MolNFT v1 · #171140 · protein
Crystal structure of S. aureus fabi inhibited by SKTS1
6YUR · Enoyl-[acyl-carrier-protein] reductase [NADPH]: “Crystal structure of S. aureus fabi inhibited by SKTS1”. X-ray diffraction, 2 ligands (NAP, F9T), 20 pockets (best druggability 0.89). MolNFT v1 #171140 on GenesisL1: 3D structure…
- PDB
- 6YUR
- Type
- protein
- Length
- 2,043 residues
- Chains
- 8
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Enoyl-[acyl-carrier-protein] reductase [NADPH]
- EC
- 1.3.1.39
- UniProt
- A0A0J9X1X7
- Ligands
- NAP, F9T
- Pockets
- 20 · best druggability 0.89
Structure
x-ray diffraction · 3 distinct chains · 49% helix, 15% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, C, H | Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.39) | protein | 255 | 49% helix, 15% strand | A0A0J9X1X7 |
| B, D, E, F | Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.39) | protein | 256 | 49% helix, 15% strand | A0A0J9X1X7 |
| G | Enoyl-[acyl-carrier-protein] reductase [NADPH] (EC 1.3.1.39) | protein | 254 | 49% helix, 15% strand | A0A0J9X1X7 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 8 copies · chains A, C, B, E, D, F, G, H
- F9T · 6-[4-(4-hexyl-2-oxidanyl-phenoxy)phenoxy]pyridin-2-ol · ligand · 8 copies · chains A, C, B, E, D, F, G, H
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 10 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1138 | 0.89 | 0.91 | 103 | NAP, F9T |
| 2 | 1183 | 0.89 | 0.91 | 104 | NAP, F9T |
| 3 | 1114 | 0.85 | 0.86 | 66 | empty |
| 4 | 545 | 0.82 | 0.88 | 50 | NAP, F9T |
| 5 | 481 | 0.82 | 0.89 | 49 | NAP, F9T |
Interfaces
14 interfaces between chains.
- A–F · 1785 Ų buried · 41 hydrogen bonds · protein-protein
- D–H · 1784 Ų buried · 40 hydrogen bonds · protein-protein
- B–C · 1783 Ų buried · 38 hydrogen bonds · protein-protein
- E–G · 1779 Ų buried · 38 hydrogen bonds · protein-protein
- B–D · 1610 Ų buried · 32 hydrogen bonds · protein-protein
Compared structures
- 6YUR · Crystal structure of S. aureus FabI inhibited by SKTS1 · 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 A0A0J9X1X7
- Elsewhere: RCSB PDB 6YUR · PDBe 6YUR · UniProt A0A0J9X1X7
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