MolNFT v1 · #30580 · protein
Crystal structure of aspergillus fumigatus chitinase B1 in complex with theophylline
2A3A: “Crystal structure of aspergillus fumigatus chitinase B1 in complex with theophylline”. X-ray diffraction, 2 ligands (TEP, SO4), 5 pockets (best druggability 0.60). MolNFT v1 #30580 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2A3A
- Type
- protein
- Length
- 788 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chitinase
- EC
- 3.2.1.14
- UniProt
- Q873X9
- Ligands
- TEP, SO4
- Pockets
- 5 · best druggability 0.60
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Chitinase (EC 3.2.1.14) | protein | 394 | 37% helix, 20% strand | Q873X9 |
Ligands and binding sites
- TEP · Theophylline · ligand · 8 copies · chains A, B
- SO4 · Sulfate ion · ion · 7 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 289 | 0.60 | 0.78 | 36 | TEP |
| 2 | 147 | 0.58 | 0.83 | 29 | TEP |
| 3 | 201 | 0.49 | 0.76 | 31 | empty |
| 4 | 110 | 0.45 | 0.78 | 15 | TEP |
| 5 | 56 | 0.32 | 0.77 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 394 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 2A3A · Crystal structure of Aspergillus fumigatus chitinase B1 in complex with theophylline · the same entry in another collection · chain B against B, 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 2A3A · PDBe 2A3A · UniProt Q873X9
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