MolNFT v1 · #49437 · protein
Crystal structure of the complex between the A246F mutant of mycobacterium beta-ketoacyl-acyl carrier protein synthase III (fabh) and 11-(decyldithiocarbonyloxy)-undecanoic acid
2QO0 · 3-oxoacyl-[acyl-carrier-protein] synthase 3: “Crystal structure of the complex between the A246F mutant of mycobacterium beta-ketoacyl-acyl carrier protein…”. X-ray diffraction, 1 ligand (D1T), 9 pockets (best druggability 0.79).…
- PDB
- 2QO0
- Type
- protein
- Length
- 659 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-oxoacyl-[acyl-carrier-protein] synthase 3
- EC
- 2.3.1.41
- UniProt
- P0A574
- Ligands
- D1T
- Pockets
- 9 · best druggability 0.79
Structure
x-ray diffraction · 2 distinct chains · 37% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-oxoacyl-[acyl-carrier-protein] synthase 3 (EC 2.3.1.41) | protein | 328 | 36% helix, 25% strand | P0A574 |
| B | 3-oxoacyl-[acyl-carrier-protein] synthase 3 (EC 2.3.1.41) | protein | 331 | 37% helix, 25% strand | P0A574 |
Ligands and binding sites
- D1T · Decane-1-thiol · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 117 | 0.79 | 0.98 | 29 | empty |
| 2 | 68 | 0.75 | 0.99 | 22 | D1T |
| 3 | 72 | 0.75 | 0.98 | 24 | D1T |
| 4 | 60 | 0.55 | 0.89 | 23 | empty |
| 5 | 155 | 0.52 | 0.80 | 40 | empty |
Interfaces
1 interface between chains.
- A–B · 3234 Ų buried · 40 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent, 1 disulfide (covalent ligand, disulfide).
Compared structures
- 2QO0 · Crystal structure of the complex between the A246F mutant of mycobacterium… · 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 P0A574
- Elsewhere: RCSB PDB 2QO0 · PDBe 2QO0 · UniProt P0A574
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