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Alpha-ketoheterocycle inhibitors of fatty acid amide hydrolase containing additional conformational contraints in the acyl side chain
Analyse Alpha-ketoheterocycle inhibitors of fatty acid amide hydrolase containing… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3OJ8
- Type
- protein
- Length
- 1,089 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
- OJ8, CL
- Pockets
- 9 · best druggability 0.89
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 13% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Fatty-acid amide hydrolase 1 (EC 3.5.1.99) | protein | 542 | 48% helix, 13% strand | P97612 |
| B | Fatty-acid amide hydrolase 1 (EC 3.5.1.99) | protein | 547 | 47% helix, 13% strand | P97612 |
Ligands and binding sites
- OJ8 · (S)-[(2S)-6-phenoxy-1,2,3,4-tetrahydronaphthalen-2-yl](5-pyridin-2-yl-1,3-oxazol-2-yl)methanol · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 674 | 0.89 | 0.93 | 97 | CL, OJ8 |
| 2 | 299 | 0.85 | 0.95 | 48 | OJ8 |
| 3 | 193 | 0.51 | 0.77 | 26 | empty |
| 4 | 126 | 0.44 | 0.77 | 21 | empty |
| 5 | 50 | 0.41 | 0.83 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1701 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 3OJ8 · Alpha-Ketoheterocycle Inhibitors of Fatty Acid Amide Hydrolase Containing Additional… · 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 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 P97612
- Elsewhere: RCSB PDB 3OJ8 · PDBe 3OJ8 · UniProt P97612
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