MolNFT v1 · #115920 · protein
Structure of a CE1 ferulic acid esterase, AMCE1/FAE1A, from anaeromyces mucronatus in complex with ferulic acid
5CXX: “Structure of a CE1 ferulic acid esterase, AMCE1/FAE1A, from anaeromyces mucronatus in complex with ferulic…”. X-ray diffraction, 2 ligands (FER, SO4), 9 pockets (best druggability 0.74). MolNFT v1 #115920 on GenesisL1: 3D structure…
- PDB
- 5CXX
- Type
- protein
- Length
- 818 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Ferulic acid esterase, AMCE1/FAE1A
- EC
- 3.1.1.73
- UniProt
- F2YCB6
- Ligands
- FER, SO4
- Pockets
- 9 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 32% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C | Ferulic acid esterase, AMCE1/FAE1A (EC 3.1.1.73) | protein | 272 | 32% helix, 21% strand | F2YCB6 |
| B | Ferulic acid esterase, AMCE1/FAE1A (EC 3.1.1.73) | protein | 274 | 31% helix, 21% strand | F2YCB6 |
Ligands and binding sites
- FER · 3-(4-hydroxy-3-methoxyphenyl)-2-propenoic acid · ligand · 3 copies · chains A, B, C
- SO4 · Sulfate ion · ion · 3 copies · chains A, B, C
- GOL · Glycerol · additive · 11 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 735 | 0.74 | 0.79 | 67 | GOL |
| 2 | 56 | 0.67 | 0.95 | 19 | FER |
| 3 | 304 | 0.63 | 0.80 | 35 | empty |
| 4 | 51 | 0.54 | 0.89 | 16 | empty |
| 5 | 52 | 0.52 | 0.88 | 17 | empty |
Interfaces
2 interfaces between chains.
- A–B · 658 Ų buried · 4 hydrogen bonds · protein-protein
- B–C · 564 Ų buried · 7 hydrogen bonds · protein-protein
Compared structures
- 5CXX · Structure of a CE1 ferulic acid esterase, AmCE1/Fae1A, from Anaeromyces mucronatus in… · 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 F2YCB6
- Elsewhere: RCSB PDB 5CXX · PDBe 5CXX · UniProt F2YCB6
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