MolNFT v1 · #52480 · protein
Activation mechanism of bacterial thermoalkalophilic lipases
2W22 · Triacylglycerol lipase: “Activation mechanism of bacterial thermoalkalophilic lipases”. X-ray diffraction, 3 ligands (EGC, CA, ZN), 4 pockets (best druggability 0.71). MolNFT v1 #52480 on GenesisL1: 3D structure, binding sites and…
- PDB
- 2W22
- Type
- protein
- Length
- 388 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Triacylglycerol lipase
- EC
- 3.1.1.3
- UniProt
- Q59260
- Ligands
- EGC, CA, ZN
- Pockets
- 4 · best druggability 0.71
Structure
x-ray diffraction · 1 distinct chain · 40% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Triacylglycerol lipase (EC 3.1.1.3) | protein | 388 | 40% helix, 15% strand | Q59260 |
Ligands and binding sites
- EGC · 2-(2-{2-[2-(2-{2-[2-(2-{2-[4-(1,1,3,3-tetramethyl-butyl)-phenoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethanol · ligand · 2 copies · chains A
- CA · Calcium ion · metal · chains A
- ZN · Zinc ion · metal · chains A
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · 3 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 397 | 0.71 | 0.82 | 47 | EGC, MPD |
| 2 | 153 | 0.50 | 0.78 | 20 | empty |
| 3 | 93 | 0.42 | 0.79 | 17 | empty |
| 4 | 128 | 0.39 | 0.74 | 20 | empty |
Compared structures
- 2W22 · Activation Mechanism of Bacterial Thermoalkalophilic Lipases · 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 Q59260
- Elsewhere: RCSB PDB 2W22 · PDBe 2W22 · UniProt Q59260
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