MolNFT v1 · #164688 · protein
Crystal structure of salmonella typhimurium fabg in complex with NADPH at 1.5 a resolution
6T5X · 3-oxoacyl-[acyl-carrier-protein] reductase fabg: “Crystal structure of salmonella typhimurium fabg in complex with NADPH at 1.5 a resolution”. X-ray diffraction, 2 ligands (NDP, NA), 3 pockets (best druggability 0.70). MolNFT v1…
- PDB
- 6T5X
- Type
- protein
- Length
- 486 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-oxoacyl-[acyl-carrier-protein] reductase fabg
- EC
- 1.1.1.100
- UniProt
- P0A2C9
- Ligands
- NDP, NA
- Pockets
- 3 · best druggability 0.70
Structure
x-ray diffraction · 1 distinct chain · 51% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 3-oxoacyl-[acyl-carrier-protein] reductase fabg (EC 1.1.1.100) | protein | 243 | 51% helix, 16% strand | P0A2C9 |
Ligands and binding sites
- NDP · Nadph dihydro-nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · chains A, B
- GOL · Glycerol · additive · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 394 | 0.70 | 0.82 | 45 | NDP |
| 2 | 514 | 0.66 | 0.78 | 47 | NDP |
| 3 | 89 | 0.38 | 0.77 | 16 | empty |
Interfaces
1 interface between chains.
- A–B · 1598 Ų buried · 26 hydrogen bonds · protein-protein
Compared structures
- 6T5X · Crystal structure of Salmonella typhimurium FabG in complex with NADPH at 1.5 A resolution · the same entry in another collection · chain A against A, TM-score 1.00
- P0A2C9 · AlphaFold monomer V2.0 prediction for 3-oxoacyl-[acyl-carrier- protein] reductase fabg… · a predicted model of the same protein · chain A against A, TM-score 0.99
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 P0A2C9
- Elsewhere: RCSB PDB 6T5X · PDBe 6T5X · UniProt P0A2C9
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