2024-05-04_00000209|ligand|8TOI

nhTMEM16 lipid scramblase in lipid nanodiscs with MSP1E3 scaffold protein in the presence of Ca2+ (closed state); Electron microscopy 2.64Å

Protein #1 737 residues (88% resolved)

Raw Sequence ...

GPSNLKDFSQPGSGQESNFGVDFVIHYKVPAAERDEAEAGFVQLIRALTTVGLATEVRHGENESLLVFVKVASPDLFAKQVYRARLGDWLHGVRVSAPHNDIAQALQDEPVVEAERLRLIYLMITKPHNEGGAGVTPTNAKWKHVESIFPLHSHSFNKEWIKKWSSKYTLEQTDIDNIRDKFGESVAFYFAFLRSYFRFLVIPSAFGFGAWLLLGQFSYLYALLCGLWSVVFFEYWKKQEVDLAVQWGVRGVSSIQQSRPEFEWEHEAEDPITGEPVKVYPPMKRVKTQLLQIPFALACVVALGALIVTCNSLEVFINEVYSGPGKQYLGFLPTIFLVIGTPTISGVLMGAAEKLNAMENYATVDAHDAALIQKQFVLNFMTSYMALFFTAFVYIPFGHILHPFLNFWRATAQTLTFSEKELPTREFQINPARISNQMFYFTVTAQIVNFATEVVVPYIKQQAFQKAKQLKSGSKVQEDHEEEAEFLQRVREECTLEEYDVSGDYREMVMQFGYVAMFSVAWPLAACCFLVNNWVELRSDALKIAISSRRPIPWRTDSIGPWLTALSFLSWLGSITSSAIVYLCSNSKNGTQGEASPLKAWGLLLSILFAEHFYLVVQLAVRFVLSKLDSPGLQKERKERFQTKKRLLQENLGQDAAEEAAAPGIEHSEKITREALEEEARQASIRGHGTPEEMFWQRQRGMQETIEIGRRMIEQQLAAGKNGKKSAPAVPSEKASA

Canonical Sequence ...

Non polymer #2 CA

InChI=1S/Ca/q+2

SMILES: [Ca+2]

[Ca+2]

Non polymer #3 PGW

InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17-/t37-,38+/m0/s1

InChI=1S/C40H77O10P/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-40(44)50-38(36-49-51(45,46)48-34-37(42)33-41)35-47-39(43)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,37-38,41-42H,3-16,19-36H2,1-2H3,(H,45,46)/b18-17-/t37-,38+/m0/s1

SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCC=CCCCCCCCC

CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCC=CCCCCCCCC

Biounit #1 homo-dimer

Reference