MolNFT v1 · #24556 · protein
Acetyl-CoA carboxylase carboxyltransferase domain in complex with inhibitor diclofop
1UYR: “Acetyl-CoA carboxylase carboxyltransferase domain in complex with inhibitor diclofop”. X-ray diffraction, 1 ligand (D1L), 15 pockets (best druggability 0.78). MolNFT v1 #24556 on GenesisL1: 3D structure, binding sites and pockets in…
- PDB
- 1UYR
- Type
- protein
- Length
- 1,393 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetyl-CoA carboxylase
- EC
- 6.4.1.2
- UniProt
- Q00955
- Ligands
- D1L
- Pockets
- 15 · best druggability 0.78
Structure
x-ray diffraction · 2 distinct chains · 40% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetyl-CoA carboxylase (EC 6.4.1.2) | protein | 698 | 41% helix, 20% strand | Q00955 |
| B | Acetyl-CoA carboxylase (EC 6.4.1.2) | protein | 695 | 40% helix, 20% strand | Q00955 |
Ligands and binding sites
- D1L · 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoic acid · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 8 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1142 | 0.78 | 0.80 | 110 | D1L |
| 2 | 574 | 0.77 | 0.83 | 62 | D1L |
| 3 | 477 | 0.75 | 0.84 | 36 | empty |
| 4 | 364 | 0.62 | 0.78 | 47 | empty |
| 5 | 381 | 0.61 | 0.77 | 41 | empty |
Interfaces
1 interface between chains.
- A–B · 5342 Ų buried · 45 hydrogen bonds · protein-protein
Compared structures
- 1UYR · Acetyl-CoA Carboxylase Carboxyltransferase Domain in complex with inhibitor Diclofop · the same entry in another collection · chain A against A, TM-score 1.00
- Q00955 · AlphaFold monomer V2.0 prediction for acetyl-CoA carboxylase (Q00955) · a predicted model of the same protein · chain B against A, TM-score 0.97
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 Q00955
- Elsewhere: RCSB PDB 1UYR · PDBe 1UYR · UniProt Q00955
GL1X is a live explorer of the GenesisL1 blockchain. Turn on JavaScript for search, charts and interactive views.