MolNFT v1 · #97943 · protein
Crystal structures of C143S xanthomonas campestris olea with bound lauric acid and lauroyl-CoA
4KU5 · 3-oxoacyl-[acp] synthase III: “Crystal structures of C143S xanthomonas campestris olea with bound lauric acid and lauroyl-CoA”. X-ray diffraction, 3 ligands (DAO, DCC, PO4), 5 pockets (best druggability 0.84). MolNFT v1 #97943 on…
- PDB
- 4KU5
- Type
- protein
- Length
- 676 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-oxoacyl-[acp] synthase III
- UniProt
- Q8PDX2
- Ligands
- DAO, DCC, PO4
- Pockets
- 5 · best druggability 0.84
Structure
x-ray diffraction · 2 distinct chains · 45% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-oxoacyl-[acp] synthase III | protein | 339 | 45% helix, 25% strand | Q8PDX2 |
| B | 3-oxoacyl-[acp] synthase III | protein | 337 | 46% helix, 25% strand | Q8PDX2 |
Ligands and binding sites
- DAO · Lauric acid · ligand · chains B
- DCC · Dodecyl-coa · ligand · chains A, B
- PO4 · Phosphate ion · ion · chains A
- PEG · Di(hydroxyethyl)ether · additive · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 514 | 0.84 | 0.90 | 59 | DAO, DCC |
| 2 | 584 | 0.78 | 0.84 | 76 | PEG |
| 3 | 207 | 0.59 | 0.81 | 31 | PEG |
| 4 | 160 | 0.47 | 0.77 | 19 | empty |
| 5 | 54 | 0.29 | 0.75 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 2387 Ų buried · 44 hydrogen bonds · protein-protein
Compared structures
- 4KU5 · Crystal Structures of C143S Xanthomonas campestris OleA with Bound Lauric Acid and… · the same entry in another collection · chain A against A, TM-score 1.00
- Q8PDX2 · AlphaFold monomer V2.0 prediction for acyl-COA:ACYL-CoA alkyltransferase (Q8PDX2) · a predicted model of the same protein · chain B against A, TM-score 0.99
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 Q8PDX2
- Elsewhere: RCSB PDB 4KU5 · PDBe 4KU5 · UniProt Q8PDX2
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.