MolNFT v1 · #19596 · protein
Catalytic core domain of acetyl xylan esterase from trichoderma reesei
1QOZ: “Catalytic core domain of acetyl xylan esterase from trichoderma reesei”. X-ray diffraction, 1 ligand (NAG), 3 pockets (best druggability 0.45). MolNFT v1 #19596 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1QOZ
- Type
- protein
- Length
- 413 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetyl xylan esterase
- EC
- 3.1.1.72
- UniProt
- Q99034
- Ligands
- NAG
- Pockets
- 3 · best druggability 0.45
Structure
x-ray diffraction · 2 distinct chains · 39% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetyl xylan esterase (EC 3.1.1.72) | protein | 207 | 40% helix, 17% strand | Q99034 |
| B | Acetyl xylan esterase (EC 3.1.1.72) | protein | 206 | 39% helix, 17% strand | Q99034 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 155 | 0.45 | 0.76 | 26 | empty |
| 2 | 114 | 0.39 | 0.75 | 27 | empty |
| 3 | 83 | 0.38 | 0.77 | 20 | empty |
Interfaces
1 interface between chains.
- A–B · 356 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 10 disulfide, 2 glycan, 2 modified (disulfide, N-glycosylation, cyclization).
Compared structures
- 1QOZ · Catalytic core domain of acetyl xylan esterase from Trichoderma reesei · the same entry in another collection · chain A against A, TM-score 1.00
- Q99034 · AlphaFold monomer V2.0 prediction for acetylxylan esterase (Q99034) · a predicted model of the same protein · chain B 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
- Every structure of UniProt Q99034
- Elsewhere: RCSB PDB 1QOZ · PDBe 1QOZ · UniProt Q99034
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