MolNFT v1 · #76417 · protein
Crystal structure of fatty acid amide hydrolase with small molecule inhibitor
3QK5 · Fatty-acid amide hydrolase 1: “Crystal structure of fatty acid amide hydrolase with small molecule inhibitor”. X-ray diffraction, 1 ligand (QK5), 14 pockets (best druggability 0.88). MolNFT v1 #76417 on GenesisL1: 3D structure…
- PDB
- 3QK5
- Type
- protein
- Length
- 1,095 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
- QK5
- Pockets
- 14 · 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 | 549 | 48% helix, 13% strand | P97612 |
| B | Fatty-acid amide hydrolase 1 (EC 3.5.1.99) | protein | 546 | 48% helix, 13% strand | P97612 |
Ligands and binding sites
- QK5 · (3-{(3R)-1-[4-(1-benzothiophen-2-yl)pyrimidin-2-yl]piperidin-3-yl}-2-methyl-1H-pyrrolo[2,3-b]pyridin-1-yl)acetonitrile · ligand · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 15 copies · chains A, B
- GOL · Glycerol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 640 | 0.88 | 0.93 | 87 | QK5 |
| 2 | 376 | 0.85 | 0.94 | 52 | QK5 |
| 3 | 220 | 0.51 | 0.76 | 25 | empty |
| 4 | 173 | 0.47 | 0.76 | 22 | empty |
| 5 | 59 | 0.46 | 0.84 | 17 | empty |
Interfaces
1 interface between chains.
- A–B · 1647 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 3QK5 · Crystal structure of fatty acid amide hydrolase with small molecule 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 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 3QK5 · PDBe 3QK5 · UniProt P97612
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