MolNFT v1 · #19291 · protein
Crystal structure of E. COLI enoyl acyl carrier protein reductase in complex with NAD and triclosan
1QG6 · Protein (enoyl-[acyl-carrier protein] reductase): “Crystal structure of E. COLI enoyl acyl carrier protein reductase in complex with NAD and triclosan”. X-ray diffraction, 2 ligands (NAD, TCL), 13 pockets (best druggability 0.84).…
- PDB
- 1QG6
- Type
- protein
- Length
- 1,028 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Protein (enoyl-[acyl-carrier protein] reductase)
- EC
- 1.3.1.9
- UniProt
- P29132
- Ligands
- NAD, TCL
- Pockets
- 13 · best druggability 0.84
Structure
x-ray diffraction · 1 distinct chain · 49% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Protein (enoyl-[acyl-carrier protein] reductase) (EC 1.3.1.9) | protein | 257 | 49% helix, 15% strand | P29132 |
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
13 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1134 | 0.84 | 0.85 | 53 | empty |
| 2 | 503 | 0.80 | 0.86 | 46 | NAD, TCL |
| 3 | 480 | 0.79 | 0.87 | 46 | NAD, TCL |
| 4 | 491 | 0.79 | 0.86 | 43 | NAD, TCL |
| 5 | 481 | 0.79 | 0.86 | 43 | NAD, TCL |
Interfaces
6 interfaces between chains.
- A–B · 1771 Ų buried · 37 hydrogen bonds · protein-protein
- C–D · 1768 Ų buried · 37 hydrogen bonds · protein-protein
- A–C · 1371 Ų buried · 12 hydrogen bonds · protein-protein
- B–D · 1369 Ų buried · 14 hydrogen bonds · protein-protein
- B–C · 641 Ų buried · 9 hydrogen bonds · protein-protein
Compared structures
- 1QG6 · Crystal structure of E. COLI enoyl acyl carrier protein reductase in complex with NAD and… · 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 P29132
- Elsewhere: RCSB PDB 1QG6 · PDBe 1QG6 · UniProt P29132
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.