MolNFT v1 · #103363 · protein
Crystal structure of a computationally designed retro-aldolase, RA110.4 (cys free)
4PEJ: “Crystal structure of a computationally designed retro-aldolase, RA110.4 (cys free)”. X-ray diffraction, 3 pockets (best druggability 0.73). MolNFT v1 #103363 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4PEJ
- Type
- protein
- Length
- 245 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Retro-aldolase
- Pockets
- 3 · best druggability 0.73
Structure
x-ray diffraction · 2 distinct chains · 30% helix, 38% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Retro-aldolase | protein | 120 | 31% helix, 36% strand | — |
| B | Retro-aldolase | protein | 125 | 30% helix, 41% strand | — |
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 | 275 | 0.73 | 0.86 | 34 | empty |
| 2 | 191 | 0.70 | 0.87 | 27 | empty |
| 3 | 75 | 0.36 | 0.77 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 1143 Ų buried · 23 hydrogen bonds · protein-protein
Compared structures
- 4PEJ · Crystal structure of a computationally designed retro-aldolase, RA110.4 (Cys free) · 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
- Elsewhere: RCSB PDB 4PEJ · PDBe 4PEJ
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