MolNFT v1 · #18868 · protein
Cellobiohydrolase CEL7A with loop deletion 245-252 and bound non- hydrolysable cellotetraose
1Q2E · Exocellobiohydrolase I: “Cellobiohydrolase CEL7A with loop deletion 245-252 and bound non- hydrolysable cellotetraose”. X-ray diffraction, 5 ligands (MGL, SGC, GLC), 2 pockets (best druggability 0.79). MolNFT v1 #18868 on GenesisL1…
- PDB
- 1Q2E
- Type
- protein
- Length
- 852 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Exocellobiohydrolase I
- EC
- 3.2.1.91
- UniProt
- P00725
- Ligands
- MGL, SGC, GLC, NAG, CA
- Pockets
- 2 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 14% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Exocellobiohydrolase I (EC 3.2.1.91) | protein | 426 | 14% helix, 37% strand | P00725 |
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
- GLC · alpha-D-glucopyranose · sugar · 4 copies · chains A, B
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A, B
- CA · Calcium ion · metal · chains 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.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1050 | 0.79 | 0.80 | 86 | SGC, GLC |
| 2 | 1096 | 0.78 | 0.80 | 89 | SGC, GLC |
Modifications
Observed in the structure: 20 disulfide, 2 glycan, 2 modified (disulfide, N-glycosylation, cyclization).
Compared structures
- 1Q2E · Cellobiohydrolase CEL7A with loop deletion 245-252 and bound non-hydrolysable… · the same entry in another collection · 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 P00725
- Elsewhere: RCSB PDB 1Q2E · PDBe 1Q2E · UniProt P00725
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