MolNFT v1 · #95955 · protein
Crystal structure of a covalently bound alpha-ketoheterocycle inhibitor (PHENHEXYL/OXADIAZOLE/PYRIDINE) to a humanized variant of fatty acid amide hydrolase
4J5P · Fatty-acid amide hydrolase 1: “Crystal structure of a covalently bound alpha-ketoheterocycle inhibitor (PHENHEXYL/OXADIAZOLE/PYRIDINE) to a…”. X-ray diffraction, 2 ligands (BR1, CL), 11 pockets (best druggability 0.88). MolNFT v1…
- PDB
- 4J5P
- 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
- BR1, CL
- 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 | 544 | 48% 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
- BR1 · (1S)-1-{5-[5-(bromomethyl)pyridin-2-yl]-1,3-oxazol-2-yl}-7-phenylheptan-1-ol · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 5 copies · chains A, B
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 | 1094 | 0.88 | 0.89 | 106 | BR1, CL |
| 2 | 292 | 0.78 | 0.89 | 38 | BR1 |
| 3 | 297 | 0.76 | 0.87 | 37 | BR1 |
| 4 | 55 | 0.47 | 0.85 | 18 | empty |
| 5 | 158 | 0.46 | 0.76 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 1633 Ų buried · 13 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 covalent (covalent ligand).
Compared structures
- 4J5P · Crystal Structure of a Covalently 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 4J5P · PDBe 4J5P · UniProt P97612
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