MolNFT v1 · #184980 · protein
Structure of cyclohex-1-ene-1-carboxyl-CoA dehydrogenase complexed with cyclohex-1-ene-1-carboxyl-CoA
7P9X · Short-chain acyl-CoA dehydrogenase: “Structure of cyclohex-1-ene-1-carboxyl-CoA dehydrogenase complexed with cyclohex-1-ene-1-carboxyl-CoA”. X-ray diffraction, 2 ligands (FAD, 4KW), 15 pockets (best druggability 0.74). MolNFT v1…
- PDB
- 7P9X
- Type
- protein
- Length
- 1,511 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Short-chain acyl-CoA dehydrogenase
- UniProt
- Q39QF5
- Ligands
- FAD, 4KW
- Pockets
- 15 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 59% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C | Short-chain acyl-CoA dehydrogenase | protein | 378 | 59% helix, 16% strand | Q39QF5 |
| D | Short-chain acyl-CoA dehydrogenase | protein | 377 | 58% helix, 16% strand | Q39QF5 |
Ligands and binding sites
- FAD · Flavin-adenine dinucleotide · ligand · 4 copies · chains A, B, C, D
- 4KW · 1-monoenoyl-CoA · ligand · 4 copies · chains A, B, C, D
- GOL · Glycerol · additive · 7 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 406 | 0.74 | 0.84 | 53 | FAD, 4KW |
| 2 | 528 | 0.73 | 0.81 | 66 | FAD, 4KW |
| 3 | 420 | 0.73 | 0.83 | 48 | FAD, 4KW |
| 4 | 406 | 0.73 | 0.83 | 48 | FAD, 4KW |
| 5 | 372 | 0.66 | 0.80 | 34 | GOL |
Interfaces
2 interfaces between chains.
- A–B · 1410 Ų buried · 6 hydrogen bonds · protein-protein
- A–C · 213 Ų buried · 6 hydrogen bonds · protein-protein
Compared structures
- 7P9X · Structure of cyclohex-1-ene-1-carboxyl-CoA dehydrogenase complexed with… · 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 7P9X · PDBe 7P9X · UniProt Q39QF5
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