MolNFT v1 · #134631 · protein
Crystal structure of BUGH86WT in complex with neoagarooctaose
5TA5 · Glycoside hydrolase: “Crystal structure of BUGH86WT in complex with neoagarooctaose”. X-ray diffraction, 4 ligands (AAL, GAL, CA), 14 pockets (best druggability 0.79). MolNFT v1 #134631 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5TA5
- Type
- protein
- Length
- 1,237 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Glycoside hydrolase
- Ligands
- AAL, GAL, CA, SO4
- Pockets
- 14 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 27% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Glycoside hydrolase | protein | 624 | 27% helix, 33% strand | — |
| B | Glycoside hydrolase | protein | 613 | 26% helix, 33% strand | — |
Ligands and binding sites
- AAL · 3,6-anhydro-alpha-L-galactopyranose · ligand · 2 copies · chains A
- GAL · beta-D-galactopyranose · sugar · 2 copies · chains A
- CA · Calcium ion · metal · 6 copies · chains A, B
- SO4 · Sulfate ion · ion · 5 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 42 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1097 | 0.79 | 0.80 | 131 | EDO, SO4 |
| 2 | 381 | 0.74 | 0.85 | 32 | empty |
| 3 | 378 | 0.73 | 0.84 | 29 | empty |
| 4 | 599 | 0.66 | 0.76 | 60 | AAL, GAL, EDO |
| 5 | 126 | 0.48 | 0.79 | 21 | EDO |
Interfaces
1 interface between chains.
- A–B · 939 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 5TA5 · Crystal structure of BuGH86wt in complex with neoagarooctaose · 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
- Elsewhere: RCSB PDB 5TA5 · PDBe 5TA5
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.