MolNFT v1 · #80597 · protein
Three dimensional structure of de novo designed cysteine esterase ECH19, northeast structural genomics consortium target OR49
3U1O · De novo design cysteine esterase ECH19: “Three dimensional structure of de novo designed cysteine esterase ECH19, northeast structural genomics…”. X-ray diffraction, 2 ligands (NA, SO4), 8 pockets (best druggability 0.77). MolNFT v1…
- PDB
- 3U1O
- Type
- protein
- Length
- 818 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- De novo design cysteine esterase ECH19
- Ligands
- NA, SO4
- Pockets
- 8 · best druggability 0.77
Structure
x-ray diffraction · 2 distinct chains · 49% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | De novo design cysteine esterase ECH19 | protein | 411 | 48% helix, 15% strand | — |
| B | De novo design cysteine esterase ECH19 | protein | 407 | 50% helix, 15% strand | — |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 862 | 0.77 | 0.80 | 79 | SO4 |
| 2 | 393 | 0.58 | 0.75 | 56 | SO4 |
| 3 | 218 | 0.56 | 0.78 | 31 | empty |
| 4 | 154 | 0.48 | 0.77 | 34 | NA |
| 5 | 133 | 0.43 | 0.76 | 26 | empty |
Interfaces
1 interface between chains.
- A–B · 668 Ų buried · 5 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 32 modified (engineered).
Compared structures
- 3U1O · THREE DIMENSIONAL STRUCTURE OF DE NOVO DESIGNED CYSTEINE ESTERASE ECH19, Northeast… · 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
- Elsewhere: RCSB PDB 3U1O · PDBe 3U1O
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