Research workbench
Solution structure of CA(2+)-loaded rat S100B (betabeta) NMR, 20 structures
Analyse Solution structure of CA(2+)-loaded rat S100B (betabeta) NMR, 20 structures in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 1QLK
- Type
- protein
- Length
- 184 residues
- Chains
- 2
- Method
- solution nmr
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- S-100 protein
- UniProt
- P04631
- Ligands
- CA
- Pockets
- 4 · best druggability 0.71
Structure
solution nmr · 1 distinct chain · 61% helix, 2% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | S-100 protein | protein | 92 | 61% helix, 2% strand | P04631 |
Ligands and binding sites
- CA · Calcium ion · metal · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 87 | 0.71 | 0.94 | 24 | empty |
| 2 | 241 | 0.66 | 0.83 | 43 | empty |
| 3 | 87 | 0.62 | 0.88 | 25 | empty |
| 4 | 106 | 0.46 | 0.79 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 1242 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 1QLK · Solution structure of CA(2+)-loaded rat S100B (betabeta) NMR, 20 structures · the same entry in another collection · chain A against A, TM-score 1.00
- P04631 · AlphaFold monomer V2.0 prediction for protein S100-B (P04631) · a predicted model of the same protein · chain A against A, TM-score 0.75
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 P04631
- Elsewhere: RCSB PDB 1QLK · PDBe 1QLK · UniProt P04631
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