MolNFT v1 · #57941 · protein
Human soluble epoxide hydrolase in complex with a synthetic inhibitor
3ANT · Epoxide hydrolase 2: “Human soluble epoxide hydrolase in complex with a synthetic inhibitor”. X-ray diffraction, 1 ligand (S82), 3 pockets (best druggability 0.85). MolNFT v1 #57941 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3ANT
- Type
- protein
- Length
- 628 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Epoxide hydrolase 2
- EC
- 3.3.2.10
- UniProt
- P34913
- Ligands
- S82
- Pockets
- 3 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Epoxide hydrolase 2 (EC 3.3.2.10) | protein | 314 | 40% helix, 16% strand | P34913 |
Ligands and binding sites
- S82 · 4-[3-(1-methylethyl)-1,2,4-oxadiazol-5-yl]-N-[(1S,2R)-2-phenylcyclopropyl]piperidine-1-carboxamide · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 732 | 0.85 | 0.88 | 55 | S82 |
| 2 | 710 | 0.84 | 0.87 | 57 | S82 |
| 3 | 50 | 0.31 | 0.76 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 767 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 3ANT · Human soluble epoxide hydrolase in complex with a synthetic inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- P34913 · AlphaFold monomer V2.0 prediction for bifunctional epoxide hydrolase 2 (P34913) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 3ANT · PDBe 3ANT · UniProt P34913
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