MolNFT v1 · #164438 · protein
Structure of S192A-ester-hydrolase EH3 from the metagenome of marine sediments at milazzo harbor (sicily, italy) complexed with methyl (2S)-2-phenylpropanoate
6SXY · Esterase: “Structure of S192A-ester-hydrolase EH3 from the metagenome of marine sediments at milazzo harbor (sicily…”. X-ray diffraction, 1 ligand (LXH), 5 pockets (best druggability 0.82). MolNFT v1 #164438 on GenesisL1: 3D…
- PDB
- 6SXY
- Type
- protein
- Length
- 677 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Esterase
- UniProt
- A0A2K8JN75
- Ligands
- LXH
- Pockets
- 5 · best druggability 0.82
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Esterase | protein | 337 | 40% helix, 18% strand | A0A2K8JN75 |
| B | Esterase | protein | 340 | 40% helix, 18% strand | A0A2K8JN75 |
Ligands and binding sites
- LXH · methyl (2~{S})-2-phenylpropanoate · ligand · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 3 copies · chains A, B
- GOL · Glycerol · additive · 3 copies · chains A, B
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 | 677 | 0.82 | 0.86 | 57 | PEG, LXH |
| 2 | 632 | 0.80 | 0.85 | 56 | PEG, LXH, GOL |
| 3 | 369 | 0.57 | 0.75 | 49 | empty |
| 4 | 175 | 0.45 | 0.75 | 24 | empty |
| 5 | 120 | 0.42 | 0.76 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1055 Ų buried · 20 hydrogen bonds · protein-protein
Compared structures
- 6SXY · Structure of S192A-ester-hydrolase EH3 from the metagenome of marine sediments at milazzo… · 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 A0A2K8JN75
- Elsewhere: RCSB PDB 6SXY · PDBe 6SXY · UniProt A0A2K8JN75
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.