MolNFT v1 · #172594 · protein
Soluble epoxide hydrolase in complex with TK90
7A7G · Bifunctional epoxide hydrolase 2: “Soluble epoxide hydrolase in complex with TK90”. X-ray diffraction, 1 ligand (TK9), 2 pockets (best druggability 0.83). MolNFT v1 #172594 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 7A7G
- Type
- protein
- Length
- 635 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, 3.1.3.76
- UniProt
- P34913
- Ligands
- TK9
- Pockets
- 2 · best druggability 0.83
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Bifunctional epoxide hydrolase 2 (EC 3.3.2.10, 3.1.3.76) | protein | 317 | 41% helix, 16% strand | P34913 |
| B | Bifunctional epoxide hydrolase 2 (EC 3.3.2.10, 3.1.3.76) | protein | 318 | 42% helix, 16% strand | P34913 |
Ligands and binding sites
- TK9 · (2~{R})-2-[[4-[[4-methoxy-2-(trifluoromethyl) phenyl]methylcarbamoyl]phenyl]methyl]butanoic 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 | 600 | 0.83 | 0.87 | 56 | TK9 |
| 2 | 628 | 0.82 | 0.87 | 59 | TK9 |
Interfaces
1 interface between chains.
- A–B · 763 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 7A7G · Soluble epoxide hydrolase in complex with TK90 · 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 7A7G · PDBe 7A7G · UniProt P34913
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