MolNFT v1 · #49733 · protein
Crystal structure of the complex between mycobacterium tuberculosis beta-ketoacyl-acyl carrier protein synthase III (fabh) and decyl-CoA disulfide
2QX1 · Beta-ketoacyl-acp synthase III: “Crystal structure of the complex between mycobacterium tuberculosis beta-ketoacyl-acyl carrier protein…”. X-ray diffraction, 2 ligands (D1T, COA), 11 pockets (best druggability 0.78). MolNFT v1…
- PDB
- 2QX1
- Type
- protein
- Length
- 668 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Beta-ketoacyl-acp synthase III
- EC
- 2.3.1.41
- UniProt
- P0A574
- Ligands
- D1T, COA
- Pockets
- 11 · best druggability 0.78
Structure
x-ray diffraction · 1 distinct chain · 36% helix, 24% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Beta-ketoacyl-acp synthase III (EC 2.3.1.41) | protein | 334 | 36% helix, 24% strand | P0A574 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
11 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 100 | 0.78 | 0.99 | 25 | empty |
| 2 | 66 | 0.74 | 0.99 | 23 | D1T |
| 3 | 53 | 0.71 | 0.98 | 22 | D1T |
| 4 | 144 | 0.59 | 0.83 | 22 | empty |
| 5 | 122 | 0.58 | 0.84 | 23 | empty |
Interfaces
1 interface between chains.
- A–B · 3218 Ų buried · 43 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 2 covalent (covalent ligand).
Compared structures
- 2QX1 · Crystal structure of the complex between mycobacterium tuberculosis beta-ketoacyl-acyl… · 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 2QX1 · PDBe 2QX1 · UniProt P0A574
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