MolNFT v1 · #105328 · protein
Crystal structure of (S)-3-hydroxybutylryl-CoA dehydrogenase form the N-butanol sysnthesizing bacterium, clostridium butyricum.
4R1N · 3-hydroxybutyryl-CoA dehydrogenase: “Crystal structure of (S)-3-hydroxybutylryl-CoA dehydrogenase form the N-butanol sysnthesizing bacterium…”. X-ray diffraction, 12 pockets (best druggability 0.74). MolNFT v1 #105328 on GenesisL1…
- PDB
- 4R1N
- Type
- protein
- Length
- 1,128 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-hydroxybutyryl-CoA dehydrogenase
- EC
- 1.1.1.157
- UniProt
- C4IEM5
- Pockets
- 12 · best druggability 0.74
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | 3-hydroxybutyryl-CoA dehydrogenase (EC 1.1.1.157) | protein | 282 | 51% helix, 15% strand | C4IEM5 |
Pockets
12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 54 | 0.74 | 1.00 | 18 | empty |
| 2 | 50 | 0.72 | 0.99 | 18 | empty |
| 3 | 432 | 0.68 | 0.79 | 47 | empty |
| 4 | 460 | 0.67 | 0.78 | 52 | empty |
| 5 | 374 | 0.64 | 0.78 | 45 | empty |
Interfaces
4 interfaces between chains.
- C–D · 1875 Ų buried · 21 hydrogen bonds · protein-protein
- A–B · 1872 Ų buried · 21 hydrogen bonds · protein-protein
- B–C · 56 Ų buried · 2 hydrogen bonds · protein-protein
- A–C · 23 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4R1N · Crystal structure of (S)-3-hydroxybutylryl-CoA dehydrogenase form the n-butanol… · 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 C4IEM5
- Elsewhere: RCSB PDB 4R1N · PDBe 4R1N · UniProt C4IEM5
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