MolNFT v1 · #143352 · protein
Structure of human monoacylglycerol lipase bound to a covalent inhibitor
6AX1 · Monoglyceride lipase: “Structure of human monoacylglycerol lipase bound to a covalent inhibitor”. X-ray diffraction, 1 ligand (C0S), 4 pockets (best druggability 0.75). MolNFT v1 #143352 on GenesisL1: 3D structure, binding sites and…
- PDB
- 6AX1
- Type
- protein
- Length
- 563 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Monoglyceride lipase
- EC
- 3.1.1.23
- UniProt
- Q99685
- Ligands
- C0S
- Pockets
- 4 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 18% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Monoglyceride lipase (EC 3.1.1.23) | protein | 280 | 42% helix, 18% strand | Q99685 |
| B | Monoglyceride lipase (EC 3.1.1.23) | protein | 283 | 40% helix, 18% strand | Q99685 |
Ligands and binding sites
- C0S · 1,1,1,3,3,3-hexafluoropropan-2-yl 3-(3-phenyl-1,2,4-oxadiazol-5-yl)azetidine-1-carboxylate · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 480 | 0.75 | 0.83 | 49 | C0S, GOL |
| 2 | 321 | 0.70 | 0.83 | 43 | C0S, GOL |
| 3 | 106 | 0.70 | 0.92 | 16 | empty |
| 4 | 56 | 0.26 | 0.73 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 983 Ų buried · 14 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 6AX1 · Structure of human monoacylglycerol lipase bound to a covalent inhibitor · the same entry in another collection · chain A against A, TM-score 1.00
- Q99685 · AlphaFold monomer V2.0 prediction for monoglyceride lipase (Q99685) · a predicted model of the same protein · chain B against A, TM-score 0.97
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 Q99685
- Elsewhere: RCSB PDB 6AX1 · PDBe 6AX1 · UniProt Q99685
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