MolNFT v1 · #70107 · protein
Crystal structure of enoyl-CoA hydratase from pseudomonas aeruginosa PA01
3LAO · Enoyl-CoA HYDRATASE/ISOMERASE: “Crystal structure of enoyl-CoA hydratase from pseudomonas aeruginosa PA01”. X-ray diffraction, 9 pockets (best druggability 0.84). MolNFT v1 #70107 on GenesisL1: 3D structure, binding sites and…
- PDB
- 3LAO
- Type
- protein
- Length
- 675 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-CoA HYDRATASE/ISOMERASE
- UniProt
- Q9I498
- Pockets
- 9 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 39% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-CoA HYDRATASE/ISOMERASE | protein | 223 | 38% helix, 20% strand | Q9I498 |
| B | Enoyl-CoA HYDRATASE/ISOMERASE | protein | 234 | 40% helix, 19% strand | Q9I498 |
| C | Enoyl-CoA HYDRATASE/ISOMERASE | protein | 218 | 39% helix, 20% strand | Q9I498 |
Ligands and binding sites
- GOL · Glycerol · additive · 7 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 296 | 0.84 | 0.95 | 67 | GOL |
| 2 | 264 | 0.60 | 0.79 | 25 | empty |
| 3 | 196 | 0.52 | 0.77 | 25 | empty |
| 4 | 154 | 0.50 | 0.78 | 21 | empty |
| 5 | 113 | 0.43 | 0.77 | 23 | empty |
Interfaces
3 interfaces between chains.
- B–C · 1485 Ų buried · 19 hydrogen bonds · protein-protein
- A–B · 1278 Ų buried · 14 hydrogen bonds · protein-protein
- A–C · 989 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 18 modified (engineered).
Compared structures
- 3LAO · Crystal Structure of Enoyl-CoA Hydratase from Pseudomonas aeruginosa PA01 · 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 Q9I498
- Elsewhere: RCSB PDB 3LAO · PDBe 3LAO · UniProt Q9I498
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