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AFTMEM16 lipid scramblase in C18 lipid nanodiscs in the absence of CA2+

Analyse AFTMEM16 lipid scramblase in C18 lipid nanodiscs in the absence of CA2+ in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
7RXB
Type
protein
Length
1,096 residues
Chains
2
Method
electron microscopy
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
AFTMEM16 lipid scramblase
UniProt
Q4WA18
Ligands
PGW
Pockets
15 · best druggability 0.78

Structure

electron microscopy · 1 distinct chain · 55% helix, 5% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
A, BAFTMEM16 lipid scramblaseprotein54855% helix, 5% strandQ4WA18

Ligands and binding sites

  • PGW · (1R)-2-{[(S)-{[(2S)-2,3-dihydroxypropyl]oxy}(hydroxy) phosphoryl]oxy}-1-[(hexadecanoyloxy)methyl]ethyl (9Z)-octadec-9-enoate · ligand · 8 copies · chains A, B

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

15 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
15230.780.8547empty
25160.770.8551empty
37350.730.7868empty
46140.710.7864empty
53680.550.7451PGW

Interfaces

1 interface between chains.

  • A–B · 2236 Ų buried · 12 hydrogen bonds · protein-protein

Compared structures

  • 7RXB · afTMEM16 lipid scramblase in C18 lipid nanodiscs in the absence of Ca2+ · the same entry in another collection · chain A against A, TM-score 1.00

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