Research workbench
Biotin protein ligase from aquifex aeolicus in complex with biotin and ATP
Analyse Biotin protein ligase from aquifex aeolicus in complex with biotin and ATP in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3EFS
- Type
- protein
- Length
- 464 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Biotin [acetyl-CoA-carboxylase] ligase
- EC
- 6.3.4.15
- UniProt
- O66837
- Ligands
- ATP, BTN, SO4
- Pockets
- 2 · best druggability 0.88
Structure
x-ray diffraction · 1 distinct chain · 28% helix, 34% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Biotin [acetyl-CoA-carboxylase] ligase (EC 6.3.4.15) | protein | 232 | 28% helix, 34% strand | O66837 |
Ligands and binding sites
- ATP · Adenosine-5'-triphosphate · ligand · 2 copies · chains A, B
- BTN · Biotin · ligand · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 1 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1076 | 0.88 | 0.89 | 126 | ATP, BTN |
| 2 | 59 | 0.29 | 0.74 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 1088 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 3EFS · Biotin protein ligase from Aquifex aeolicus in complex with biotin and ATP · 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 O66837
- Elsewhere: RCSB PDB 3EFS · PDBe 3EFS · UniProt O66837
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