MolNFT v1 · #90776 · protein
Crystal structure of E6A/L130D/A155H variant of de novo designed serine hydrolase, northeast structural genomics consortium (nesg) target OR186
4ETK: “Crystal structure of E6A/L130D/A155H variant of de novo designed serine hydrolase, northeast structural…”. X-ray diffraction, 1 ligand (NA), 5 pockets (best druggability 0.69). MolNFT v1 #90776 on GenesisL1: 3D structure, binding…
- PDB
- 4ETK
- Type
- protein
- Length
- 331 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- De novo designed serine hydrolase
- Ligands
- NA
- Pockets
- 5 · best druggability 0.69
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | De novo designed serine hydrolase | protein | 166 | 43% helix, 25% strand | — |
| B | De novo designed serine hydrolase | protein | 165 | 41% helix, 25% strand | — |
Ligands and binding sites
- NA · Sodium ion · metal · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 430 | 0.69 | 0.80 | 57 | NA |
| 2 | 512 | 0.68 | 0.79 | 47 | empty |
| 3 | 353 | 0.68 | 0.81 | 48 | empty |
| 4 | 54 | 0.30 | 0.76 | 18 | empty |
| 5 | 51 | 0.28 | 0.75 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 522 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 modified (engineered).
Compared structures
- 4ETK · Crystal Structure of E6A/L130D/A155H variant of de novo designed serine hydrolase… · 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 4ETK · PDBe 4ETK
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