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Crystal structure of pagp in SDS/MPD

Analyse Crystal structure of pagp in SDS/MPD in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
3GP6
Type
protein
Length
155 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Protein pagp
UniProt
P37001
Ligands
LI, SO4
Pockets
1 · best druggability 0.66

Structure

x-ray diffraction · 1 distinct chain · 13% helix, 57% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
AProtein pagpprotein15513% helix, 57% strandP37001

Ligands and binding sites

  • LI · Lithium ion · metal · 2 copies · chains A
  • SO4 · Sulfate ion · ion · 6 copies · chains A
  • MPD · (4S)-2-methyl-2,4-pentanediol · additive · 9 copies · chains A
  • SDS · Dodecyl sulfate · additive · 6 copies · chains A
  • MRD · (4R)-2-methylpentane-2,4-diol · additive · chains A

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

Pockets

1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
12990.660.8134SDS, SO4

Compared structures

  • 3GP6 · Crystal structure of PagP in SDS/MPD · the same entry in another collection · chain A against A, TM-score 1.00
  • P37001 · AlphaFold monomer V2.0 prediction for lipid a palmitoyltransferase pagp (P37001) · a predicted model of the same protein · chain A against A, TM-score 0.94

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