MolNFT v1 · #157904 · protein
Bacteroides intestinalis acetyl xylan esterase (BACINT_01039)
6NE9 · Isoamylase protein: “Bacteroides intestinalis acetyl xylan esterase (BACINT_01039)”. X-ray diffraction, 2 ligands (SO4, CL), 9 pockets (best druggability 0.80). MolNFT v1 #157904 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 6NE9
- Type
- protein
- Length
- 705 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Isoamylase protein
- Ligands
- SO4, CL
- Pockets
- 9 · best druggability 0.80
Structure
x-ray diffraction · 2 distinct chains · 24% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Isoamylase protein | protein | 350 | 25% helix, 30% strand | — |
| B | Isoamylase protein | protein | 355 | 23% helix, 29% strand | — |
Ligands and binding sites
- SO4 · Sulfate ion · ion · chains A
- CL · Chloride ion · ion · chains A, B
- EDO · 1,2-ethanediol · additive · 12 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 8 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1063 | 0.80 | 0.81 | 86 | PEG, EDO, CL |
| 2 | 394 | 0.73 | 0.84 | 50 | PEG |
| 3 | 74 | 0.54 | 0.86 | 19 | empty |
| 4 | 143 | 0.41 | 0.74 | 26 | empty |
| 5 | 123 | 0.39 | 0.75 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 1714 Ų buried · 21 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 20 modified (engineered).
Compared structures
- 6NE9 · Bacteroides intestinalis acetyl xylan esterase (BACINT_01039) · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Elsewhere: RCSB PDB 6NE9 · PDBe 6NE9
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