Research workbench
Crystal structure of a putative enoyl-CoA hydratase from streptomyces avermitilis
Analyse Crystal structure of a putative enoyl-CoA hydratase from streptomyces… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3H0U
- Type
- protein
- Length
- 826 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative enoyl-CoA hydratase
- UniProt
- Q82Q85
- Ligands
- NA
- Pockets
- 5 · best druggability 0.75
Structure
x-ray diffraction · 3 distinct chains · 49% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative enoyl-CoA hydratase | protein | 278 | 49% helix, 16% strand | Q82Q85 |
| B | Putative enoyl-CoA hydratase | protein | 274 | 50% helix, 17% strand | Q82Q85 |
| C | Putative enoyl-CoA hydratase | protein | 274 | 49% helix, 16% strand | Q82Q85 |
Ligands and binding sites
- NA · Sodium ion · metal · chains A, B, C
- DMS · Dimethyl sulfoxide · additive · 7 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 80 | 0.75 | 0.98 | 27 | DMS |
| 2 | 570 | 0.74 | 0.82 | 50 | NA |
| 3 | 133 | 0.71 | 0.91 | 29 | DMS |
| 4 | 195 | 0.69 | 0.86 | 34 | DMS |
| 5 | 51 | 0.26 | 0.73 | 11 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1370 Ų buried · 24 hydrogen bonds · protein-protein
- A–C · 1346 Ų buried · 22 hydrogen bonds · protein-protein
- B–C · 1304 Ų buried · 22 hydrogen bonds · protein-protein
Compared structures
- 3H0U · Crystal structure of a putative enoyl-CoA hydratase from Streptomyces avermitilis · 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 Q82Q85
- Elsewhere: RCSB PDB 3H0U · PDBe 3H0U · UniProt Q82Q85
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