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Padron on (fluorescent) icis intermediate state

Analyse Padron on (fluorescent) icis intermediate state in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
3ZUL
Type
protein
Length
1,280 residues
Chains
6
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Fluorescent protein dronpa
UniProt
Q5TLG6
Ligands
GYC
Pockets
20 · best druggability 0.75

Structure

x-ray diffraction · 2 distinct chains · 4% helix, 58% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
A, B, D, E, FFluorescent protein dronpaprotein2134% helix, 58% strandQ5TLG6
CFluorescent protein dronpaprotein2155% helix, 58% strandQ5TLG6

Ligands and binding sites

  • GYC · [(4Z)-2-[(1R)-1-amino-2-mercaptoethyl]-4-(4-hydroxybenzylidene)-5-oxo-4,5-dihydro-1H-imidazol-1-yl]acetic acid · ligand · 6 copies · chains A, B, C, D, E, F

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

Pockets

20 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
17790.750.8070empty
2700.740.9824GYC
3710.730.9824GYC
4730.730.9724GYC
5690.720.9721GYC

Interfaces

9 interfaces between chains.

  • C–E · 902 Ų buried · 24 hydrogen bonds · protein-protein
  • D–F · 893 Ų buried · 17 hydrogen bonds · protein-protein
  • A–B · 881 Ų buried · 19 hydrogen bonds · protein-protein
  • C–F · 390 Ų buried · 3 hydrogen bonds · protein-protein
  • B–C · 388 Ų buried · 8 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 12 covalent (covalent ligand).

Compared structures

  • 3ZUL · Padron on (fluorescent) Icis intermediate state · the same entry in another collection · chain A against A, TM-score 1.00

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