Research workbench
Crystal structure of fatty acid amide hydrolase with small molecule inhibitor
Analyse Crystal structure of fatty acid amide hydrolase with small molecule inhibitor in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3QJ9
- Type
- protein
- Length
- 1,093 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fatty-acid amide hydrolase 1
- EC
- 3.5.1.99
- UniProt
- P97612
- Ligands
- QJ9
- Pockets
- 11 · best druggability 0.88
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Fatty-acid amide hydrolase 1 (EC 3.5.1.99) | protein | 549 | 47% helix, 13% strand | P97612 |
| B | Fatty-acid amide hydrolase 1 (EC 3.5.1.99) | protein | 544 | 48% helix, 13% strand | P97612 |
Ligands and binding sites
- QJ9 · 1-{(3S)-1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]piperidin-3-yl}-3-ethyl-1,3-dihydro-2H-benzimidazol-2-one · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 21 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
- PGE · Triethylene glycol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 630 | 0.88 | 0.93 | 84 | EDO, QJ9 |
| 2 | 376 | 0.86 | 0.94 | 56 | QJ9 |
| 3 | 256 | 0.52 | 0.76 | 35 | empty |
| 4 | 212 | 0.49 | 0.76 | 26 | empty |
| 5 | 58 | 0.43 | 0.83 | 17 | EDO |
Interfaces
1 interface between chains.
- A–B · 1639 Ų buried · 12 hydrogen bonds · protein-protein
Compared structures
- 3QJ9 · Crystal structure of fatty acid amide hydrolase with small molecule inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- P97612 · AlphaFold monomer V2.0 prediction for fatty-acid amide hydrolase 1 (P97612) · a predicted model of the same protein · chain B 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 P97612
- Elsewhere: RCSB PDB 3QJ9 · PDBe 3QJ9 · UniProt P97612
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