MolNFT v1 · #6698 · protein
Structure of beta-secretase complexed with inhibitor
1FKN · Memapsin 2: “Structure of beta-secretase complexed with inhibitor”. X-ray diffraction, 2 pockets (best druggability 0.55). MolNFT v1 #6698 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 1FKN
- Type
- protein
- Length
- 794 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Memapsin 2; Inhibitor
- EC
- 3.4.23.46
- UniProt
- P56817
- Pockets
- 2 · best druggability 0.55
Structure
x-ray diffraction · 3 distinct chains · 16% helix, 40% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Memapsin 2 (EC 3.4.23.46) | protein | 391 | 16% helix, 40% strand | P56817 |
| B | Memapsin 2 (EC 3.4.23.46) | protein | 389 | 16% helix, 40% strand | P56817 |
| C, D | Inhibitor | protein | 7 | 0% helix, 29% strand | — |
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 86 | 0.55 | 0.86 | 24 | empty |
| 2 | 80 | 0.52 | 0.85 | 26 | empty |
Interfaces
3 interfaces between chains.
- B–D · 826 Ų buried · 17 hydrogen bonds · protein-protein
- A–C · 769 Ų buried · 21 hydrogen bonds · protein-protein
- A–B · 398 Ų buried · 7 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 disulfide, 2 modified (disulfide, nonstandard).
Compared structures
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 P56817
- Elsewhere: RCSB PDB 1FKN · PDBe 1FKN · UniProt P56817
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