MolNFT v1 · #58062 · protein
Crystal structure analysis of chitinase a from vibrio harveyi with novel inhibitors - complex structure with 2-(imidazolin-2-yl)-5- isothiocyanatobenzofuran
3ARY: “Crystal structure analysis of chitinase a from vibrio harveyi with novel inhibitors - complex structure with…”. X-ray diffraction, 1 ligand (I5I), 4 pockets (best druggability 0.75). MolNFT v1 #58062 on GenesisL1: 3D structure…
- PDB
- 3ARY
- Type
- protein
- Length
- 575 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chitinase a
- EC
- 3.2.1.14
- UniProt
- Q9AMP1
- Ligands
- I5I
- Pockets
- 4 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 30% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Chitinase a (EC 3.2.1.14) | protein | 575 | 30% helix, 25% strand | Q9AMP1 |
Ligands and binding sites
- I5I · 2-(5-isothiocyanato-1-benzofuran-2-yl)-4,5-dihydro-1H-imidazole · ligand · 2 copies · chains A
- GOL · Glycerol · additive · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 833 | 0.75 | 0.79 | 95 | I5I, GOL |
| 2 | 128 | 0.44 | 0.77 | 24 | empty |
| 3 | 110 | 0.40 | 0.76 | 22 | empty |
| 4 | 55 | 0.24 | 0.72 | 13 | empty |
Modifications
Observed in the structure: 3 disulfide (disulfide).
Compared structures
- 3ARY · Crystal Structure Analysis of Chitinase A from Vibrio harveyi with novel inhibitors… · the same entry in another collection · chain A against A, 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
- Every structure of UniProt Q9AMP1
- Elsewhere: RCSB PDB 3ARY · PDBe 3ARY · UniProt Q9AMP1
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.