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Normalized lipophilicity and solvent accessible surface area (SASA) values for natural and modified amino acids, assuming maximal side-chain exposure.

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NIAID Data Ecosystem2026-03-08 收录
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https://figshare.com/articles/dataset/_Normalized_lipophilicity_and_solvent_accessible_surface_area_SASA_values_for_natural_and_modified_amino_acids_assuming_maximal_side_chain_exposure_/978457
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aScaled parameter = (raw parameters+3.800)/6.457, where the value of 3.800 is the raw parameter value for logP(Arg+) and the value of 6.457 is the sum of the absolute values of two raw parameters, logP(Arg+) and logP(Ile). The normalized parameter values are equal to the scaled parameter values minus the scaled parameter value for logP(Gly). bThe SASA of amino acid (X) is the exposed solvent-accessible surface area of its side chain in the tripeptide Gly-X-Gly, assuming that ψ = φ = 180°. Cα was not considered to be part of the side chain of X. cOxidized cysteine (Cys) has 50% of the lipophilicity of cystine (Css), i.e. the oxidized dimer of cysteine. logP(Cys) = [logP(Css)]/2, where logP(Css) = logP(CH2-S-S-CH2). dlog(Gly) = log(H). eAt pH = 7.4, histidine exists in protonated (His+) and unprotonated forms (His0) with mole fractions of 11.2% and 88.8%, respectively. logP(His) = logP(His+)⋅mole fraction (His+)+logP(His0)⋅mole fraction (His0). flog(Pro) = log(CH2-CH2-CH2-N). gAck: acetylated lysine. hCdr+: modified arginine with 1,2-cyclohexanedione. iKyw: kynurenine, a metabolite of tryptophan. jMee: methyl-δ-glutamate.
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2014-03-28
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