MolNFT v1 · #40401 · protein
Rat phosphatidylethanolamine-binding protein containing the S153E mutation in the complex with O-phosphorylethanolamine
2IQX · Phosphatidylethanolamine-binding protein 1: “Rat phosphatidylethanolamine-binding protein containing the S153E mutation in the complex with…”. X-ray diffraction, 1 ligand (OPE), 5 pockets (best druggability 0.67). MolNFT v1 #40401…
- PDB
- 2IQX
- Type
- protein
- Length
- 556 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Phosphatidylethanolamine-binding protein 1
- UniProt
- P31044
- Ligands
- OPE
- Pockets
- 5 · best druggability 0.67
Structure
x-ray diffraction · 2 distinct chains · 13% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Phosphatidylethanolamine-binding protein 1 | protein | 185 | 15% helix, 30% strand | P31044 |
| C | Phosphatidylethanolamine-binding protein 1 | protein | 186 | 12% helix, 30% strand | P31044 |
Ligands and binding sites
- OPE · Phosphoric acid mono-(2-amino-ethyl) ester · ligand · 3 copies · chains A, C, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 310 | 0.67 | 0.82 | 50 | OPE |
| 2 | 312 | 0.55 | 0.75 | 45 | empty |
| 3 | 70 | 0.45 | 0.82 | 19 | OPE |
| 4 | 154 | 0.45 | 0.75 | 20 | empty |
| 5 | 84 | 0.44 | 0.80 | 20 | OPE |
Interfaces
2 interfaces between chains.
- A–C · 507 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 249 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 2IQX · Rat Phosphatidylethanolamine-Binding Protein Containing the S153E Mutation in the Complex… · the same entry in another collection · chain A against A, TM-score 1.00
- P31044 · AlphaFold monomer V2.0 prediction for phosphatidylethanolamine- binding protein 1 (P31044) · 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 P31044
- Elsewhere: RCSB PDB 2IQX · PDBe 2IQX · UniProt P31044
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