MolNFT v1 · #87540 · protein
Covalent glycosyl-enzyme intermediate of hypocrea jecorina CEL7A E217Q mutant trapped using dnp-2-deoxy-2-fluoro-cellotrioside
4C4D · Cellulose 1,4-beta-cellobiosidase: “Covalent glycosyl-enzyme intermediate of hypocrea jecorina CEL7A E217Q mutant trapped using…”. X-ray diffraction, 4 ligands (G2F, BGC, NAG), 2 pockets (best druggability 0.83). MolNFT v1 #87540 on…
- PDB
- 4C4D
- Type
- protein
- Length
- 434 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cellulose 1,4-beta-cellobiosidase
- EC
- 3.2.1.91
- UniProt
- P62694
- Ligands
- G2F, BGC, NAG, CO
- Pockets
- 2 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 12% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cellulose 1,4-beta-cellobiosidase (EC 3.2.1.91) | protein | 434 | 12% helix, 36% strand | P62694 |
Ligands and binding sites
- G2F · 2-deoxy-2-fluoro-alpha-D-glucopyranose · ligand · chains A
- BGC · beta-D-glucopyranose · sugar · 7 copies · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A
- CO · Cobalt (II) ion · metal · 3 copies · chains A
- PEG · Di(hydroxyethyl)ether · additive · chains A
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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 898 | 0.83 | 0.85 | 92 | BGC, G2F |
| 2 | 50 | 0.68 | 0.97 | 25 | empty |
Modifications
Observed in the structure: 10 disulfide, 2 glycan, 1 covalent, 1 modified (disulfide, N-glycosylation, covalent ligand, cyclization).
Compared structures
- 4C4D · Covalent glycosyl-enzyme intermediate of Hypocrea jecorina Cel7a E217Q mutant trapped… · 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
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 P62694
- Elsewhere: RCSB PDB 4C4D · PDBe 4C4D · UniProt P62694
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