MolNFT v1 · #92281 · protein
Crystal structure of the carboxyltransferase subunit of acc (ACCD6) in complex with inhibitor haloxyfop from mycobacterium tuberculosis
4G2R · ACCD6, carboxyltransferase beta-subunit of acyl-CoA…: “Crystal structure of the carboxyltransferase subunit of acc (ACCD6) in complex with inhibitor haloxyfop from…”. X-ray diffraction, 1 ligand (H1L), 8 pockets (best druggability…
- PDB
- 4G2R
- Type
- protein
- Length
- 881 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- ACCD6, carboxyltransferase beta-subunit of acyl-CoA carboxylase
- EC
- 6.4.1.3
- UniProt
- P63407
- Ligands
- H1L
- Pockets
- 8 · best druggability 0.81
Structure
x-ray diffraction · 2 distinct chains · 43% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | ACCD6, carboxyltransferase beta-subunit of acyl-CoA carboxylase (EC 6.4.1.3) | protein | 440 | 43% helix, 22% strand | P63407 |
| B | ACCD6, carboxyltransferase beta-subunit of acyl-CoA carboxylase (EC 6.4.1.3) | protein | 441 | 43% helix, 23% strand | P63407 |
Ligands and binding sites
- H1L · (2R)-2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid · ligand · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
8 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1062 | 0.81 | 0.82 | 88 | empty |
| 2 | 661 | 0.79 | 0.83 | 86 | H1L |
| 3 | 529 | 0.78 | 0.84 | 63 | H1L |
| 4 | 86 | 0.45 | 0.81 | 28 | empty |
| 5 | 84 | 0.43 | 0.80 | 21 | empty |
Interfaces
1 interface between chains.
- A–B · 2788 Ų buried · 16 hydrogen bonds · protein-protein
Compared structures
- 4G2R · Crystal Structure of the carboxyltransferase subunit of ACC (AccD6) in complex with… · 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 P63407
- Elsewhere: RCSB PDB 4G2R · PDBe 4G2R · UniProt P63407
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