MolNFT v1 · #157627 · protein
Crystal structure of an epoxide hydrolase from trichoderma reesei in complex with inhibitor 2
6N5G · Epoxide hydrolase treh: “Crystal structure of an epoxide hydrolase from trichoderma reesei in complex with inhibitor 2”. X-ray diffraction, 1 ligand (KDS), 3 pockets (best druggability 0.72). MolNFT v1 #157627 on GenesisL1: 3D…
- PDB
- 6N5G
- Type
- protein
- Length
- 336 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Epoxide hydrolase treh
- Ligands
- KDS
- Pockets
- 3 · best druggability 0.72
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Epoxide hydrolase treh | protein | 336 | 38% helix, 19% strand | — |
Ligands and binding sites
- KDS · 4-[(quinolin-3-yl)methyl]-N-[4-(trifluoromethoxy) phenyl]piperidine-1-carboxamide · ligand · chains A
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 | 349 | 0.72 | 0.84 | 31 | KDS |
| 2 | 146 | 0.58 | 0.83 | 24 | KDS |
| 3 | 61 | 0.46 | 0.84 | 21 | empty |
Compared structures
- 6N5G · Crystal structure of an epoxide hydrolase from Trichoderma reesei in complex with… · 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
- Elsewhere: RCSB PDB 6N5G · PDBe 6N5G
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