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Crystal structure of barley exohydrolasei W434A mutant in complex with 4'-nitrophenyl thiolaminaritrioside
Analyse Crystal structure of barley exohydrolasei W434A mutant in complex with… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 6L1J
- Type
- protein
- Length
- 605 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-D-glucan glucohydrolase isoenzyme EXO1
- UniProt
- A0A287SCR5
- Ligands
- LAM, NAG, SO4
- Pockets
- 2 · best druggability 0.59
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Beta-D-glucan glucohydrolase isoenzyme EXO1 | protein | 605 | 38% helix, 12% strand | A0A287SCR5 |
Ligands and binding sites
- LAM · 4'-nitrophenyl-S-(beta-D-glucopyranosyl)-(1-3)-(3-thio-beta-D-glucopyranosyl)-(1-3)-beta-D-glucopyranoside · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 3 copies · chains A
- SO4 · Sulfate ion · ion · chains A
- 1PE · Pentaethylene glycol · additive · 5 copies · chains A
- GOL · Glycerol · additive · 4 copies · chains A
- ACT · Acetate ion · additive · 2 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 | 128 | 0.59 | 0.84 | 25 | LAM, GOL |
| 2 | 69 | 0.33 | 0.76 | 18 | empty |
Modifications
Observed in the structure: 2 disulfide, 1 glycan (disulfide, N-glycosylation).
Compared structures
- 6L1J · Crystal structure of barley exohydrolaseI W434A mutant in complex with 4'-nitrophenyl… · 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 6L1J · PDBe 6L1J · UniProt A0A287SCR5
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