Research workbench
Crystal structure of 3-ketoacyl-(acyl-carrier-protein) reductase from mycobacterium tuberculosis
Analyse Crystal structure of 3-ketoacyl-(acyl-carrier-protein) reductase from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3LLS
- Type
- protein
- Length
- 806 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-ketoacyl-(acyl-carrier-protein) reductase
- EC
- 1.1.1.100
- UniProt
- A5TYW8
- Ligands
- SO4
- Pockets
- 9 · best druggability 0.75
Structure
x-ray diffraction · 2 distinct chains · 41% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 3-ketoacyl-(acyl-carrier-protein) reductase (EC 1.1.1.100) | protein | 404 | 40% helix, 21% strand | A5TYW8 |
| B | 3-ketoacyl-(acyl-carrier-protein) reductase (EC 1.1.1.100) | protein | 402 | 41% helix, 22% strand | A5TYW8 |
Ligands and binding sites
- SO4 · Sulfate ion · ion · 9 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 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 | 964 | 0.75 | 0.78 | 48 | SO4, EDO |
| 2 | 137 | 0.70 | 0.90 | 25 | empty |
| 3 | 136 | 0.70 | 0.90 | 26 | empty |
| 4 | 372 | 0.57 | 0.75 | 63 | SO4 |
| 5 | 338 | 0.55 | 0.75 | 57 | SO4 |
Interfaces
1 interface between chains.
- A–B · 7444 Ų buried · 115 hydrogen bonds · protein-protein
Compared structures
- 3LLS · Crystal structure of 3-ketoacyl-(acyl-carrier-protein) reductase from 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 A5TYW8
- Elsewhere: RCSB PDB 3LLS · PDBe 3LLS · UniProt A5TYW8
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