Crystal structure of Alpha1-antichymotrypsin variant NewBG-III-allo: an allosterically controlled new binding globulin with an unprecedentedly high ligand release efficacy

NewBG: A surrogate corticosteroid-binding globulin with an unprecedentedly high ligand release efficacy.

- all residues that are present in the sample sequence but not in the PDB file could not be modelled due to missing electron density
- residues following the sequence ..KITLL are part of chain B, as the protein is a family member of serine proteinase inhibitors (serpins) and proteolytically cleaved between KITLL-SALVE

all residues that are present in the sample sequence but not in the PDB file could not be modelled due to missing electron density

ACT,Cell growth-inhibiting gene 24/25 protein,Serpin A3

MKHHHHHHMKQNSPLDEENLTQENQDRGTHVDRGLASANVDFAFSLYKQLVLKAPDKNVIFSPVSISTALAFLSLGAHNT
TLTEILKGLKFNLTETSEAEIHQSFQHLLRTLNQSSDELQLSMGNAMFVKEQLSLLDRFTEDAKRLYGSEAFATDFQDSA
AAKKLINDYVKNGTRGKITDLIKDLDSQTMMVLVNYIFFKAKWEMPFDPQDTHQSRFYLSKKKWVMVPMMSLHHLTIPYF
RDEELSCTVVQLNYTGNASVFFILPDQDKMEEVEAMLSRETLARWGDSLEFREIGELYLPKFSISRDYNLNDILLQLGIE
EAFTSKADLSGITGARNLAVSQVVHKAVLDVFEEGTERSAATAVKITLL

0.3 M calcium chloride dihydrate, 20 % w/v PEG 3350

Serpin, alpha1-Antichymotrypsin, computational protein design, allosteric coupling, TRANSPORT PROTEIN

NSPLDEENLTQENQDRGTHVDLGLASANVDFAFSLYKQLVLKAPDKNVIFSPLSISTALAFLSLGAHNTTLTEILKGLKF
NLTETSEAEIHQSFQHLLRTLNQSSDELQLSMGNAMFVKEQLSLLDRFTEDAKRLYGSEAFATDFQDSAAAKKLINDYVK
NGTRGKITDLIKDLDSQTMMVLVNYIFFKAKWEMPFDPQDTHQSRFYLSKKKWVMVPMMSLHHLTIPYFRDEELSCTVVE
LKYTGNASALFILPDQDKMEEVEAMLLPETLKRWRDSLEFREIGELYLPKFSISRDYNLNDILLQLGIEEAFTSKADLSG
ITGARNLAVSQVVHKAVLDVFEEGTEASAATAVKITLL