Research workbench
Crystal structure analysis of a PHENHEXYL/OXAZOLE/CARBOXYPYRIDINE alpha-ketoheterocycle inhibitor bound to a humanized variant of fatty acid amide hydrolase'
Analyse Crystal structure analysis of a PHENHEXYL/OXAZOLE/CARBOXYPYRIDINE… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3K7F
- Type
- protein
- Length
- 1,088 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
- F2C, NA, CL
- Pockets
- 7 · 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.-) | protein | 543 | 46% helix, 13% strand | P97612 |
| B | Fatty-acid amide hydrolase 1 (EC 3.5.1.-) | protein | 545 | 48% helix, 13% strand | P97612 |
Ligands and binding sites
- F2C · 6-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]pyridine-2-carboxylic acid · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · 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
7 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 996 | 0.90 | 0.91 | 121 | F2C, CL, NA |
| 2 | 338 | 0.78 | 0.88 | 39 | F2C |
| 3 | 180 | 0.49 | 0.77 | 25 | empty |
| 4 | 142 | 0.46 | 0.77 | 27 | empty |
| 5 | 51 | 0.28 | 0.74 | 10 | empty |
Interfaces
1 interface between chains.
- A–B · 1661 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 3K7F · Crystal Structure Analysis of a Phenhexyl/Oxazole/Carboxypyridine alpha-Ketoheterocycle… · the same entry in another collection · chain B against B, 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 3K7F · PDBe 3K7F · UniProt P97612
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