GL1X · GenesisL1 explorer

MolNFT v1 · #52617 · protein

BTGH84 in complex with HQ602

2W66 · O-glcnacase BT_4395: “BTGH84 in complex with HQ602”. X-ray diffraction, 2 ligands (HQ6, CA), 15 pockets (best druggability 0.60). MolNFT v1 #52617 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB
2W66
Type
protein
Length
1,295 residues
Chains
2
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
O-glcnacase BT_4395
EC
3.2.1.52
UniProt
Q89ZI2
Ligands
HQ6, CA
Pockets
15 · best druggability 0.60

Structure

x-ray diffraction · 2 distinct chains · 41% helix, 19% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
AO-glcnacase BT_4395 (EC 3.2.1.52)protein64741% helix, 19% strandQ89ZI2
BO-glcnacase BT_4395 (EC 3.2.1.52)protein64841% helix, 19% strandQ89ZI2

Ligands and binding sites

  • HQ6 · N-[(3R,4S,5R,6R,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)azepan-4-yl]acetamide · ligand · 2 copies · chains A, B
  • CA · Calcium ion · metal · 2 copies · chains A, B
  • GOL · Glycerol · additive · 2 copies · chains 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, 5 with a druggability of 0.5 or more.

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
12920.600.7933empty
22820.590.7833GOL
33320.580.7734empty
4830.580.8719HQ6
5970.550.8420HQ6

Interfaces

1 interface between chains.

  • A–B · 396 Ų buried · 4 hydrogen bonds · protein-protein

Compared structures

  • 2W66 · BtGH84 in complex with HQ602 · the same entry in another collection · chain A against A, TM-score 1.00
  • Q89ZI2 · AlphaFold monomer V2.0 prediction for O-glcnacase BT_4395 (Q89ZI2) · a predicted model of the same protein · chain B against A, TM-score 1.00

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