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The three-dimensional crystal structure of the catalytic core of cellobiohydrolase I from trichoderma reesei
Analyse The three-dimensional crystal structure of the catalytic core of… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1CEL
- Type
- protein
- Length
- 868 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 1,4-beta-D-glucan cellobiohydrolase I
- EC
- 3.2.1.91
- UniProt
- P00725
- Ligands
- IBZ, NAG, BGC, GLC, CA
- Pockets
- 2 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 13% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 1,4-beta-D-glucan cellobiohydrolase I (EC 3.2.1.91) | protein | 434 | 13% helix, 37% strand | P00725 |
Ligands and binding sites
- IBZ · 2-iodobenzylthio group · ligand · 2 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A, B
- BGC · beta-D-glucopyranose · sugar · chains A
- GLC · alpha-D-glucopyranose · sugar · chains B
- CA · Calcium ion · metal · 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 | 1093 | 0.84 | 0.85 | 94 | BGC, IBZ |
| 2 | 1098 | 0.83 | 0.84 | 95 | GLC, IBZ |
Modifications
Observed in the structure: 20 disulfide, 2 glycan, 2 modified (disulfide, N-glycosylation, cyclization).
Compared structures
- 1CEL · The three-dimensional crystal structure of the catalytic core of cellobiohydrolase I from… · the same entry in another collection · chain B against B, 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 P00725
- Elsewhere: RCSB PDB 1CEL · PDBe 1CEL · UniProt P00725
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