MolNFT v1 · #79089 · protein
Dreiklang - equilibrium state
3ST2: “Dreiklang - equilibrium state”. X-ray diffraction, 2 ligands (CR2, PO4), 7 pockets (best druggability 0.71). MolNFT v1 #79089 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 3ST2
- Type
- protein
- Length
- 694 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Dreiklang
- Ligands
- CR2, PO4
- Pockets
- 7 · best druggability 0.71
Structure
x-ray diffraction · 3 distinct chains · 11% helix, 51% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Dreiklang | protein | 236 | 11% helix, 50% strand | — |
| B | Dreiklang | protein | 225 | 11% helix, 52% strand | — |
| C | Dreiklang | protein | 233 | 11% helix, 51% strand | — |
Ligands and binding sites
- CR2 · {(4Z)-2-(aminomethyl)-4-[(4-hydroxyphenyl)methylidene]-5-oxo-4,5-dihydro-1H-imidazol-1-yl}acetic acid · ligand · 3 copies · chains A, B, C
- PO4 · Phosphate ion · ion · 14 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 635 | 0.71 | 0.79 | 72 | PO4 |
| 2 | 467 | 0.62 | 0.76 | 44 | PO4 |
| 3 | 236 | 0.53 | 0.77 | 31 | PO4 |
| 4 | 69 | 0.49 | 0.84 | 19 | empty |
| 5 | 128 | 0.42 | 0.75 | 28 | empty |
Interfaces
3 interfaces between chains.
- B–C · 846 Ų buried · 12 hydrogen bonds · protein-protein
- A–B · 643 Ų buried · 7 hydrogen bonds · protein-protein
- A–C · 225 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 6 cofactor (chromophore).
Compared structures
- 3ST2 · Dreiklang - equilibrium state · 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 3ST2 · PDBe 3ST2
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