MolNFT v1 · #187689 · protein
Crosslinked crystal structure of type II fatty acid synthase ketosynthase, fabb, and C14-crypto acyl carrier protein, acpp
7SQI · Beta-ketoacyl-acp synthase I: “Crosslinked crystal structure of type II fatty acid synthase ketosynthase, fabb, and C14-crypto acyl carrier…”. X-ray diffraction, 2 ligands (A7V, NA), 8 pockets (best druggability 0.79). MolNFT v1…
- PDB
- 7SQI
- Type
- protein
- Length
- 961 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-ketoacyl-acp synthase I; Acyl carrier protein
- EC
- 2.3.1.41
- UniProt
- A0A6D2VX38, B7MJ81
- Ligands
- A7V, NA
- Pockets
- 8 · best druggability 0.79
Structure
x-ray diffraction · 3 distinct chains · 42% helix, 17% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Beta-ketoacyl-acp synthase I (EC 2.3.1.41) | protein | 405 | 37% helix, 22% strand | A0A6D2VX38 |
| C | Acyl carrier protein | protein | 75 | 52% helix, 3% strand | B7MJ81 |
| D | Acyl carrier protein | protein | 76 | 61% helix, 3% strand | B7MJ81 |
Ligands and binding sites
- A7V · N-{2-[(2Z)-3-chlorotetradec-2-enamido]ethyl}-N~3~-[(2R)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy) butanoyl]-beta-alaninamide · ligand · 2 copies · chains A, B, C, D
- NA · Sodium ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 564 | 0.79 | 0.85 | 71 | A7V |
| 2 | 323 | 0.79 | 0.90 | 53 | A7V |
| 3 | 196 | 0.53 | 0.78 | 29 | empty |
| 4 | 167 | 0.46 | 0.76 | 31 | empty |
| 5 | 129 | 0.45 | 0.77 | 27 | empty |
Interfaces
5 interfaces between chains.
- A–B · 2983 Ų buried · 53 hydrogen bonds · protein-protein
- B–D · 524 Ų buried · 12 hydrogen bonds · protein-protein
- A–C · 512 Ų buried · 9 hydrogen bonds · protein-protein
- B–C · 171 Ų buried · 1 hydrogen bond · protein-protein
- A–D · 153 Ų buried · 0 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 covalent (covalent ligand).
Compared structures
- 7SQI · Crosslinked Crystal Structure of Type II Fatty Acid Synthase Ketosynthase, FabB, and… · the same entry in another collection · chain A against A, TM-score 1.00
- B7MJ81 · AlphaFold monomer V2.0 prediction for acyl carrier protein (B7MJ81) · a predicted model of the same protein · chain D against A, TM-score 0.97
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 A0A6D2VX38
- Every structure of UniProt B7MJ81
- Elsewhere: RCSB PDB 7SQI · PDBe 7SQI · UniProt A0A6D2VX38 · UniProt B7MJ81
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