MolNFT v1 · #19427 · protein

Wild type CEL6A with a non-hydrolysable cellotetraose

1QK2 · Cellobiohydrolase CEL6A (formerly called cbh II): “Wild type CEL6A with a non-hydrolysable cellotetraose”. X-ray diffraction, 5 ligands (MGL, SGC, MAN), 2 pockets (best druggability 0.76). MolNFT v1 #19427 on GenesisL1: 3D…

PDB: 1QK2
Type: protein
Length: 726 residues
Chains: 2
Method: x-ray diffraction
Collection: MolNFT v1 / PDB
Contract: 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner: 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule: Cellobiohydrolase CEL6A (formerly called cbh II)
EC: 3.2.1.91
UniProt: P07987
Ligands: MGL, SGC, MAN, GLC, NAG
Pockets: 2 · 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	Cellobiohydrolase CEL6A (formerly called cbh II) (EC 3.2.1.91)	protein	363	38% helix, 12% strand	P07987

Ligands and binding sites

MGL · methyl beta-D-glucopyranoside · ligand · 2 copies · chains A, B
SGC · 4-thio-beta-D-glucopyranose · ligand · 2 copies · chains A, B
MAN · alpha-D-mannopyranose · sugar · 14 copies · chains A, B
GLC · alpha-D-glucopyranose · sugar · 4 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

2 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	458	0.76	0.85	56	MGL, SGC, GLC
2	479	0.76	0.85	56	MGL, SGC, GLC

Modifications

Observed in the structure: 18 glycan, 4 disulfide (O-glycosylation, disulfide, N-glycosylation).

Compared structures

1QK2 · Wild type CEL6A with a non-hydrolysable cellotetraose · 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 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 P07987
Elsewhere: RCSB PDB 1QK2 · PDBe 1QK2 · UniProt P07987

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