Research workbench
Three dimensional structure of de novo designed cysteine esterase ECH19, northeast structural genomics consortium target OR49
Analyse Three dimensional structure of de novo designed cysteine esterase ECH19… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- 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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