Research workbench
X-ray structure of enoyl-acyl carrier protein reductase from bacillus anthracis with triclosan
Analyse X-ray structure of enoyl-acyl carrier protein reductase from bacillus anthracis… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 5YCS
- 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 [NADH] fabi
- EC
- 1.3.1.9
- UniProt
- Q81GI3
- Ligands
- NAD, TCL, SO4
- Pockets
- 13 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 50% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Enoyl-[acyl-carrier-protein] reductase [NADH] fabi (EC 1.3.1.9) | protein | 256 | 50% helix, 15% strand | Q81GI3 |
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
- SO4 · Sulfate ion · ion · 2 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
13 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1117 | 0.84 | 0.85 | 68 | empty |
| 2 | 745 | 0.81 | 0.85 | 79 | NAD, TCL |
| 3 | 823 | 0.81 | 0.83 | 83 | NAD, TCL |
| 4 | 723 | 0.80 | 0.84 | 73 | NAD, TCL |
| 5 | 733 | 0.80 | 0.84 | 70 | NAD, TCL |
Interfaces
6 interfaces between chains.
- C–D · 1817 Ų buried · 33 hydrogen bonds · protein-protein
- A–B · 1789 Ų buried · 31 hydrogen bonds · protein-protein
- B–C · 1523 Ų buried · 18 hydrogen bonds · protein-protein
- A–D · 1498 Ų buried · 18 hydrogen bonds · protein-protein
- A–C · 380 Ų buried · 5 hydrogen bonds · protein-protein
Compared structures
- 5YCS · X-Ray Structure of Enoyl-Acyl Carrier Protein Reductase from Bacillus Anthracis with… · the same entry in another collection · chain D against D, TM-score 1.00
- Q81GI3 · AlphaFold monomer V2.0 prediction for enoyl-[acyl-carrier-protein] reductase [NADH] fabi… · 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 Q81GI3
- Elsewhere: RCSB PDB 5YCS · PDBe 5YCS · UniProt Q81GI3
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