MolNFT v1 · #75423 · protein
Crystal structure of a noncovalently bound alpha-ketoheterocycle inhibitor (PHENHEXYL/OXADIAZOLE/PYRIDINE) to a humanized variant of fatty acid amide hydrolase
3PPM · Fatty-acid amide hydrolase 1: “Crystal structure of a noncovalently bound alpha-ketoheterocycle inhibitor (PHENHEXYL/OXADIAZOLE/PYRIDINE) to…”. X-ray diffraction, 4 ligands (JG1, 1DO, CL), 13 pockets (best druggability 0.90). MolNFT…
- PDB
- 3PPM
- Type
- protein
- Length
- 1,091 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
- JG1, 1DO, CL, F
- Pockets
- 13 · best druggability 0.90
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 | 546 | 47% helix, 13% strand | P97612 |
| B | Fatty-acid amide hydrolase 1 (EC 3.5.1.99) | protein | 545 | 48% helix, 13% strand | P97612 |
Ligands and binding sites
- JG1 · 7-phenyl-1-[5-(pyridin-2-yl)-1,3,4-oxadiazol-2-yl]heptan-1-one · ligand · 2 copies · chains A, B
- 1DO · 1-dodecanol · ligand · chains B
- CL · Chloride ion · ion · 3 copies · chains A, B
- F · Fluoride ion · ion · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1193 | 0.90 | 0.92 | 126 | JG1, CL |
| 2 | 325 | 0.78 | 0.88 | 38 | JG1 |
| 3 | 150 | 0.48 | 0.77 | 24 | empty |
| 4 | 127 | 0.47 | 0.78 | 22 | empty |
| 5 | 54 | 0.46 | 0.85 | 18 | CL |
Interfaces
1 interface between chains.
- A–B · 1689 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- 3PPM · Crystal Structure of a Noncovalently Bound alpha-Ketoheterocycle 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 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 3PPM · PDBe 3PPM · UniProt P97612
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