MolNFT v1 · #88444 · protein
Crystal structure of S. aureus fabi in complex with NADPH and CG400549 (small unit cell)
4CV0 · Enoyl-[acyl-carrier-protein] reductase [NADPH]: “Crystal structure of S. aureus fabi in complex with NADPH and CG400549 (small unit cell)”. X-ray diffraction, 3 ligands (NDP, PT6, SO4), 9 pockets (best druggability 0.85). MolNFT v1…
- PDB
- 4CV0
- Type
- protein
- Length
- 1,017 residues
- Chains
- 4
- 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
- NDP, PT6, SO4
- Pockets
- 9 · best druggability 0.85
Structure
x-ray diffraction · 2 distinct chains · 48% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, D | Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10) | protein | 254 | 47% helix, 15% strand | Q7A6D8 |
| B | Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.10) | protein | 255 | 49% helix, 15% strand | Q7A6D8 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
- PT6 · 1-(3-amino-2-methylbenzyl)-4-[2-(thiophen-2-yl)ethoxy]pyridin-2(1H)-one · ligand · 4 copies · chains A, B, C, D
- SO4 · Sulfate ion · ion · 3 copies · chains A, B, C
- EDO · 1,2-ethanediol · additive · 2 copies · chains B, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1116 | 0.85 | 0.86 | 64 | empty |
| 2 | 587 | 0.82 | 0.87 | 49 | NDP, PT6 |
| 3 | 628 | 0.82 | 0.87 | 53 | NDP, PT6 |
| 4 | 631 | 0.81 | 0.86 | 49 | NDP, PT6 |
| 5 | 735 | 0.80 | 0.84 | 57 | NDP, PT6 |
Interfaces
6 interfaces between chains.
- C–D · 1783 Ų buried · 36 hydrogen bonds · protein-protein
- A–B · 1771 Ų buried · 43 hydrogen bonds · protein-protein
- B–C · 1405 Ų buried · 26 hydrogen bonds · protein-protein
- A–D · 1372 Ų buried · 26 hydrogen bonds · protein-protein
- B–D · 648 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 4CV0 · Crystal structure of S. aureus FabI in complex with NADPH and CG400549 (small unit cell) · 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 4CV0 · PDBe 4CV0 · UniProt Q7A6D8
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.