Nanobody Paratope Ensembles in Solution Characterized by MD Simulations and NMR.

ABSTRACT: Variable domains of camelid antibodies (so-called nanobodies or V_HH) are the smallest antibody fragments that retain complete functionality and therapeutic potential. Understanding of the nanobody-binding interface has become a pre-requisite for rational antibody design and engineering. The nanobody-binding interface consists of up to three hypervariable loops, known as the CDR loops. Here, we structurally and dynamically characterize the conformational diversity of an anti-GFP-binding nanobody by using molecular dynamics simulations in combination with experimentally derived data from nuclear magnetic resonance (NMR) spectroscopy. The NMR data contain both structural and dynamic information resolved at various timescales, which allows an assessment of the quality of protein MD

SUBMITTER: Fernandez-Quintero ML 

PROVIDER: S-EPMC9141556 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature