Research workbench
Crystal structure of fatty acid amide hydrolase with small molecule compound
Analyse Crystal structure of fatty acid amide hydrolase with small molecule compound in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3QKV
- Type
- protein
- Length
- 1,092 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
- QKV
- Pockets
- 12 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 14% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Fatty-acid amide hydrolase 1 (EC 3.5.1.99) | protein | 549 | 45% helix, 13% strand | P97612 |
| B | Fatty-acid amide hydrolase 1 (EC 3.5.1.99) | protein | 543 | 45% helix, 14% strand | P97612 |
Ligands and binding sites
- QKV · (6-bromo-1'H,4H-spiro[1,3-benzodioxine-2,4'-piperidin]-1'-yl)methanol · ligand · 2 copies · chains B, A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1165 | 0.86 | 0.87 | 111 | empty |
| 2 | 334 | 0.78 | 0.88 | 40 | QKV |
| 3 | 301 | 0.78 | 0.89 | 37 | QKV |
| 4 | 231 | 0.51 | 0.75 | 30 | empty |
| 5 | 155 | 0.44 | 0.75 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 1729 Ų buried · 15 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 3QKV · Crystal structure of fatty acid amide hydrolase with small molecule compound · 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 B 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 3QKV · PDBe 3QKV · UniProt P97612
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