MolNFT v1 · #113522 · protein
Ligand complex structure of soluble epoxide hydrolase
5AI0 · Bifunctional epoxide hydrolase 2: “Ligand complex structure of soluble epoxide hydrolase”. X-ray diffraction, 2 ligands (JF6, SO4), 5 pockets (best druggability 0.79). MolNFT v1 #113522 on GenesisL1: 3D structure, binding sites and…
- PDB
- 5AI0
- Type
- protein
- Length
- 546 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bifunctional epoxide hydrolase 2
- UniProt
- P34913
- Ligands
- JF6, SO4
- Pockets
- 5 · best druggability 0.79
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bifunctional epoxide hydrolase 2 | protein | 546 | 47% helix, 14% strand | P34913 |
Ligands and binding sites
- JF6 · 4-phenyl-1,2,5-oxadiazol-3-amine · ligand · chains A
- SO4 · Sulfate ion · ion · 2 copies · chains A
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A
- DMS · Dimethyl sulfoxide · additive · 2 copies · 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, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 448 | 0.79 | 0.87 | 34 | DMS, JF6 |
| 2 | 228 | 0.75 | 0.89 | 30 | empty |
| 3 | 212 | 0.63 | 0.83 | 32 | empty |
| 4 | 452 | 0.58 | 0.74 | 40 | PEG |
| 5 | 54 | 0.30 | 0.75 | 15 | empty |
Compared structures
- 5AI0 · Ligand complex structure of soluble epoxide 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
- Every structure of UniProt P34913
- Elsewhere: RCSB PDB 5AI0 · PDBe 5AI0 · UniProt P34913
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