carroll FI, Stevens RC, Cherezov V, Katritch V, Wacker D, Roth BL. Cell. 2018;172(1-2):55-67. PMID: 29307491.
Fentanyl-related designers drugs W-18 and W-15 lack appreciable opioid activity in vitro and in vivo
Huang XP, Che T, Mangano TJ, Le Rouzic V, Pan YX, Majumdar S, Cameron MD, Baumann MH, Pasternak GW, Roth BL. J Clin Invest insight, 2017. PMID: 29202454.
D4 dopamine receptor high-resolution structures enable the discovery of selective agonists
Wang S*, Wacker D*, Levit A*, Che T, Betz RM, McCorvy JD, Venkatakrishnan AJ, Huang XP, Dror RO, Shoichet BK, Roth BL. Science. 2017; 358(6361):381-386. PMID: 29051383.
In silico design of novel probes for the atypical opioid receptor MRGPRX2
Lansu K*, Karpiak J*, Liu J, Huang XP, McCorvy JD, Kroeze WK, Che T, Nagase H, Carroll FI, Jin J, Shoichet BK, Roth BL. Nat Chem Biol. 2017; 13(5):529-536. PMID: 28288109.
Crystal Structure of an LSD-Bound Human Serotonin Receptor
Wacker D, Wang S, McCorvy JD, Betz RM, Venkatakrishnan AJ, Levit A, Lansu K, Schools ZL, Che T, Nichols DE, Shoichet BK, Dror RO, Roth BL. Cell. 2017; 168(3):377-389. PMID: 28129538. (Journal Cover)
Identification of the first marine-derived opioid receptor “balanced” agonist with a signaling profile that resembles the endorphins
Johnson TA, Milan-Lobo L, Che T, Ferwerda M, Lambu E, McIntosh NL, Li F, He L, Lorig-Roach N, Crews P, Whistler JL. ACS Chem Neurosci. 2016. PMID: 27744679.
Measuring propargyl-linked drug populations inside bacterial cells, and their interaction with a dihydrofolate reductase target, by Raman microscopy
Heidari-Torkabadi H, Che T, Lombardo MN, Wright DL, Anderson AC, Carey PR. Biochemistry. 2015; 54(17):2719-26. PMID: 25871808.
Detecting a quasi-stable imine species on the Reaction Pathway of SHV-1 β-Lactamase and 6β-(Hydroxymethyl)penicillanic Acid Sulfones
Che T, Rodkey EA, Bethel CR, Shanmugam S, Ding Z, Pusztai-Carey M, Nottingham M, Chai W, Buynak JD, Bonomo RA, van den Akker F, Carey PR. Biochemistry. 2015; 54(3):734-43. PMID: 25536850.
Analysis of carotenoid isomerase activity in a prototypical carotenoid cleavage enzyme, apocarotenoid oxygenase (ACO)
Sui X, Kiser PD, Che T, Carey PR, Golczak M, Shi W, von Lintig J, Palczewski K. J Biol Chem. 2014; 289(18):12286-99. PMID: 4007427.
The different inhibition mechanisms of OXA-1 and OXA-24 beta-lactamases are determined by the stability of active site carboxylated lysine
Che T, Bethel CR, Pusztai-Carey M, Bonomo RA, Carey PR. J Biol Chem. 2014; 289(9):6152-64. PMID: 3937681.
beta-Lactamase inhibition by 7-alkylidenecephalosporin sulfones: allylic transposition and formation of an unprecedented stabilized acyl-enzyme
Rodkey EA, McLeod DC, Bethel CR, Smith KM, Xu Y, Chai W, Che T, Carey PR, Bonomo RA, van den Akker F, Buynak JD. J Am Chem Soc. 2013; 135(49):18358-69. PMID: 4042847.
Raman spectra of interchanging beta-lactamase inhibitor intermediates on the millisecond time scale
Heidari Torkabadi H*, Che T*, Shou J, Shanmugam S, Crowder MW, Bonomo RA, Pusztai-Carey M, Carey PR. J Am Chem Soc. 2013; 135(8):2895-8. PMID: 3624989.
Carboxylation and decarboxylation of active site Lys 84 controls the activity of OXA-24 beta-lactamase of Acinetobacter baumannii: Raman crystallographic and solution evidence
Che T, Bonomo RA, Shanmugam S, Bethel CR, Pusztai-Carey M, Buynak JD, Carey PR. J Am Chem Soc. 2012; 134(27):11206-15. PMID: 3404726.