MolNFT v1 · #108110 · protein
Hypocrea jecorina CEL7A E212Q mutant in complex with P-nitrophenyl cellobioside
4UWT · Cellobiohydrolase CEL7A: “Hypocrea jecorina CEL7A E212Q mutant in complex with P-nitrophenyl cellobioside”. X-ray diffraction, 4 ligands (NPO, BGC, NAG), 1 pocket (best druggability 0.82). MolNFT v1 #108110 on GenesisL1: 3D…
- PDB
- 4UWT
- Type
- protein
- Length
- 434 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Cellobiohydrolase CEL7A
- EC
- 3.2.1.176
- UniProt
- P62694
- Ligands
- NPO, BGC, NAG, CO
- Pockets
- 1 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 13% helix, 37% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Cellobiohydrolase CEL7A (EC 3.2.1.176) | protein | 434 | 13% helix, 37% strand | P62694 |
Ligands and binding sites
- NPO · P-nitrophenol · ligand · 2 copies · chains A
- BGC · beta-D-glucopyranose · sugar · 4 copies · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · chains A
- CO · Cobalt (II) ion · metal · 2 copies · chains A
- GOL · Glycerol · additive · 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
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 857 | 0.82 | 0.85 | 87 | BGC, NPO, PEG |
Modifications
Observed in the structure: 10 disulfide, 1 glycan, 1 modified (disulfide, N-glycosylation, cyclization).
Compared structures
- 4UWT · Hypocrea jecorina Cel7A E212Q mutant in complex with p-nitrophenyl cellobioside · 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 4UWT · PDBe 4UWT · UniProt P62694
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