MolNFT v1 · #114615 · protein
Crystal structure of beta-hydroxyacyl-acyl carrier protein dehydratase (fabz) from francisella tularensis
5BUY · 3-hydroxyacyl-[acyl-carrier-protein] dehydratase fabz: “Crystal structure of beta-hydroxyacyl-acyl carrier protein dehydratase (fabz) from francisella tularensis”. X-ray diffraction, 1 ligand (SO4), 12 pockets (best druggability…
- PDB
- 5BUY
- Type
- protein
- Length
- 830 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-hydroxyacyl-[acyl-carrier-protein] dehydratase fabz
- EC
- 4.2.1.59
- UniProt
- Q5NEQ0
- Ligands
- SO4
- Pockets
- 12 · best druggability 0.77
Structure
x-ray diffraction · 6 distinct chains · 22% helix, 39% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-hydroxyacyl-[acyl-carrier-protein] dehydratase fabz (EC 4.2.1.59) | protein | 146 | 23% helix, 38% strand | Q5NEQ0 |
| B | 3-hydroxyacyl-[acyl-carrier-protein] dehydratase fabz (EC 4.2.1.59) | protein | 143 | 21% helix, 41% strand | Q5NEQ0 |
| C | 3-hydroxyacyl-[acyl-carrier-protein] dehydratase fabz (EC 4.2.1.59) | protein | 139 | 22% helix, 41% strand | Q5NEQ0 |
| D | 3-hydroxyacyl-[acyl-carrier-protein] dehydratase fabz (EC 4.2.1.59) | protein | 137 | 21% helix, 40% strand | Q5NEQ0 |
| E | 3-hydroxyacyl-[acyl-carrier-protein] dehydratase fabz (EC 4.2.1.59) | protein | 130 | 22% helix, 32% strand | Q5NEQ0 |
| F | 3-hydroxyacyl-[acyl-carrier-protein] dehydratase fabz (EC 4.2.1.59) | protein | 135 | 21% helix, 40% strand | Q5NEQ0 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 2 copies · chains A, B, C, D, E, F
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 933 | 0.77 | 0.80 | 96 | SO4 |
| 2 | 95 | 0.75 | 0.95 | 18 | empty |
| 3 | 80 | 0.73 | 0.96 | 18 | empty |
| 4 | 76 | 0.71 | 0.95 | 18 | empty |
| 5 | 92 | 0.69 | 0.92 | 26 | empty |
Interfaces
6 interfaces between chains.
- A–B · 1276 Ų buried · 17 hydrogen bonds · protein-protein
- C–D · 1271 Ų buried · 14 hydrogen bonds · protein-protein
- D–F · 1245 Ų buried · 21 hydrogen bonds · protein-protein
- B–C · 1236 Ų buried · 24 hydrogen bonds · protein-protein
- E–F · 1219 Ų buried · 13 hydrogen bonds · protein-protein
Compared structures
- Q5NEQ0 · AlphaFold monomer V2.0 prediction for 3-hydroxyacyl-[acyl-carrier- protein] dehydratase… · a predicted model of the same protein · chain D against A, TM-score 0.99
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 Q5NEQ0
- Elsewhere: RCSB PDB 5BUY · PDBe 5BUY · UniProt Q5NEQ0
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