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Crystal structure of barley exohydrolaseI W434Y mutant in complex with methyl 6-thio-beta-gentiobioside.

Analyse Crystal structure of barley exohydrolaseI W434Y mutant in complex with methyl… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 6JGT
Type: protein
Length: 606 residues
Chains: 1
Method: x-ray diffraction
Collection: MolNFT v2 / PDB Bank
Contract: 0xd58B01f6C18086e5202cdC5D7Ad3E41790360102
Owner: 0xF4e1AA6f26B7DA48EeAD9B24a97927303eeA07b8
Resolution: 1.82
Source: Hordeum vulgare subsp. vulgare
Molecule: Beta-D-glucan glucohydrolase isoenzyme EXO1
UniProt: A0A287SCR5
Ligands: U1Y, BGC, NAG, SO4
Pockets: 3 · best druggability 0.60

Structure

x-ray diffraction · resolution 1.82 · 1 distinct chain · 37% helix, 13% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A	Beta-D-glucan glucohydrolase isoenzyme EXO1	protein	606	37% helix, 13% strand	A0A287SCR5

Ligands and binding sites

U1Y · methyl 6-thio-beta-D-glucopyranoside · sugar · chains A
BGC · beta-D-glucopyranose · sugar · chains A
NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains A
SO4 · Sulfate ion · ion · chains A
1PE · Pentaethylene glycol · additive · 9 copies · chains A
ACT · Acetate ion · additive · 6 copies · chains A
GOL · Glycerol · additive · 5 copies · chains A

Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.

Pockets

3 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	165	0.60	0.83	31	U1Y, BGC, GOL
2	52	0.37	0.80	14	empty
3	70	0.35	0.77	16	empty

Modifications

Observed in the structure: 2 disulfide, 1 glycan (disulfide, N-glycosylation).

Compared structures

6JGT · Crystal structure of barley exohydrolasei W434Y mutant in complex with methyl… · 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 6JGT · PDBe 6JGT · UniProt A0A287SCR5

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