MolNFT v1 · #95181 · protein
Crystal structure of a putative 3-oxoacyl-[acyl-carrier PROTEIN]REDUCTASE from helicobacter pylori 26695 complexed with NAD+
4IIN · 3-ketoacyl-acyl carrier protein reductase (fabg): “Crystal structure of a putative 3-oxoacyl-[acyl-carrier PROTEIN]REDUCTASE from helicobacter pylori 26695…”. X-ray diffraction, 2 ligands (NAD, K), 7 pockets (best druggability…
- PDB
- 4IIN
- Type
- protein
- Length
- 944 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-ketoacyl-acyl carrier protein reductase (fabg)
- EC
- 1.1.1.100
- UniProt
- O25286
- Ligands
- NAD, K
- Pockets
- 7 · best druggability 0.88
Structure
x-ray diffraction · 3 distinct chains · 49% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | 3-ketoacyl-acyl carrier protein reductase (fabg) (EC 1.1.1.100) | protein | 236 | 50% helix, 17% strand | O25286 |
| B | 3-ketoacyl-acyl carrier protein reductase (fabg) (EC 1.1.1.100) | protein | 234 | 48% helix, 17% strand | O25286 |
| C | 3-ketoacyl-acyl carrier protein reductase (fabg) (EC 1.1.1.100) | protein | 238 | 49% helix, 16% strand | O25286 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- K · Potassium ion · metal · 2 copies · chains A, D, B, C
- ACT · Acetate ion · additive · 3 copies · chains B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 7 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 692 | 0.88 | 0.92 | 44 | K |
| 2 | 323 | 0.59 | 0.77 | 32 | empty |
| 3 | 293 | 0.59 | 0.78 | 37 | NAD, ACT |
| 4 | 297 | 0.58 | 0.78 | 38 | NAD, ACT |
| 5 | 325 | 0.57 | 0.76 | 32 | empty |
Interfaces
6 interfaces between chains.
- A–D · 1713 Ų buried · 19 hydrogen bonds · protein-protein
- B–C · 1697 Ų buried · 21 hydrogen bonds · protein-protein
- A–B · 1610 Ų buried · 22 hydrogen bonds · protein-protein
- C–D · 1561 Ų buried · 20 hydrogen bonds · protein-protein
- B–D · 180 Ų buried · 2 hydrogen bonds · protein-protein
Compared structures
- 4IIN · 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 O25286
- Elsewhere: RCSB PDB 4IIN · PDBe 4IIN · UniProt O25286
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.