MolNFT v1 · #46647 · protein
Crystal structure of 4-hydroxybutyrate coenzyme a transferase (atoa) in complex with CoA from shewanella oneidensis, northeast structural genomics target SOR119.
2OAS: “Crystal structure of 4-hydroxybutyrate coenzyme a transferase (atoa) in complex with CoA from shewanella…”. X-ray diffraction, 1 ligand (COA), 3 pockets (best druggability 0.77). MolNFT v1 #46647 on GenesisL1: 3D structure, binding…
- PDB
- 2OAS
- Type
- protein
- Length
- 854 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 4-hydroxybutyrate coenzyme a transferase
- UniProt
- Q8EG98
- Ligands
- COA
- Pockets
- 3 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 29% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 4-hydroxybutyrate coenzyme a transferase | protein | 427 | 29% helix, 23% strand | Q8EG98 |
Ligands and binding sites
- COA · Coenzyme A · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 650 | 0.77 | 0.83 | 66 | COA |
| 2 | 702 | 0.77 | 0.82 | 73 | COA |
| 3 | 55 | 0.51 | 0.88 | 22 | empty |
Interfaces
1 interface between chains.
- A–B · 2133 Ų buried · 40 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 14 modified, 2 covalent (engineered, covalent ligand).
Compared structures
- 2OAS · Crystal Structure of 4-hydroxybutyrate coenzyme A transferase (AtoA) in complex with CoA… · 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 Q8EG98
- Elsewhere: RCSB PDB 2OAS · PDBe 2OAS · UniProt Q8EG98
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