Research workbench
Crystal structure of E. COLI enoyl acyl carrier protein reductase in complex with NAD and triclosan
Analyse Crystal structure of E. COLI enoyl acyl carrier protein reductase in complex… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- 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
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