MolNFT v1 · #85739 · protein
Crystal structure of S. aureus fabi in complex with NADP and 5-ethyl-2-phenoxyphenol
4ALK · Enoyl-[acyl-carrier-protein] reductase [NADPH]: “Crystal structure of S. aureus fabi in complex with NADP and 5-ethyl-2-phenoxyphenol”. X-ray diffraction, 3 ligands (NAP, E9P, GLU), 20 pockets (best druggability 0.90). MolNFT v1…
- PDB
- 4ALK
- Type
- protein
- Length
- 2,038 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-[acyl-carrier-protein] reductase [NADPH]
- EC
- 1.3.1.10
- UniProt
- Q7A6D8
- Ligands
- NAP, E9P, GLU
- Pockets
- 20 · best druggability 0.90
Structure
x-ray diffraction · 3 distinct chains · 50% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D, G | Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10) | protein | 254 | 50% helix, 15% strand | Q7A6D8 |
| B, C, E, H | Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10) | protein | 255 | 51% helix, 15% strand | Q7A6D8 |
| F | Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10) | protein | 256 | 50% helix, 15% strand | Q7A6D8 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 8 copies · chains A, B, C, D, E, F, G, H
- E9P · 5-ethyl-2-phenoxyphenol · ligand · 8 copies · chains A, B, C, D, E, F, G, H
- GLU · Glutamic acid · ligand · 8 copies · chains A, E, B, C, F, G
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1167 | 0.90 | 0.91 | 96 | NAP, E9P |
| 2 | 1177 | 0.85 | 0.86 | 66 | empty |
| 3 | 1176 | 0.85 | 0.86 | 64 | empty |
| 4 | 502 | 0.83 | 0.89 | 47 | NAP, E9P |
| 5 | 508 | 0.82 | 0.88 | 45 | NAP, E9P |
Interfaces
15 interfaces between chains.
- C–D · 1813 Ų buried · 37 hydrogen bonds · protein-protein
- G–H · 1806 Ų buried · 43 hydrogen bonds · protein-protein
- E–F · 1803 Ų buried · 39 hydrogen bonds · protein-protein
- A–B · 1792 Ų buried · 40 hydrogen bonds · protein-protein
- F–G · 1485 Ų buried · 28 hydrogen bonds · protein-protein
Compared structures
- 4ALK · Crystal structure of S. aureus FabI in complex with NADP and 5-ethyl- 2-phenoxyphenol · the same entry in another collection · chain F against F, 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 Q7A6D8
- Elsewhere: RCSB PDB 4ALK · PDBe 4ALK · UniProt Q7A6D8
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