MolNFT v1 · #52358 · protein
Crystal structure of fatty acid amide hydrolase conjugated with the drug-like inhibitor pf-750
2VYA · Fatty-acid amide hydrolase 1: “Crystal structure of fatty acid amide hydrolase conjugated with the drug-like inhibitor pf-750”. X-ray diffraction, 3 ligands (PF7, UNX, CL), 8 pockets (best druggability 0.87). MolNFT v1 #52358 on…
- PDB
- 2VYA
- 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
- PF7, UNX, CL
- Pockets
- 8 · best druggability 0.87
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 3.5.1.4) | protein | 543 | 48% helix, 13% strand | P97612 |
| B | Fatty-acid amide hydrolase 1 (EC 3.5.1.4) | protein | 541 | 48% helix, 13% strand | P97612 |
Ligands and binding sites
- PF7 · 4-(quinolin-3-ylmethyl)piperidine-1-carboxylic acid · ligand · 2 copies · chains A, B
- UNX · Unknown atom or ion · ion · 4 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
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1200 | 0.87 | 0.88 | 107 | UNX, CL |
| 2 | 336 | 0.79 | 0.89 | 42 | PF7 |
| 3 | 331 | 0.79 | 0.89 | 42 | UNX, PF7 |
| 4 | 188 | 0.49 | 0.76 | 27 | empty |
| 5 | 193 | 0.48 | 0.76 | 25 | empty |
Interfaces
1 interface between chains.
- A–B · 1674 Ų buried · 11 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 2VYA · Crystal Structure of fatty acid amide hydrolase conjugated with the drug-like 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 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 2VYA · PDBe 2VYA · UniProt P97612
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