Parker W. de Waal

Structural mechanism of a drug-binding process involving a large conformational change of the protein target

Pelin Ayaz, Agatha Lyczek, YiTing Paung, Victoria R. Mingione et autres

Proteins often undergo large conformational changes when binding small molecules, but atomic-level descriptions of such events have been elusive. Here, we report unguided molecular dynamics simulations of Abl kinase binding to the cancer drug imatinib. In the simulations, imatinib first selectively engages …

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Molecular mechanisms of fentanyl mediated β-arrestin biased signaling

Parker W. de Waal, Jingjing Shi, Xiaoxi Wang, Karsten Melcher et autres

The development of novel analgesics with improved safety profiles to combat the opioid epidemic represents a central question to G protein coupled receptor structural biology and pharmacology: What chemical features dictate G protein or β-arrestin signaling? Here we use adaptively biased molecular …

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Structure of formylpeptide receptor 2-Gi complex reveals insights into ligand recognition and signaling

Youwen Zhuang, Heng Liu, X. Edward Zhou, Ravi Kumar Verma et autres

Abstract Formylpeptide receptors (FPRs) as G protein-coupled receptors (GPCRs) can recognize formylpeptides derived from pathogens or host cells to function in host defense and cell clearance. In addition, FPRs, especially FPR2, can also recognize other ligands with a large chemical diversity generated …

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Molecular Basis for Hormone Recognition and Activation of Corticotropin-Releasing Factor Receptors

Shanshan Ma, Qingya Shen, Li-Hua Zhao, Chunyou Mao et autres

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A complex structure of arrestin-2 bound to a G protein-coupled receptor

Wanchao Yin, Zhihai Li, Mingliang Jin, Yu-Ling Yin et autres

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A complex structure of arrestin-2 bound to a G protein-coupled receptor

Wanchao Yin, Zhihai Li, Mingliang Jin, Yu-Ling Yin et autres

Abstract Arrestins comprise a family of signal regulators of G-protein-coupled receptors (GPCRs), which include arrestins 1 to 4. While arrestins 1 and 4 are visual arrestins dedicated to rhodopsin, arrestins 2 and 3 (Arr2 and Arr3) are β-arrestins known to regulate many …

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Development of “Plug and Play” Fiducial Marks for Structural Studies of GPCR Signaling Complexes by Single-Particle Cryo-EM

Przemysław Dutka, Somnath Mukherjee, Xiang Ming Gao, Yanyong Kang et autres

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Molecular mechanisms of fentanyl mediated β-arrestin biased signaling

Parker W. de Waal, Jingjing Shi, Xiaoxi Wang, Karsten Melcher et autres

Abstract The development of novel analgesics with improved safety profiles to combat the opioid epidemic represents a central question to G protein coupled receptor structural biology and pharmacology: What chemical features dictate G protein or β-arrestin signaling? Here we use adaptively biased …

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A complex structure of arrestin-2 bound to neurotensin receptor 1

Wanchao Yin, Zheyu Li, Mingliang Jin, Yanting Yin et autres

Cryo-EM structure of Urocortin 1-bound Corticotropin-releasing factor 2 receptor in complex with Gs protein and Nb35

Shuwen Ma, Qingya Shen, Lihua Zhao, Chunyou Mao et autres

Cryo-EM structure of Urocortin 1-bound Corticotropin-releasing factor 1 receptor in complex with Gs protein and Nb35

Shuwen Ma, Qingya Shen, Lihua Zhao, Chunyou Mao et autres

Cryo-EM structure of formyl peptide receptor 2/lipoxin A4 receptor in complex with Gi

Youwen Zhuang, H. Liu, Parker W. de Waal, Xinchang Zhou et autres