MolNFT v1 · #109582 · protein
Human soluble epoxide hydrolase in complex with a three substituted cyclopropane derivative
4X6X · Bifunctional epoxide hydrolase 2: “Human soluble epoxide hydrolase in complex with a three substituted cyclopropane derivative”. X-ray diffraction, 1 ligand (S74), 2 pockets (best druggability 0.84). MolNFT v1 #109582 on GenesisL1…
- PDB
- 4X6X
- Type
- protein
- Length
- 632 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Bifunctional epoxide hydrolase 2
- EC
- 3.3.2.10
- UniProt
- P34913
- Ligands
- S74
- Pockets
- 2 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 43% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Bifunctional epoxide hydrolase 2 (EC 3.3.2.10) | protein | 316 | 43% helix, 16% strand | P34913 |
Ligands and binding sites
- S74 · 3-{4-[(1-{[(1s,2R,3S)-2,3-diphenylcyclopropyl]carbamoyl}piperidin-4-yl)oxy]phenyl}propanoic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 735 | 0.84 | 0.87 | 65 | S74 |
| 2 | 788 | 0.84 | 0.87 | 58 | S74 |
Interfaces
1 interface between chains.
- A–B · 760 Ų buried · 14 hydrogen bonds · protein-protein
Compared structures
- 4X6X · Human soluble epoxide hydrolase in complex with a three substituted cyclopropane… · 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 4X6X · PDBe 4X6X · UniProt P34913
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