MolNFT v1 · #187721 · protein
Scytalone dehydratase plus inhibitor 4
7STD: “Scytalone dehydratase plus inhibitor 4”. X-ray diffraction, 2 ligands (CRP, CA), 9 pockets (best druggability 0.84). MolNFT v1 #187721 on GenesisL1: 3D structure, binding sites and pockets in GL1X.
- PDB
- 7STD
- 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
- CRP, CA
- Pockets
- 9 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 30% helix, 46% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Scytalone dehydratase (EC 4.2.1.94) | protein | 164 | 30% helix, 46% strand | P56221 |
Ligands and binding sites
- CRP · ((1rs,3sr)-2,2-dichloro-N-[(R)-1-(4-chlorophenyl) ethyl]-1-ethyl-3-methylcyclopropanecarboxamide · ligand · 3 copies · chains A, B, C
- CA · Calcium ion · metal · 5 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 179 | 0.84 | 0.97 | 26 | CRP |
| 2 | 188 | 0.83 | 0.97 | 27 | CRP |
| 3 | 184 | 0.83 | 0.97 | 28 | CRP |
| 4 | 106 | 0.77 | 0.97 | 21 | empty |
| 5 | 100 | 0.34 | 0.73 | 19 | empty |
Interfaces
3 interfaces between chains.
- A–C · 1065 Ų buried · 16 hydrogen bonds · protein-protein
- B–C · 1063 Ų buried · 17 hydrogen bonds · protein-protein
- A–B · 1056 Ų buried · 14 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 P56221
- Elsewhere: RCSB PDB 7STD · PDBe 7STD · UniProt P56221
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