MolNFT v1 · #150374 · protein
Cellobiohydrolase I (CEL7A) from trichoderma reesei with S- dihydroxypropranolol in the active site
6GRN · Exoglucanase 1: “Cellobiohydrolase I (CEL7A) from trichoderma reesei with S- dihydroxypropranolol in the active site”. X-ray diffraction, 3 ligands (F9B, NAG, CO), 2 pockets (best druggability 0.82). MolNFT v1 #150374 on GenesisL1…
- PDB
- 6GRN
- 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
- F9B, NAG, CO
- Pockets
- 2 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 13% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Exoglucanase 1 (EC 3.2.1.91) | protein | 434 | 13% helix, 37% strand | P62694 |
Ligands and binding sites
- F9B · 2-[[(2~{S})-3-naphthalen-1-yloxy-2-oxidanyl-propyl]amino]propane-1,3-diol · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains A
- CO · Cobalt (II) ion · metal · 2 copies · 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 | 915 | 0.82 | 0.84 | 91 | F9B |
| 2 | 52 | 0.69 | 0.98 | 26 | empty |
Modifications
Observed in the structure: 10 disulfide, 1 glycan, 1 modified (disulfide, N-glycosylation, cyclization).
Compared structures
- 6GRN · CELLOBIOHYDROLASE I (CEL7A) FROM Trichoderma reesei with S-dihydroxypropranolol in the… · 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 6GRN · PDBe 6GRN · UniProt P62694
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