MolNFT v1 · #119394 · protein
Crystal structure of B. cenocepacia dfsa
5FUS · Putative enoyl CoA hydratase: “Crystal structure of B. cenocepacia dfsa”. X-ray diffraction, 3 ligands (DAO, NA, SO4), 10 pockets (best druggability 0.79). MolNFT v1 #119394 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 5FUS
- Type
- protein
- Length
- 811 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative enoyl CoA hydratase
- UniProt
- B4EKM5
- Ligands
- DAO, NA, SO4
- Pockets
- 10 · best druggability 0.79
Structure
x-ray diffraction · 3 distinct chains · 55% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative enoyl CoA hydratase | protein | 269 | 54% helix, 17% strand | B4EKM5 |
| B | Putative enoyl CoA hydratase | protein | 272 | 54% helix, 17% strand | B4EKM5 |
| C | Putative enoyl CoA hydratase | protein | 270 | 55% helix, 17% strand | B4EKM5 |
Ligands and binding sites
- DAO · Lauric acid · ligand · 3 copies · chains A, B, C
- NA · Sodium ion · metal · chains A, C
- SO4 · Sulfate ion · ion · 3 copies · chains A, C, B
- GOL · Glycerol · additive · 7 copies · chains A, C, B
- PG0 · 2-(2-methoxyethoxy)ethanol · additive · 3 copies · chains A, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 4 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 624 | 0.79 | 0.84 | 34 | empty |
| 2 | 346 | 0.73 | 0.84 | 40 | DAO |
| 3 | 254 | 0.72 | 0.86 | 40 | DAO |
| 4 | 281 | 0.72 | 0.85 | 36 | DAO |
| 5 | 166 | 0.45 | 0.75 | 25 | empty |
Interfaces
3 interfaces between chains.
- A–B · 897 Ų buried · 20 hydrogen bonds · protein-protein
- B–C · 893 Ų buried · 22 hydrogen bonds · protein-protein
- A–C · 877 Ų buried · 19 hydrogen bonds · protein-protein
Compared structures
- 5FUS · Crystal structure of B. cenocepacia DfsA · 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 B4EKM5
- Elsewhere: RCSB PDB 5FUS · PDBe 5FUS · UniProt B4EKM5
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