MolNFT v1 · #140081 · protein
Structure of acryloyl-CoA hydratase acuh from roseovarius nubinhibens ism
5XZD · Enoyl-CoA hydratase: “Structure of acryloyl-CoA hydratase acuh from roseovarius nubinhibens ism”. X-ray diffraction, 13 pockets (best druggability 0.88). MolNFT v1 #140081 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 5XZD
- Type
- protein
- Length
- 1,337 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-CoA hydratase
- UniProt
- A3SKA6
- Pockets
- 13 · best druggability 0.88
Structure
x-ray diffraction · 3 distinct chains · 49% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-CoA hydratase | protein | 233 | 50% helix, 19% strand | A3SKA6 |
| B, C, D | Enoyl-CoA hydratase | protein | 222 | 49% helix, 19% strand | A3SKA6 |
| E, F | Enoyl-CoA hydratase | protein | 219 | 49% helix, 20% strand | A3SKA6 |
Ligands and binding sites
- ACY · Acetic acid · additive · 6 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 579 | 0.88 | 0.94 | 83 | empty |
| 2 | 953 | 0.85 | 0.86 | 90 | empty |
| 3 | 933 | 0.84 | 0.85 | 100 | empty |
| 4 | 952 | 0.83 | 0.85 | 89 | empty |
| 5 | 173 | 0.58 | 0.81 | 26 | empty |
Interfaces
15 interfaces between chains.
- A–B · 1974 Ų buried · 38 hydrogen bonds · protein-protein
- A–C · 1968 Ų buried · 43 hydrogen bonds · protein-protein
- B–C · 1966 Ų buried · 40 hydrogen bonds · protein-protein
- D–E · 1904 Ų buried · 40 hydrogen bonds · protein-protein
- D–F · 1887 Ų buried · 39 hydrogen bonds · protein-protein
Compared structures
- 5XZD · Structure of acryloyl-CoA hydratase AcuH from Roseovarius nubinhibens ISM · 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 A3SKA6
- Elsewhere: RCSB PDB 5XZD · PDBe 5XZD · UniProt A3SKA6
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