MolNFT v1 · #25693 · protein
Crystal structure of the carboxyltransferase domain of acetyl-coenzyme a carboxylase in complex with cp-640186
1W2X · Acetyl-CoA carboxylase: “Crystal structure of the carboxyltransferase domain of acetyl-coenzyme a carboxylase in complex with cp-640186”. X-ray diffraction, 1 ligand (RCP), 20 pockets (best druggability 0.84). MolNFT v1 #25693 on…
- PDB
- 1W2X
- Type
- protein
- Length
- 2,021 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetyl-CoA carboxylase
- EC
- 6.4.1.2
- UniProt
- Q00955
- Ligands
- RCP
- Pockets
- 20 · best druggability 0.84
Structure
x-ray diffraction · 3 distinct chains · 39% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetyl-CoA carboxylase (EC 6.4.1.2) | protein | 681 | 39% helix, 21% strand | Q00955 |
| B | Acetyl-CoA carboxylase (EC 6.4.1.2) | protein | 675 | 39% helix, 23% strand | Q00955 |
| C | Acetyl-CoA carboxylase (EC 6.4.1.2) | protein | 665 | 39% helix, 20% strand | Q00955 |
Ligands and binding sites
- RCP · (3R)-1'-(9-anthrylcarbonyl)-3-(morpholin-4-ylcarbonyl)-1,4'-bipiperidine · ligand · 3 copies · chains A, B, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1035 | 0.84 | 0.85 | 100 | RCP |
| 2 | 505 | 0.77 | 0.84 | 35 | empty |
| 3 | 458 | 0.75 | 0.83 | 49 | RCP |
| 4 | 506 | 0.67 | 0.78 | 34 | empty |
| 5 | 258 | 0.62 | 0.80 | 41 | empty |
Interfaces
2 interfaces between chains.
- B–C · 5641 Ų buried · 48 hydrogen bonds · protein-protein
- A–B · 1247 Ų buried · 15 hydrogen bonds · protein-protein
Compared structures
- 1W2X · Crystal structure of the carboxyltransferase domain of acetyl- coenzyme A carboxylase in… · 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 C against A, TM-score 0.99
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 1W2X · PDBe 1W2X · UniProt Q00955
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