MolNFT v1 · #1059 · protein

Barley 1,3-1,4-beta-glucanase in monoclinic space group

1AQ0: “Barley 1,3-1,4-beta-glucanase in monoclinic space group”. X-ray diffraction, 1 ligand (NAG), 4 pockets (best druggability 0.64). MolNFT v1 #1059 on GenesisL1: 3D structure, binding sites and pockets in GL1X.

PDB: 1AQ0
Type: protein
Length: 612 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: 1,3-1,4-beta-glucanase
EC: 3.2.1.73
UniProt: P12257
Ligands: NAG
Pockets: 4 · best druggability 0.64

Structure

x-ray diffraction · 1 distinct chain · 41% helix, 19% strand (DSSP).

Chain	Molecule	Type	Residues	Secondary structure	UniProt
A, B	1,3-1,4-beta-glucanase (EC 3.2.1.73)	protein	306	41% helix, 19% strand	P12257

Ligands and binding sites

NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 4 copies · chains A, B
ACT · Acetate ion · additive · 2 copies · chains A, B

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

Pockets

4 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	389	0.64	0.78	63	empty
2	77	0.50	0.84	29	ACT
3	96	0.36	0.74	22	empty
4	53	0.31	0.77	17	empty

Interfaces

1 interface between chains.

A–B · 753 Å² buried · 9 hydrogen bonds · protein-protein

Modifications

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

Compared structures

1AQ0 · Barley 1,3-1,4-beta-glucanase in monoclinic space group · the same entry in another collection · chain A against A, TM-score 1.00
P12257 · AlphaFold monomer V2.0 prediction for lichenase-2 (P12257) · a predicted model of the same protein · 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 P12257
Elsewhere: RCSB PDB 1AQ0 · PDBe 1AQ0 · UniProt P12257

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