Research workbench
Crystal structure of S. aureus fabi in complex with NADPH and PT173
Analyse Crystal structure of S. aureus fabi in complex with NADPH and PT173 in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4CUZ
- Type
- protein
- Length
- 2,027 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-acp reductase molecule enoyl-[acyl-carrier-protein] reductase [NADPH]
- EC
- 1.3.1.10
- UniProt
- Q7A6D8
- Ligands
- NDP, AEW, SO4
- Pockets
- 18 · best druggability 0.86
Structure
x-ray diffraction · 3 distinct chains · 48% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D, E, F | Enoyl-acp reductase molecule enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10) | protein | 254 | 47% helix, 16% strand | Q7A6D8 |
| G | Enoyl-acp reductase molecule enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10) | protein | 255 | 47% helix, 16% strand | Q7A6D8 |
| H | Enoyl-acp reductase molecule enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10) | protein | 248 | 48% helix, 17% strand | Q7A6D8 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 8 copies · chains A, B, C, D, E, F, G, H
- AEW · 1-(3-amino-2-methylbenzyl)-4-hexylpyridin-2(1H)-one · ligand · 7 copies · chains A, B, C, D, E, F, G
- SO4 · Sulfate ion · ion · chains C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
18 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1165 | 0.86 | 0.87 | 113 | AEW, NDP |
| 2 | 1199 | 0.84 | 0.85 | 66 | empty |
| 3 | 1199 | 0.84 | 0.85 | 68 | empty |
| 4 | 801 | 0.84 | 0.86 | 77 | AEW, NDP |
| 5 | 784 | 0.83 | 0.86 | 74 | AEW, NDP |
Interfaces
16 interfaces between chains.
- C–D · 1805 Ų buried · 46 hydrogen bonds · protein-protein
- A–B · 1796 Ų buried · 46 hydrogen bonds · protein-protein
- E–F · 1788 Ų buried · 43 hydrogen bonds · protein-protein
- G–H · 1784 Ų buried · 40 hydrogen bonds · protein-protein
- F–G · 1347 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 4CUZ · Crystal structure of S. aureus FabI in complex with NADPH and PT173 · 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 Q7A6D8
- Elsewhere: RCSB PDB 4CUZ · PDBe 4CUZ · UniProt Q7A6D8
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