MolNFT v1 · #52770 · protein
3D-crystal structure of humanized-rat fatty acid amide hydrolase (faah) conjugated with the drug-like urea inhibitor pf-3845
2WAP · Fatty-acid amide hydrolase 1: “3D-crystal structure of humanized-rat fatty acid amide hydrolase (faah) conjugated with the drug-like urea…”. X-ray diffraction, 3 ligands (PIX, NA, CL), 12 pockets (best druggability 0.87). MolNFT v1…
- PDB
- 2WAP
- Type
- protein
- Length
- 1,084 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Fatty-acid amide hydrolase 1
- EC
- 3.5.1.4
- UniProt
- P97612
- Ligands
- PIX, NA, CL
- Pockets
- 12 · best druggability 0.87
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 3.5.1.4) | protein | 541 | 48% helix, 14% strand | P97612 |
| B | Fatty-acid amide hydrolase 1 (EC 3.5.1.4) | protein | 543 | 46% helix, 13% strand | P97612 |
Ligands and binding sites
- PIX · 4-(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzyl)piperidine-1-carboxylic acid · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · 3 copies · chains A, 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, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1175 | 0.87 | 0.88 | 106 | CL |
| 2 | 280 | 0.79 | 0.90 | 45 | PIX |
| 3 | 302 | 0.79 | 0.90 | 43 | PIX |
| 4 | 146 | 0.47 | 0.77 | 22 | empty |
| 5 | 166 | 0.46 | 0.76 | 24 | empty |
Interfaces
1 interface between chains.
- A–B · 1637 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 2WAP · 3D-crystal structure of humanized-rat fatty acid amide hydrolase (FAAH) conjugated with… · 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 2WAP · PDBe 2WAP · UniProt P97612
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