MolNFT v1 · #89887 · protein
Crystal structure of alpha-amylase from geobacillus thermoleovorans, gta, complexed with acarbose
4E2O: “Crystal structure of alpha-amylase from geobacillus thermoleovorans, gta, complexed with acarbose”. X-ray diffraction, 5 ligands (G6D, ACI, GLC), 2 pockets (best druggability 0.61). MolNFT v1 #89887 on GenesisL1: 3D structure…
- PDB
- 4E2O
- Type
- protein
- Length
- 445 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Alpha-amylase
- EC
- 3.2.1.1
- UniProt
- G8N704
- Ligands
- G6D, ACI, GLC, BGC, CA
- Pockets
- 2 · best druggability 0.61
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Alpha-amylase (EC 3.2.1.1) | protein | 445 | 36% helix, 21% strand | G8N704 |
Ligands and binding sites
- G6D · alpha-D-quinovopyranose · ligand · 2 copies · chains A
- ACI · 6-amino-4-hydroxymethyl-cyclohex-4-ene-1,2,3-triol · ligand · 2 copies · chains A
- GLC · alpha-D-glucopyranose · sugar · chains A
- BGC · beta-D-glucopyranose · sugar · chains A
- CA · Calcium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 281 | 0.61 | 0.79 | 27 | GLC, BGC, G6D, ACI |
| 2 | 85 | 0.36 | 0.75 | 18 | empty |
Compared structures
- 4E2O · Crystal structure of alpha-amylase from Geobacillus thermoleovorans, GTA, complexed with… · 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 G8N704
- Elsewhere: RCSB PDB 4E2O · PDBe 4E2O · UniProt G8N704
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