MolNFT v1 · #30584 · protein
Crystal structure of aspergillus fumigatus chitinase B1 in complex with allosamidin
2A3E: “Crystal structure of aspergillus fumigatus chitinase B1 in complex with allosamidin”. X-ray diffraction, 3 ligands (AMI, NAA, SO4), 6 pockets (best druggability 0.66). MolNFT v1 #30584 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2A3E
- Type
- protein
- Length
- 789 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chitinase
- EC
- 3.2.1.14
- Ligands
- AMI, NAA, SO4
- Pockets
- 6 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 38% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Chitinase (EC 3.2.1.14) | protein | 395 | 37% helix, 20% strand | — |
| B | Chitinase (EC 3.2.1.14) | protein | 394 | 38% helix, 20% strand | — |
Ligands and binding sites
- AMI · Allosamizoline · ligand · 2 copies · chains A, B
- NAA · 2-acetamido-2-deoxy-beta-D-allopyranose · sugar · 4 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 345 | 0.66 | 0.80 | 39 | NAA, AMI |
| 2 | 336 | 0.65 | 0.80 | 40 | NAA, AMI |
| 3 | 164 | 0.45 | 0.75 | 24 | empty |
| 4 | 58 | 0.34 | 0.78 | 19 | empty |
| 5 | 58 | 0.33 | 0.77 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 418 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 2A3E · Crystal structure of Aspergillus fumigatus chitinase B1 in complex with allosamidin · the same entry in another collection · chain B against B, 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 2A3E · PDBe 2A3E
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