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Mcg immunoglobulin variable domain with methylene blue

Analyse Mcg immunoglobulin variable domain with methylene blue in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
5ACM
Type
protein
Length
218 residues
Chains
2
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Mcg
UniProt
P01709
Ligands
MBT, SO4
Pockets
4 · best druggability 0.70

Structure

x-ray diffraction · 1 distinct chain · 3% helix, 49% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
A, BMcgprotein1093% helix, 49% strandP01709

Ligands and binding sites

  • MBT · 3,7-bis(dimethylamino)phenothiazin-5-ium · ligand · chains A, B
  • SO4 · Sulfate ion · ion · 6 copies · chains A, B
  • GOL · Glycerol · additive · chains B

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

Pockets

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
14210.700.8032SO4
2970.390.7618empty
3610.340.7610MBT
4630.320.7516empty

Interfaces

1 interface between chains.

  • A–B · 521 Ų buried · 6 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 2 disulfide (disulfide).

Compared structures

  • 5ACM · Mcg immunoglobulin variable domain with methylene blue · the same entry in another collection · chain A against A, TM-score 1.00
  • P01709 · AlphaFold monomer V2.0 prediction for immunoglobulin lambda variable 2-8 (P01709) · a predicted model of the same protein · chain A against A, TM-score 0.85

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