MolNFT v1 · #106600 · protein
High resolution structures of scytalone dehydratase-inhibitor complexes crystallized at physiological pH
4STD: “High resolution structures of scytalone dehydratase-inhibitor complexes crystallized at physiological pH”. X-ray diffraction, 1 ligand (BFS), 8 pockets (best druggability 0.85). MolNFT v1 #106600 on GenesisL1: 3D structure, binding…
- PDB
- 4STD
- Type
- protein
- Length
- 492 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Scytalone dehydratase
- EC
- 4.2.1.94
- UniProt
- P56221
- Ligands
- BFS
- Pockets
- 8 · best druggability 0.85
Structure
x-ray diffraction · 1 distinct chain · 24% helix, 46% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Scytalone dehydratase (EC 4.2.1.94) | protein | 164 | 24% helix, 46% strand | P56221 |
Ligands and binding sites
- BFS · N-[1-(4-bromophenyl)ethyl]-5-fluoro salicylamide · ligand · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 207 | 0.85 | 0.98 | 29 | empty |
| 2 | 177 | 0.84 | 0.98 | 26 | BFS |
| 3 | 173 | 0.83 | 0.98 | 25 | BFS |
| 4 | 178 | 0.83 | 0.97 | 25 | BFS |
| 5 | 100 | 0.35 | 0.74 | 21 | empty |
Interfaces
3 interfaces between chains.
- B–C · 1087 Ų buried · 16 hydrogen bonds · protein-protein
- A–B · 1080 Ų buried · 14 hydrogen bonds · protein-protein
- A–C · 1072 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 4STD · High resolution structures of scytalone dehydratase-inhibitor complexes crystallized at… · the same entry in another collection · chain C against C, TM-score 1.00
- P56221 · AlphaFold monomer V2.0 prediction for scytalone dehydratase (P56221) · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P56221
- Elsewhere: RCSB PDB 4STD · PDBe 4STD · UniProt P56221
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