MolNFT v1 · #54653 · protein
A. fumigatus chitinase A1 phenyl-methylguanylurea complex
2XVN · Aspergillus fumigatus chitinase A1: “A. fumigatus chitinase A1 phenyl-methylguanylurea complex”. X-ray diffraction, 2 ligands (KLS, CL), 6 pockets (best druggability 0.59). MolNFT v1 #54653 on GenesisL1: 3D structure, binding sites…
- PDB
- 2XVN
- Type
- protein
- Length
- 828 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aspergillus fumigatus chitinase A1
- UniProt
- Q873Y0
- Ligands
- KLS, CL
- Pockets
- 6 · best druggability 0.59
Structure
x-ray diffraction · 2 distinct chains · 29% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Aspergillus fumigatus chitinase A1 | protein | 309 | 33% helix, 21% strand | Q873Y0 |
| C | Aspergillus fumigatus chitinase A1 | protein | 210 | 25% helix, 20% strand | Q873Y0 |
Ligands and binding sites
- KLS · 1-methyl-3-(N-phenylcarbamimidoyl)urea · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 160 | 0.59 | 0.83 | 36 | empty |
| 2 | 60 | 0.38 | 0.80 | 18 | empty |
| 3 | 85 | 0.37 | 0.76 | 17 | empty |
| 4 | 84 | 0.35 | 0.75 | 20 | KLS |
| 5 | 66 | 0.34 | 0.76 | 17 | empty |
Modifications
Observed in the structure: 8 disulfide (disulfide).
Compared structures
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 Q873Y0
- Elsewhere: RCSB PDB 2XVN · PDBe 2XVN · UniProt Q873Y0
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