MolNFT v1 · #49260 · protein
X-ray structure of enoyl-acyl carrier protein reductase from bacillus anthracis with triclosan
2QIO · Enoyl-(acyl-carrier-protein) reductase: “X-ray structure of enoyl-acyl carrier protein reductase from bacillus anthracis with triclosan”. X-ray diffraction, 2 ligands (NAD, TCL), 17 pockets (best druggability 0.84). MolNFT v1 #49260…
- PDB
- 2QIO
- Type
- protein
- Length
- 1,024 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-(acyl-carrier-protein) reductase
- UniProt
- Q81JF8
- Ligands
- NAD, TCL
- Pockets
- 17 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 50% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Enoyl-(acyl-carrier-protein) reductase | protein | 256 | 50% helix, 16% strand | Q81JF8 |
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
17 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1158 | 0.84 | 0.85 | 63 | empty |
| 2 | 537 | 0.79 | 0.85 | 47 | NAD, TCL |
| 3 | 456 | 0.79 | 0.86 | 43 | NAD, TCL |
| 4 | 498 | 0.79 | 0.86 | 46 | NAD, TCL |
| 5 | 518 | 0.79 | 0.86 | 47 | NAD, TCL |
Interfaces
6 interfaces between chains.
- A–B · 1794 Ų buried · 34 hydrogen bonds · protein-protein
- C–D · 1777 Ų buried · 35 hydrogen bonds · protein-protein
- A–D · 1539 Ų buried · 14 hydrogen bonds · protein-protein
- B–C · 1526 Ų buried · 17 hydrogen bonds · protein-protein
- B–D · 422 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 2QIO · X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase from Bacillus Anthracis with… · 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 Q81JF8
- Elsewhere: RCSB PDB 2QIO · PDBe 2QIO · UniProt Q81JF8
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