MolNFT v1 · #38760 · protein
Crystal structure of the bothropstoxin-I complexed with polyethylene glycol
2H8I · Phospholipase A2 homolog 1: “Crystal structure of the bothropstoxin-I complexed with polyethylene glycol”. X-ray diffraction, 1 pocket (best druggability 0.80). MolNFT v1 #38760 on GenesisL1: 3D structure, binding sites and pockets…
- PDB
- 2H8I
- Type
- protein
- Length
- 242 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phospholipase A2 homolog 1
- UniProt
- Q90249
- Pockets
- 1 · best druggability 0.80
Structure
x-ray diffraction · 1 distinct chain · 45% helix, 11% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Phospholipase A2 homolog 1 | protein | 121 | 45% helix, 11% strand | Q90249 |
Ligands and binding sites
- PEG · Di(hydroxyethyl)ether · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 776 | 0.80 | 0.83 | 70 | PEG |
Interfaces
1 interface between chains.
- A–B · 921 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 14 disulfide (disulfide).
Compared structures
- 2H8I · Crystal Structure of the Bothropstoxin-I complexed with polyethylene glycol · the same entry in another collection · chain A against A, TM-score 1.00
- Q90249 · AlphaFold monomer V2.0 prediction for basic phospholipase A2 homolog bothropstoxin-I… · a predicted model of the same protein · chain A against A, TM-score 0.95
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 Q90249
- Elsewhere: RCSB PDB 2H8I · PDBe 2H8I · UniProt Q90249
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