MolNFT v1 · #6321 · protein
Beta-ketoacyl-[acyl-carrier-protein] synthase I in complex with C10 fatty acid substrate
1F91: “Beta-ketoacyl-[acyl-carrier-protein] synthase I in complex with C10 fatty acid substrate”. X-ray diffraction, 2 ligands (DKA, OH), 11 pockets (best druggability 0.75). MolNFT v1 #6321 on GenesisL1: 3D structure, binding sites and…
- PDB
- 1F91
- Type
- protein
- Length
- 1,624 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-ketoacyl-[acyl-carrier-protein] synthase I
- EC
- 2.3.1.41
- UniProt
- P0A953
- Ligands
- DKA, OH
- Pockets
- 11 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 37% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | Beta-ketoacyl-[acyl-carrier-protein] synthase I (EC 2.3.1.41) | protein | 406 | 37% helix, 22% strand | P0A953 |
Ligands and binding sites
- DKA · Decanoic acid · ligand · 4 copies · chains A, B, C, D
- OH · Hydroxide ion · ion · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 210 | 0.75 | 0.90 | 45 | DKA |
| 2 | 227 | 0.75 | 0.89 | 49 | DKA |
| 3 | 202 | 0.75 | 0.90 | 45 | DKA |
| 4 | 61 | 0.69 | 0.96 | 19 | DKA |
| 5 | 162 | 0.62 | 0.84 | 34 | empty |
Interfaces
5 interfaces between chains.
- C–D · 2951 Ų buried · 50 hydrogen bonds · protein-protein
- A–B · 2949 Ų buried · 49 hydrogen bonds · protein-protein
- A–C · 225 Ų buried · 0 hydrogen bonds · protein-protein
- A–D · 122 Ų buried · 1 hydrogen bond · protein-protein
- B–C · 116 Ų buried · 1 hydrogen bond · protein-protein
Modifications
Observed in the structure: 4 covalent (covalent ligand).
Compared structures
- 1F91 · Beta-ketoacyl-[acyl-carrier-protein] synthase I in complex with C10 fatty acid substrate · the same entry in another collection · chain D against D, TM-score 1.00
- P0A953 · AlphaFold monomer V2.0 prediction for 3-oxoacyl-[acyl-carrier- protein] synthase 1… · a predicted model of the same protein · chain D 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 P0A953
- Elsewhere: RCSB PDB 1F91 · PDBe 1F91 · UniProt P0A953
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