User profiles for Mrinal Shekhar
Mrinal ShekharGroup Leader, CADD, Senior Computational Chemist 1 Verified email at broadinstitute.org Cited by 1153 |
X-ray structures define human P2X3 receptor gating cycle and antagonist action
P2X receptors are trimeric, non-selective cation channels activated by ATP that have important
roles in the cardiovascular, neuronal and immune systems. Despite their central function …
roles in the cardiovascular, neuronal and immune systems. Despite their central function …
[PDF][PDF] Activation and desensitization mechanism of AMPA receptor-TARP complex by cryo-EM
AMPA receptors mediate fast excitatory neurotransmission in the mammalian brain and
transduce the binding of presynaptically released glutamate to the opening of a transmembrane …
transduce the binding of presynaptically released glutamate to the opening of a transmembrane …
[HTML][HTML] Direct protein-lipid interactions shape the conformational landscape of secondary transporters
Secondary transporters undergo structural rearrangements to catalyze substrate translocation
across the cell membrane – yet how such conformational changes happen within a lipid …
across the cell membrane – yet how such conformational changes happen within a lipid …
[HTML][HTML] Cryo-EM model validation recommendations based on outcomes of the 2019 EMDataResource challenge
…, LU Schäfer, MF Schmid, GF Schröder, M Shekhar… - Nature …, 2021 - nature.com
This paper describes outcomes of the 2019 Cryo-EM Model Challenge. The goals were to (1)
assess the quality of models that can be produced from cryogenic electron microscopy (…
assess the quality of models that can be produced from cryogenic electron microscopy (…
High-resolution structures with bound Mn2+ and Cd2+ map the metal import pathway in an Nramp transporter
Transporters of the Nramp (Natural resistance-associated macrophage protein) family import
divalent transition metal ions into cells of most organisms. By supporting metal homeostasis…
divalent transition metal ions into cells of most organisms. By supporting metal homeostasis…
An Iterative Approach Guides Discovery of the FabI Inhibitor Fabimycin, a Late-Stage Antibiotic Candidate with In Vivo Efficacy against Drug-Resistant Gram-Negative …
…, M Raynor, D Caridha, A Zaino, M Shekhar… - ACS Central …, 2022 - ACS Publications
Genomic studies and experiments with permeability-deficient strains have revealed a variety
of biological targets that can be engaged to kill Gram-negative bacteria. However, the …
of biological targets that can be engaged to kill Gram-negative bacteria. However, the …
[HTML][HTML] Retrieving functional pathways of biomolecules from single-particle snapshots
A Dashti, G Mashayekhi, M Shekhar, D Ben Hail… - Nature …, 2020 - nature.com
A primary reason for the intense interest in structural biology is the fact that knowledge of
structure can elucidate macromolecular functions in living organisms. Sustained effort has …
structure can elucidate macromolecular functions in living organisms. Sustained effort has …
Cryo-EM and MD infer water-mediated proton transport and autoinhibition mechanisms of Vo complex
Rotary vacuolar adenosine triphosphatases (V-ATPases) drive transmembrane proton transport
through a V o proton channel subcomplex. Despite recent high-resolution structures of …
through a V o proton channel subcomplex. Despite recent high-resolution structures of …
Protein flexibility and dissociation pathway differentiation can explain onset of resistance mutations in kinases
Understanding how mutations render a drug ineffective is a problem of immense relevance.
Often the mechanism through which mutations cause drug resistance can be explained …
Often the mechanism through which mutations cause drug resistance can be explained …
[PDF][PDF] CryoFold: Determining protein structures and data-guided ensembles from cryo-EM density maps
Cryoelectron microscopy requires molecular modeling for refinement of structures. Ensemble
models arrive at low free-energy molecular structures, but are computationally expensive …
models arrive at low free-energy molecular structures, but are computationally expensive …