MolNFT v1 · #153491 · protein
Crystal structure of barley exohydrolasei wildtype in complex with 4I, 4III,4V-S-trithiocellohexaose
6JG1 · Barley exohydrolase I: “Crystal structure of barley exohydrolasei wildtype in complex with 4I, 4III,4V-S-trithiocellohexaose”. X-ray diffraction, 5 ligands (GS1, SGC, NAG), 2 pockets (best druggability 0.52). MolNFT v1 #153491 on…
- PDB
- 6JG1
- Type
- protein
- Length
- 606 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Barley exohydrolase I
- UniProt
- A0A287SCR5
- Ligands
- GS1, SGC, NAG, BGC, SO4
- Pockets
- 2 · best druggability 0.52
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Barley exohydrolase I | protein | 606 | 38% helix, 13% strand | A0A287SCR5 |
Ligands and binding sites
- GS1 · 1-thio-beta-D-glucopyranose · ligand · chains A
- SGC · 4-thio-beta-D-glucopyranose · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A
- BGC · beta-D-glucopyranose · sugar · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains A
- 1PE · Pentaethylene glycol · additive · 8 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
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 | 97 | 0.52 | 0.83 | 21 | SGC, BGC |
| 2 | 71 | 0.34 | 0.76 | 18 | empty |
Modifications
Observed in the structure: 2 glycan, 1 disulfide (N-glycosylation, disulfide).
Compared structures
- 6JG1 · Crystal structure of barley exohydrolaseI wildtype in complex 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 A0A287SCR5
- Elsewhere: RCSB PDB 6JG1 · PDBe 6JG1 · UniProt A0A287SCR5
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