MolNFT v1 · #57348 · protein
Crystal structures of catalytic site mutants of active domain 2 of thermostable chitinase from pyrococcus furiosus complexed with chito- oligosaccharides
3A4W: “Crystal structures of catalytic site mutants of active domain 2 of thermostable chitinase from pyrococcus…”. X-ray diffraction, 3 ligands (NAG, MG, SO4), 4 pockets (best druggability 0.78). MolNFT v1 #57348 on GenesisL1: 3D…
- PDB
- 3A4W
- Type
- protein
- Length
- 602 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Chitinase
- EC
- 3.2.1.14
- UniProt
- Q8U1H5
- Ligands
- NAG, MG, SO4
- Pockets
- 4 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 39% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Chitinase (EC 3.2.1.14) | protein | 301 | 39% helix, 20% strand | Q8U1H5 |
Ligands and binding sites
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 10 copies · chains A, B
- MG · Magnesium ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 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 | 1044 | 0.78 | 0.79 | 85 | NAG |
| 2 | 82 | 0.38 | 0.77 | 22 | empty |
| 3 | 87 | 0.38 | 0.77 | 19 | empty |
| 4 | 57 | 0.38 | 0.80 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 462 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 3A4W · Crystal structures of catalytic site mutants of active domain 2 of thermostable chitinase… · 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 Q8U1H5
- Elsewhere: RCSB PDB 3A4W · PDBe 3A4W · UniProt Q8U1H5
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