MolNFT v1 · #62591 · protein
Crystal structure of eonyl-(acyl carrier protein) reductase from burkholderia pseudomallei 1719B
3EK2 · Enoyl-(acyl-carrier-protein) reductase (NADH): “Crystal structure of eonyl-(acyl carrier protein) reductase from burkholderia pseudomallei 1719B”. X-ray diffraction, 1 ligand (CL), 9 pockets (best druggability 0.84). MolNFT v1…
- PDB
- 3EK2
- Type
- protein
- Length
- 1,003 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-(acyl-carrier-protein) reductase (NADH)
- EC
- 1.3.1.9
- UniProt
- Q3JQY0
- Ligands
- CL
- Pockets
- 9 · best druggability 0.84
Structure
x-ray diffraction · 4 distinct chains · 48% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-(acyl-carrier-protein) reductase (NADH) (EC 1.3.1.9) | protein | 253 | 48% helix, 17% strand | Q3JQY0 |
| B | Enoyl-(acyl-carrier-protein) reductase (NADH) (EC 1.3.1.9) | protein | 249 | 47% helix, 17% strand | Q3JQY0 |
| C | Enoyl-(acyl-carrier-protein) reductase (NADH) (EC 1.3.1.9) | protein | 251 | 48% helix, 17% strand | Q3JQY0 |
| D | Enoyl-(acyl-carrier-protein) reductase (NADH) (EC 1.3.1.9) | protein | 250 | 49% helix, 17% strand | Q3JQY0 |
Ligands and binding sites
- CL · Chloride ion · ion · chains B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1157 | 0.84 | 0.85 | 53 | empty |
| 2 | 594 | 0.68 | 0.77 | 47 | empty |
| 3 | 498 | 0.66 | 0.77 | 45 | empty |
| 4 | 494 | 0.65 | 0.77 | 43 | empty |
| 5 | 484 | 0.65 | 0.77 | 45 | empty |
Interfaces
6 interfaces between chains.
- A–B · 1660 Ų buried · 30 hydrogen bonds · protein-protein
- C–D · 1643 Ų buried · 33 hydrogen bonds · protein-protein
- B–D · 1346 Ų buried · 14 hydrogen bonds · protein-protein
- A–C · 1343 Ų buried · 17 hydrogen bonds · protein-protein
- A–D · 687 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 3EK2 · Crystal structure of eonyl-(acyl carrier protein) reductase from burkholderia… · 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 Q3JQY0
- Elsewhere: RCSB PDB 3EK2 · PDBe 3EK2 · UniProt Q3JQY0
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