MolNFT v1 · #103352 · protein
Crystal structure of calcium-loaded S100B bound to SC1475
4PE4 · Protein S100-B: “Crystal structure of calcium-loaded S100B bound to SC1475”. X-ray diffraction, 2 ligands (REV, CA), 1 pocket (best druggability 0.28). MolNFT v1 #103352 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 4PE4
- Type
- protein
- Length
- 180 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein S100-B
- UniProt
- P02638
- Ligands
- REV, CA
- Pockets
- 1 · best druggability 0.28
Structure
x-ray diffraction · 1 distinct chain · 63% helix, 2% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| X, A | Protein S100-B | protein | 90 | 63% helix, 2% strand | P02638 |
Ligands and binding sites
- REV · 2,3-dimethoxy-5-[(1S)-1-phenylpropyl]benzene-1,4-diol · ligand · 2 copies · chains X, A
- CA · Calcium ion · metal · 4 copies · chains X, A
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 | 55 | 0.28 | 0.73 | 13 | empty |
Interfaces
1 interface between chains.
- X–A · 1490 Ų buried · 14 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
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 P02638
- Elsewhere: RCSB PDB 4PE4 · PDBe 4PE4 · UniProt P02638
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