Research workbench
Structure of 3-ketoacyl-(acyl-carrier-PROTEIN)REDUCTASE (fabg) from vibrio cholerae O1 complexed with NADP+ (space group P62)
Analyse Structure of 3-ketoacyl-(acyl-carrier-PROTEIN)REDUCTASE (fabg) from vibrio… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3RSH
- Type
- protein
- Length
- 491 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-oxoacyl-[acyl-carrier protein] reductase
- EC
- 1.1.1.100
- UniProt
- C3NP04
- Ligands
- NAP, SO4, UNX
- Pockets
- 2 · best druggability 0.72
Structure
x-ray diffraction · 2 distinct chains · 51% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-oxoacyl-[acyl-carrier protein] reductase (EC 1.1.1.100) | protein | 244 | 51% helix, 16% strand | C3NP04 |
| B | 3-oxoacyl-[acyl-carrier protein] reductase (EC 1.1.1.100) | protein | 247 | 51% helix, 16% strand | C3NP04 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 11 copies · chains A, B
- UNX · Unknown atom or ion · ion · 8 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 308 | 0.72 | 0.85 | 39 | NAP, UNX |
| 2 | 416 | 0.69 | 0.81 | 42 | NAP, UNX |
Interfaces
1 interface between chains.
- A–B · 1798 Ų buried · 18 hydrogen bonds · protein-protein
Compared structures
- 3RSH · Structure of 3-ketoacyl-(acyl-carrier-protein)reductase (FabG) from Vibrio cholerae O1… · 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 C3NP04
- Elsewhere: RCSB PDB 3RSH · PDBe 3RSH · UniProt C3NP04
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