MolNFT v1 · #137961 · protein
X-ray crystallographic structure of a beta-hairpin peptide mimic derived from abeta 16-36. rigaku data set. (ORN)KLV(MEA)FAE(ORN) aiiglmv.
5W4I · A-beta 17_36: orn-lys-leu-val-mea-phe-ala-glu-orn-ala-ile…: “X-ray crystallographic structure of a beta-hairpin peptide mimic derived from abeta 16-36. rigaku data set.…”. X-ray diffraction, 2 ligands (IOD, CL), 1 pocket (best…
- PDB
- 5W4I
- Type
- protein
- Length
- 48 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- A-beta 17_36: orn-lys-leu-val-mea-phe-ala-glu-orn-ala-ile- ile-gly-leu-met-val
- Ligands
- IOD, CL
- Pockets
- 1 · best druggability 0.32
Structure
x-ray diffraction · 1 distinct chain · 0% helix, 69% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | A-beta 17_36: orn-lys-leu-val-mea-phe-ala-glu-orn-ala-ile- ile-gly-leu-met-val | protein | 16 | 0% helix, 69% strand | — |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
1 pocket found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 50 | 0.32 | 0.77 | 12 | empty |
Interfaces
3 interfaces between chains.
- A–C · 252 Ų buried · 5 hydrogen bonds · protein-protein
- B–C · 240 Ų buried · 4 hydrogen bonds · protein-protein
- A–B · 223 Ų buried · 3 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 9 modified (nonstandard).
Compared structures
- 5W4I · X-ray crystallographic structure of a beta-hairpin peptide mimic derived from Abeta… · 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 5W4I · PDBe 5W4I
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