MolNFT v1 · #129838 · protein
Indole-2 carboxamides as selective secreted phospholipase A2 type X (SPLA2-X) inhibitors
5OWC · Group 10 secretory phospholipase A2: “Indole-2 carboxamides as selective secreted phospholipase A2 type X (SPLA2-X) inhibitors”. X-ray diffraction, 2 ligands (AYZ, CA), 3 pockets (best druggability 0.57). MolNFT v1 #129838 on…
- PDB
- 5OWC
- Type
- protein
- Length
- 244 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Group 10 secretory phospholipase A2
- EC
- 3.1.1.4
- UniProt
- O15496
- Ligands
- AYZ, CA
- Pockets
- 3 · best druggability 0.57
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 9% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Group 10 secretory phospholipase A2 (EC 3.1.1.4) | protein | 122 | 47% helix, 9% strand | O15496 |
Ligands and binding sites
- AYZ · 3-[3-[2-aminocarbonyl-6-(trifluoromethyloxy)indol-1-yl]phenyl]propanoic acid · ligand · 2 copies · chains A, B
- CA · Calcium ion · metal · 2 copies · chains A, B
- PEG · Di(hydroxyethyl)ether · additive · 6 copies · chains A, B
- DMS · Dimethyl sulfoxide · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 224 | 0.57 | 0.78 | 23 | AYZ |
| 2 | 195 | 0.56 | 0.79 | 25 | AYZ |
| 3 | 57 | 0.32 | 0.77 | 17 | DMS |
Interfaces
1 interface between chains.
- A–B · 306 Ų buried · 10 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 disulfide (disulfide).
Compared structures
- 5OWC · Indole-2 carboxamides as selective secreted phospholipase A2 type X (sPLA2-X) inhibitors · the same entry in another collection · chain A against A, TM-score 1.00
- O15496 · AlphaFold monomer V2.0 prediction for group 10 secretory phospholipase A2 (O15496) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 O15496
- Elsewhere: RCSB PDB 5OWC · PDBe 5OWC · UniProt O15496
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