MolNFT v1 · #68842 · protein
Crystal structure analysis of a BIPHENYL/OXAZOLE/CARBOXYPYRIDINE alpha-ketoheterocycle inhibitor bound to a humanized variant of fatty acid amide hydrolase
3K83 · Fatty-acid amide hydrolase 1: “Crystal structure analysis of a BIPHENYL/OXAZOLE/CARBOXYPYRIDINE alpha-ketoheterocycle inhibitor bound to a…”. X-ray diffraction, 3 ligands (F27, 1DO, CL), 12 pockets (best druggability 0.90). MolNFT…
- PDB
- 3K83
- 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.-
- UniProt
- P97612
- Ligands
- F27, 1DO, CL
- Pockets
- 12 · best druggability 0.90
Structure
x-ray diffraction · 2 distinct chains · 47% helix, 12% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Fatty-acid amide hydrolase 1 (EC 3.5.1.-) | protein | 546 | 46% helix, 12% strand | P97612 |
| B | Fatty-acid amide hydrolase 1 (EC 3.5.1.-) | protein | 545 | 47% helix, 12% strand | P97612 |
Ligands and binding sites
- F27 · 6-[2-(3-biphenyl-4-ylpropanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid · ligand · 2 copies · chains A, B
- 1DO · 1-dodecanol · ligand · chains B
- CL · Chloride ion · ion · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1062 | 0.90 | 0.91 | 116 | F27, CL |
| 2 | 311 | 0.77 | 0.88 | 37 | F27 |
| 3 | 51 | 0.48 | 0.86 | 18 | empty |
| 4 | 146 | 0.46 | 0.77 | 21 | empty |
| 5 | 161 | 0.45 | 0.76 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 1646 Ų buried · 15 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 3K83 · Crystal Structure Analysis of a Biphenyl/Oxazole/Carboxypyridine alpha-ketoheterocycle… · 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 3K83 · PDBe 3K83 · UniProt P97612
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