MolNFT v1 · #102950 · protein
Crystal structure of wild type hypocrea jecorina CEL7A in a monoclinic crystal form
4P1H · Exoglucanase 1: “Crystal structure of wild type hypocrea jecorina CEL7A in a monoclinic crystal form”. X-ray diffraction, 3 ligands (BEN, NAG, SM), 2 pockets (best druggability 0.82). MolNFT v1 #102950 on GenesisL1: 3D structure…
- PDB
- 4P1H
- Type
- protein
- Length
- 432 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
- BEN, NAG, SM
- Pockets
- 2 · best druggability 0.82
Structure
x-ray diffraction · 1 distinct chain · 13% helix, 36% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Exoglucanase 1 (EC 3.2.1.91) | protein | 432 | 13% helix, 36% strand | P62694 |
Ligands and binding sites
- BEN · Benzamidine · ligand · chains A
- NAG · 2-acetamido-2-deoxy-beta-D-glucopyranose · sugar · 2 copies · chains A
- SM · Samarium (III) 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 | 781 | 0.82 | 0.85 | 83 | BEN |
| 2 | 55 | 0.66 | 0.95 | 23 | empty |
Modifications
Observed in the structure: 10 disulfide, 2 glycan, 1 modified (disulfide, N-glycosylation, cyclization).
Compared structures
- 4P1H · Crystal structure of wild type Hypocrea jecorina Cel7a in a monoclinic crystal form · 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 4P1H · PDBe 4P1H · UniProt P62694
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