MolNFT v1 · #95188 · protein
Crystal structure of a putative 3-oxoacyl-[acyl-carrier PROTEIN]REDUCTASE from escherichia COLI strain CFT073 complexed with NADP+ at 2.1 a resolution
4IIU · 3-oxoacyl-[acyl-carrier protein] reductase: “Crystal structure of a putative 3-oxoacyl-[acyl-carrier PROTEIN]REDUCTASE from escherichia COLI strain CFT073…”. X-ray diffraction, 1 ligand (NAP), 8 pockets (best druggability 0.83).…
- PDB
- 4IIU
- Type
- protein
- Length
- 967 residues
- Chains
- 4
- 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
- Q8FJ14
- Ligands
- NAP
- Pockets
- 8 · best druggability 0.83
Structure
x-ray diffraction · 3 distinct chains · 52% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-oxoacyl-[acyl-carrier protein] reductase (EC 1.1.1.100) | protein | 243 | 51% helix, 16% strand | Q8FJ14 |
| B, D | 3-oxoacyl-[acyl-carrier protein] reductase (EC 1.1.1.100) | protein | 242 | 52% helix, 16% strand | Q8FJ14 |
| C | 3-oxoacyl-[acyl-carrier protein] reductase (EC 1.1.1.100) | protein | 240 | 52% helix, 16% strand | Q8FJ14 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 522 | 0.83 | 0.89 | 50 | empty |
| 2 | 341 | 0.77 | 0.87 | 61 | NAP |
| 3 | 322 | 0.73 | 0.85 | 46 | NAP |
| 4 | 374 | 0.73 | 0.84 | 50 | NAP |
| 5 | 138 | 0.69 | 0.90 | 31 | NAP |
Interfaces
6 interfaces between chains.
- B–D · 1750 Ų buried · 31 hydrogen bonds · protein-protein
- A–C · 1729 Ų buried · 29 hydrogen bonds · protein-protein
- A–D · 1383 Ų buried · 11 hydrogen bonds · protein-protein
- B–C · 1342 Ų buried · 11 hydrogen bonds · protein-protein
- C–D · 93 Ų buried · 0 hydrogen bonds · protein-protein
Compared structures
- 4IIU · Crystal structure of a putative 3-oxoacyl-[acyl-carrier protein]reductase from… · 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 Q8FJ14
- Elsewhere: RCSB PDB 4IIU · PDBe 4IIU · UniProt Q8FJ14
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