Research workbench
Crystal structure of aspergillus fumigatus chitinase B1 in complex with tripeptide
Analyse Crystal structure of aspergillus fumigatus chitinase B1 in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3CHE
- Type
- protein
- Length
- 795 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chitinase; Peptide inhibitor
- EC
- 3.2.1.14
- UniProt
- Q873X9
- Ligands
- ACE, SO4
- Pockets
- 8 · best druggability 0.60
Structure
x-ray diffraction · 3 distinct chains · 37% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Chitinase (EC 3.2.1.14) | protein | 395 | 37% helix, 20% strand | Q873X9 |
| B | Chitinase (EC 3.2.1.14) | protein | 394 | 38% helix, 20% strand | Q873X9 |
| C, D | Peptide inhibitor | protein | 3 | 0% helix, 0% strand | — |
Ligands and binding sites
- ACE · Acetyl group · ligand · 2 copies · chains A, C, B, D
- SO4 · Sulfate ion · ion · 12 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 171 | 0.60 | 0.83 | 29 | empty |
| 2 | 181 | 0.59 | 0.82 | 29 | empty |
| 3 | 72 | 0.51 | 0.84 | 14 | empty |
| 4 | 97 | 0.49 | 0.81 | 18 | empty |
| 5 | 155 | 0.46 | 0.76 | 19 | empty |
Interfaces
3 interfaces between chains.
- A–C · 407 Ų buried · 12 hydrogen bonds · protein-protein
- B–D · 406 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 396 Ų buried · 6 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 modified, 2 covalent (nonstandard, covalent ligand).
Compared structures
- 3CHE · Crystal structure of Aspergillus fumigatus chitinase B1 in complex with tripeptide · the same entry in another collection · chain A against A, TM-score 1.00
- Q873X9 · AlphaFold monomer V2.0 prediction for endochitinase B1 (Q873X9) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 Q873X9
- Elsewhere: RCSB PDB 3CHE · PDBe 3CHE · UniProt Q873X9
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.