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Trichoderma reesei CEL7A E212Q mutant in complex with pnpl

Analyse Trichoderma reesei CEL7A E212Q mutant in complex with pnpl in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.

PDB
7OC8
Type
protein
Length
434 residues
Chains
1
Method
x-ray diffraction
Collection
MolNFT v1 / PDB
Contract
0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
Owner
0x3396CDB397284571d12822B4ae1189a8E22AAAAA
Molecule
Exoglucanase 1
EC
3.2.1.91
UniProt
P62694
Ligands
NPO, BGC, GAL, NAG, CO
Pockets
1 · best druggability 0.82

Structure

x-ray diffraction · 1 distinct chain · 13% helix, 36% strand (DSSP).

ChainMoleculeTypeResiduesSecondary structureUniProt
AExoglucanase 1 (EC 3.2.1.91)protein43413% helix, 36% strandP62694

Ligands and binding sites

  • NPO · P-nitrophenol · ligand · 2 copies · chains A
  • BGC · beta-D-glucopyranose · sugar · 2 copies · chains A
  • GAL · beta-D-galactopyranose · sugar · 2 copies · chains A
  • NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains A
  • CO · Cobalt (II) ion · metal · 4 copies · chains A

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

Pockets

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

PocketVolume (ų)DruggabilityBuriednessLining residuesInside
18830.820.8487BGC, GAL, NPO, CO

Modifications

Observed in the structure: 10 disulfide, 1 glycan, 1 modified (disulfide, N-glycosylation, cyclization).

Compared structures

  • 7OC8 · Trichoderma reesei Cel7A E212Q mutant in complex with pNPL · the same entry in another collection · chain A against A, TM-score 1.00
  • P62694 · AlphaFold monomer V2.0 prediction for exoglucanase 1 (P62694) · a predicted model of the same protein · chain A against A, TM-score 1.00

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