J Chem Inf Model - Idealized models of protofilaments of human islet amyloid polypeptide.

Tópicos

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Resumo

Fibrils formed by assembly of human islet amyloid polypeptide (hIAPP) are found in most patients with type II diabetes. Structurally, these fibrils are composed of multiple protofilaments and are characterized by extended beta sheets, variable helical twists, and different morphologies. We have previously derived models for the hIAPP protofilament using simulations constrained by data from EPR spectroscopy. In the current work, these models were used as a basis for generating idealized hIAPP protofilaments with symmetrical geometrical properties using a new algorithm, MFIBRIL. We show good agreement of the idealized protofilaments with experimental data for amino acid side chain orientations and geometrical features including the inter-? sheet distance and the protofilament radius. These idealized protofilaments can be used in MFIBRIL to generate fibril models that may be experimentally testable at the molecular level. MFIBRIL can also be used for building structures of any repetitive molecular assembly starting with a single building block obtained from any source.

Resumo Limpo

fibril form assembl human islet amyloid polypeptid hiapp found patient type ii diabet structur fibril compos multipl protofila character extend beta sheet variabl helic twist differ morpholog previous deriv model hiapp protofila use simul constrain data epr spectroscopi current work model use basi generat ideal hiapp protofila symmetr geometr properti use new algorithm mfibril show good agreement ideal protofila experiment data amino acid side chain orient geometr featur includ inter sheet distanc protofila radius ideal protofila can use mfibril generat fibril model may experiment testabl molecular level mfibril can also use build structur repetit molecular assembl start singl build block obtain sourc

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