MolNFT v1 · #30581 · protein
Crystal structure of aspergillus fumigatus chitinase B1 in complex with caffeine
2A3B: “Crystal structure of aspergillus fumigatus chitinase B1 in complex with caffeine”. X-ray diffraction, 2 ligands (CFF, SO4), 5 pockets (best druggability 0.66). MolNFT v1 #30581 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 2A3B
- 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
- CFF, SO4
- Pockets
- 5 · best druggability 0.66
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
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 | 318 | 0.66 | 0.81 | 40 | CFF |
| 2 | 175 | 0.61 | 0.83 | 31 | CFF |
| 3 | 205 | 0.49 | 0.75 | 34 | empty |
| 4 | 102 | 0.43 | 0.78 | 16 | empty |
| 5 | 58 | 0.32 | 0.77 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 399 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 2A3B · Crystal structure of Aspergillus fumigatus chitinase B1 in complex with caffeine · 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 2A3B · PDBe 2A3B · UniProt Q873X9
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