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Hypocrea jecorina CEL6A D221A mutant soaked with 6-chloro-4- methylumbelliferyl-beta-cellobioside

Analyse Hypocrea jecorina CEL6A D221A mutant soaked with 6-chloro-4… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB: 4AU0
Type: protein
Length: 726 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Exoglucanase 2
EC: 3.2.1.91
UniProt: P07987
Ligands: XZZ, MAN, BGC, NAG
Pockets: 3 · best druggability 0.76

Structure

x-ray diffraction · 1 distinct chain · 38% helix, 12% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	Exoglucanase 2 (EC 3.2.1.91)	protein	363	38% helix, 12% strand	P07987

Ligands and binding sites

XZZ · 6-chloro-7-hydroxy-4-methyl-2H-chromen-2-one · ligand · 2 copies · chains A, B
MAN · alpha-D-mannopyranose · sugar · 15 copies · chains A, B
BGC · beta-D-glucopyranose · sugar · 5 copies · chains A, B
NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 4 copies · chains A, B

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

Pockets

3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.

Pocket	Volume (Å³)	Druggability	Buriedness	Lining residues	Inside
1	363	0.76	0.87	47	BGC
2	354	0.76	0.87	48	BGC
3	133	0.43	0.76	23	NAG

Interfaces

1 interface between chains.

A–B · 66 Å² buried · 0 hydrogen bonds · protein-protein

Modifications

Observed in the structure: 19 glycan, 4 disulfide (O-glycosylation, disulfide, N-glycosylation).

Compared structures

4AU0 · Hypocrea jecorina Cel6A D221A mutant soaked with 6-chloro-4… · the same entry in another collection · chain A against A, TM-score 1.00
P07987 · AlphaFold monomer V2.0 prediction for exoglucanase 2 (P07987) · a predicted model of the same protein · chain A against A, TM-score 0.99

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 P07987
Elsewhere: RCSB PDB 4AU0 · PDBe 4AU0 · UniProt P07987

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