MolNFT v1 · #184961 · protein
Cyclohex-1-ene-1-carboxyl-CoA dehydrogenase in a substrate-free state
7P98 · Short-chain acyl-CoA dehydrogenase: “Cyclohex-1-ene-1-carboxyl-CoA dehydrogenase in a substrate-free state”. X-ray diffraction, 1 ligand (FAD), 6 pockets (best druggability 0.74). MolNFT v1 #184961 on GenesisL1: 3D structure…
- PDB
- 7P98
- Type
- protein
- Length
- 757 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Short-chain acyl-CoA dehydrogenase
- UniProt
- Q39QF5
- Ligands
- FAD
- Pockets
- 6 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 60% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Short-chain acyl-CoA dehydrogenase | protein | 379 | 59% helix, 16% strand | Q39QF5 |
| B | Short-chain acyl-CoA dehydrogenase | protein | 378 | 61% helix, 16% strand | Q39QF5 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 2 copies · chains A, B
- GOL · Glycerol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 376 | 0.74 | 0.84 | 42 | FAD |
| 2 | 453 | 0.73 | 0.83 | 50 | FAD |
| 3 | 104 | 0.37 | 0.74 | 20 | empty |
| 4 | 66 | 0.30 | 0.74 | 15 | empty |
| 5 | 58 | 0.28 | 0.74 | 14 | empty |
Interfaces
1 interface between chains.
- A–B · 210 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 7P98 · Cyclohex-1-ene-1-carboxyl-CoA dehydrogenase in a substrate-free 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
- Every structure of UniProt Q39QF5
- Elsewhere: RCSB PDB 7P98 · PDBe 7P98 · UniProt Q39QF5
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