MolNFT v1 · #7043 · protein
First structural evidence of the inhibition of phospholipase A2 by aristolochic acid: crystal structure of a complex formed between phospholipase A2 and aristolochic acid
1FV0: “First structural evidence of the inhibition of phospholipase A2 by aristolochic acid: crystal structure of a…”. X-ray diffraction, 2 ligands (9AR, SO4), 4 pockets (best druggability 0.75). MolNFT v1 #7043 on GenesisL1: 3D structure…
- PDB
- 1FV0
- Type
- protein
- Length
- 242 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phospholipase A2
- UniProt
- P59071
- Ligands
- 9AR, SO4
- Pockets
- 4 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 48% helix, 8% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Phospholipase A2 | protein | 121 | 48% helix, 8% strand | P59071 |
Ligands and binding sites
- 9AR · 9-hydroxy aristolochic acid · ligand · chains A, B
- SO4 · Sulfate ion · ion · 4 copies · chains A, B
- GOL · Glycerol · additive · 2 copies · chains A, B
- DIO · 1,4-diethylene dioxide · additive · 2 copies · chains B, A
- ACT · Acetate ion · additive · 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 | 225 | 0.75 | 0.89 | 31 | 9AR |
| 2 | 166 | 0.67 | 0.87 | 33 | empty |
| 3 | 198 | 0.59 | 0.81 | 31 | empty |
| 4 | 68 | 0.32 | 0.75 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 746 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 14 disulfide (disulfide).
Compared structures
- 1FV0 · First structural evidence of the inhibition of phospholipase A2 by aristolochic acid… · the same entry in another collection · chain A against A, TM-score 1.00
- P59071 · AlphaFold monomer V2.0 prediction for basic phospholipase A2 vrv-pl- viiia (P59071) · a predicted model of the same protein · chain A 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 P59071
- Elsewhere: RCSB PDB 1FV0 · PDBe 1FV0 · UniProt P59071
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