MolNFT v1 · #70421 · protein
X-ray structure of bovine SC0067,CA(2+)-S100B
3LK0 · Protein S100-B: “X-ray structure of bovine SC0067,CA(2+)-S100B”. X-ray diffraction, 2 ligands (Z80, CA), 4 pockets (best druggability 0.39). MolNFT v1 #70421 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3LK0
- Type
- protein
- Length
- 357 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein S100-B
- UniProt
- P02638
- Ligands
- Z80, CA
- Pockets
- 4 · best druggability 0.39
Structure
x-ray diffraction · 2 distinct chains · 64% helix, 3% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Protein S100-B | protein | 89 | 64% helix, 4% strand | P02638 |
| D | Protein S100-B | protein | 90 | 64% helix, 2% strand | P02638 |
Ligands and binding sites
- Z80 · 3-(2-chloro-10H-phenothiazin-10-yl)-N,N-dimethylpropan-1-amine · ligand · 2 copies · chains A, B, D
- CA · Calcium ion · metal · 8 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 73 | 0.39 | 0.78 | 12 | empty |
| 2 | 88 | 0.39 | 0.76 | 14 | empty |
| 3 | 72 | 0.35 | 0.77 | 14 | empty |
| 4 | 58 | 0.33 | 0.77 | 10 | empty |
Interfaces
2 interfaces between chains.
- A–B · 1533 Ų buried · 22 hydrogen bonds · protein-protein
- A–C · 339 Ų buried · 5 hydrogen bonds · protein-protein
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 3LK0 · PDBe 3LK0 · UniProt P02638
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