Research workbench
High resolution structure of thermus thermophilus enoyl-acyl carrier protein reductase NAD and triclosan-form
Analyse High resolution structure of thermus thermophilus enoyl-acyl carrier protein… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 2WYW
- Type
- protein
- Length
- 1,033 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-[acyl carrier protein] reductase
- EC
- 1.3.1.10
- UniProt
- Q5SLI9
- Ligands
- NAD, TCL
- Pockets
- 9 · best druggability 0.86
Structure
x-ray diffraction · 2 distinct chains · 50% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Enoyl-[acyl carrier protein] reductase (EC 1.3.1.10) | protein | 259 | 50% helix, 19% strand | Q5SLI9 |
| B, C, D | Enoyl-[acyl carrier protein] reductase (EC 1.3.1.10) | protein | 258 | 50% helix, 19% strand | Q5SLI9 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- TCL · Triclosan · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1009 | 0.86 | 0.87 | 59 | empty |
| 2 | 471 | 0.82 | 0.89 | 45 | NAD, TCL |
| 3 | 475 | 0.81 | 0.88 | 47 | NAD, TCL |
| 4 | 451 | 0.81 | 0.88 | 44 | NAD, TCL |
| 5 | 446 | 0.81 | 0.88 | 43 | NAD, TCL |
Interfaces
6 interfaces between chains.
- C–D · 1896 Ų buried · 38 hydrogen bonds · protein-protein
- A–B · 1850 Ų buried · 39 hydrogen bonds · protein-protein
- B–C · 1776 Ų buried · 24 hydrogen bonds · protein-protein
- A–D · 1741 Ų buried · 26 hydrogen bonds · protein-protein
- A–C · 801 Ų buried · 10 hydrogen bonds · protein-protein
Compared structures
- 2WYW · High resolution structure of Thermus thermophilus enoyl-acyl carrier protein reductase… · 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 Q5SLI9
- Elsewhere: RCSB PDB 2WYW · PDBe 2WYW · UniProt Q5SLI9
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