MolNFT v1 · #180594 · protein
Crystal structure of human monoacylglycerol lipase in complex with compound 2D
7L4W · Monoglyceride lipase: “Crystal structure of human monoacylglycerol lipase in complex with compound 2D”. X-ray diffraction, 1 ligand (XOV), 6 pockets (best druggability 0.75). MolNFT v1 #180594 on GenesisL1: 3D structure, binding…
- PDB
- 7L4W
- Type
- protein
- Length
- 578 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Monoglyceride lipase
- UniProt
- A0A0C4DFN3
- Ligands
- XOV
- Pockets
- 6 · 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 | protein | 288 | 41% helix, 18% strand | A0A0C4DFN3 |
| B | Monoglyceride lipase | protein | 290 | 40% helix, 18% strand | A0A0C4DFN3 |
Ligands and binding sites
- XOV · (2S,4R)-2-{4-[(2-chloro-4-fluorophenoxy) methyl]piperidine-1-carbonyl}-7-oxa-5-azaspiro[3.4]octan-6-one · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 532 | 0.75 | 0.82 | 48 | XOV |
| 2 | 399 | 0.71 | 0.82 | 43 | XOV |
| 3 | 409 | 0.59 | 0.75 | 39 | empty |
| 4 | 91 | 0.44 | 0.80 | 26 | empty |
| 5 | 107 | 0.41 | 0.76 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 560 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 7L4W · Crystal structure of human monoacylglycerol lipase in complex with compound 2d · the same entry in another collection · 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 A0A0C4DFN3
- Elsewhere: RCSB PDB 7L4W · PDBe 7L4W · UniProt A0A0C4DFN3
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