MolNFT v1 · #94695 · protein
Crystal structure of the protein frsa complexed with unknown ligand
4I4C · UPF0255 protein frsa: “Crystal structure of the protein frsa complexed with unknown ligand”. X-ray diffraction, 2 ligands (1PG, 6NA), 4 pockets (best druggability 0.78). MolNFT v1 #94695 on GenesisL1: 3D structure, binding sites and…
- PDB
- 4I4C
- Type
- protein
- Length
- 800 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- UPF0255 protein frsa
- UniProt
- D9IR22
- Ligands
- 1PG, 6NA
- Pockets
- 4 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 46% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | UPF0255 protein frsa | protein | 402 | 47% helix, 16% strand | D9IR22 |
| B | UPF0255 protein frsa | protein | 398 | 46% helix, 16% strand | D9IR22 |
Ligands and binding sites
- 1PG · 2-(2-{2-[2-(2-methoxy-ethoxy)-ethoxy]-ethoxy}-ethoxy)-ethanol · ligand · 2 copies · chains A, B
- 6NA · Hexanoic acid · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · chains 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 | 482 | 0.78 | 0.86 | 52 | 1PG, GOL, 6NA |
| 2 | 481 | 0.78 | 0.85 | 51 | 1PG, 6NA |
| 3 | 472 | 0.60 | 0.74 | 43 | empty |
| 4 | 55 | 0.36 | 0.79 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 118 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4I4C · Crystal structure of the protein frsA complexed with unknown ligand · 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 D9IR22
- Elsewhere: RCSB PDB 4I4C · PDBe 4I4C · UniProt D9IR22
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