MolNFT v1 · #103311 · protein
Crystal structure of the N-terminal domain of human profilaggrin at 2.2 a resolution
4PCW: “Crystal structure of the N-terminal domain of human profilaggrin at 2.2 a resolution”. X-ray diffraction, 1 ligand (CA), 5 pockets (best druggability 0.83). MolNFT v1 #103311 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 4PCW
- Type
- protein
- Length
- 354 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Filaggrin
- UniProt
- P20930
- Ligands
- CA
- Pockets
- 5 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 59% helix, 4% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Filaggrin | protein | 87 | 56% helix, 5% strand | P20930 |
| B, D | Filaggrin | protein | 88 | 61% helix, 2% strand | P20930 |
| C | Filaggrin | protein | 91 | 59% helix, 4% strand | P20930 |
Ligands and binding sites
- CA · Calcium ion · metal · 8 copies · chains A, B, C, D
- 2PE · Nonaethylene glycol · additive · 2 copies · chains A, C, D, 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, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1073 | 0.83 | 0.84 | 67 | 2PE |
| 2 | 54 | 0.50 | 0.86 | 14 | empty |
| 3 | 102 | 0.42 | 0.78 | 19 | empty |
| 4 | 79 | 0.35 | 0.75 | 16 | empty |
| 5 | 71 | 0.32 | 0.75 | 13 | empty |
Interfaces
5 interfaces between chains.
- C–D · 1576 Ų buried · 8 hydrogen bonds · protein-protein
- A–B · 1432 Ų buried · 4 hydrogen bonds · protein-protein
- A–D · 469 Ų buried · 6 hydrogen bonds · protein-protein
- B–C · 468 Ų buried · 4 hydrogen bonds · protein-protein
- A–C · 181 Ų buried · 1 hydrogen bond · protein-protein
Compared structures
- 4PCW · Crystal Structure of the N-terminal Domain of Human Profilaggrin at 2.2 A Resolution · 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 P20930
- Elsewhere: RCSB PDB 4PCW · PDBe 4PCW · UniProt P20930
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