MolNFT v1 · #23638 · protein
1.85 ångström crystal structure of the C112A mutant of mycobacterium tuberculosis beta-ketoacyl-acyl carrier protein synthase III (fabh)
1U6E · 3-oxoacyl-[acyl-carrier-protein] synthase III: “1.85 ångström crystal structure of the C112A mutant of mycobacterium tuberculosis beta-ketoacyl-acyl carrier…”. X-ray diffraction, 1 ligand (CL), 10 pockets (best druggability 0.77).…
- PDB
- 1U6E
- Type
- protein
- Length
- 668 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 3-oxoacyl-[acyl-carrier-protein] synthase III
- EC
- 2.3.1.41
- UniProt
- P0A574
- Ligands
- CL
- Pockets
- 10 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 38% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | 3-oxoacyl-[acyl-carrier-protein] synthase III (EC 2.3.1.41) | protein | 334 | 38% helix, 24% strand | P0A574 |
Ligands and binding sites
- CL · Chloride ion · ion · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
10 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 106 | 0.77 | 0.98 | 24 | empty |
| 2 | 175 | 0.71 | 0.89 | 44 | CL |
| 3 | 175 | 0.71 | 0.88 | 43 | CL |
| 4 | 211 | 0.50 | 0.76 | 40 | empty |
| 5 | 106 | 0.43 | 0.77 | 19 | empty |
Interfaces
1 interface between chains.
- A–B · 3302 Ų buried · 37 hydrogen bonds · protein-protein
Compared structures
- 1U6E · 1.85 Angstrom Crystal Structure of the C112A Mutant of Mycobacterium Tuberculosis… · 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 1U6E · PDBe 1U6E · UniProt P0A574
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