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MolNFT v1 · #110753 · protein

Aaglyb in complex with amino-acid analogues

4Y63 · Histo-blood group abo system transferase: “Aaglyb in complex with amino-acid analogues”. X-ray diffraction, 3 ligands (BHE, 48O, MN), 3 pockets (best druggability 0.64). MolNFT v1 #110753 on GenesisL1: 3D structure, binding sites…

PDB
4Y63
Type
protein
Length
282 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Histo-blood group abo system transferase
EC
2.4.1.40, 2.4.1.37
UniProt
P16442
Ligands
BHE, 48O, MN
Pockets
3 · best druggability 0.64

Structure

x-ray diffraction · 1 distinct chain · 34% helix, 20% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
AHisto-blood group abo system transferase (EC 2.4.1.40, 2.4.1.37)protein28234% helix, 20% strandP16442

Ligands and binding sites

  • BHE · octyl 2-O-(6-deoxy-alpha-L-galactopyranosyl)-beta-D-galactopyranoside · ligand · chains A
  • 48O · 5'-deoxy-5'-{[(2S)-2-(triaza-1,2-dien-2-ium-1-yl)propanoyl]amino}uridine · ligand · chains A
  • MN · Manganese (II) ion · metal · chains A

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

Pockets

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
13490.640.7934BHE, 48O, MN
2560.330.7719empty
3530.280.7411empty

Compared structures

  • 4Y63 · AAGlyB in complex with amino-acid analogues · the same entry in another collection · chain A against A, TM-score 1.00
  • P16442 · AlphaFold monomer V2.0 prediction for histo-blood group abo system transferase (P16442) · a predicted model of the same protein · chain A against A, TM-score 1.00

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