Research workbench
Crystal structure of the carboxyltransferase domain of acetyl-coenzyme a carboxylase in complex with compound 7
Analyse Crystal structure of the carboxyltransferase domain of acetyl-coenzyme a… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3H0S
- Type
- protein
- Length
- 2,038 residues
- Chains
- 3
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Acetyl-CoA carboxylase
- EC
- 6.4.1.2, 6.3.4.14
- UniProt
- Q00955
- Ligands
- B38, SO4
- Pockets
- 20 · best druggability 0.80
Structure
x-ray diffraction · 3 distinct chains · 38% helix, 21% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Acetyl-CoA carboxylase (EC 6.4.1.2, 6.3.4.14) | protein | 693 | 38% helix, 21% strand | Q00955 |
| B | Acetyl-CoA carboxylase (EC 6.4.1.2, 6.3.4.14) | protein | 677 | 37% helix, 21% strand | Q00955 |
| C | Acetyl-CoA carboxylase (EC 6.4.1.2, 6.3.4.14) | protein | 668 | 38% helix, 20% strand | Q00955 |
Ligands and binding sites
- B38 · 1'-(1H-indazol-7-ylcarbonyl)-6-methylspiro[chromene-2,4'-piperidin]-4(3H)-one · ligand · 3 copies · chains A, B, C
- SO4 · Sulfate ion · ion · 3 copies · chains A, 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, 14 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 630 | 0.80 | 0.85 | 59 | empty |
| 2 | 495 | 0.76 | 0.84 | 34 | empty |
| 3 | 364 | 0.75 | 0.85 | 44 | B38 |
| 4 | 667 | 0.74 | 0.80 | 51 | empty |
| 5 | 570 | 0.74 | 0.81 | 62 | B38 |
Interfaces
2 interfaces between chains.
- B–C · 5786 Ų buried · 48 hydrogen bonds · protein-protein
- A–B · 1376 Ų buried · 21 hydrogen bonds · protein-protein
Compared structures
- 3H0S · 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 3H0S · PDBe 3H0S · UniProt Q00955
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