MolNFT v1 · #62447 · protein
Biotin protein ligase from aquifex aeolicus in complex with biotin and ATP
3EFS · Biotin [acetyl-CoA-carboxylase] ligase: “Biotin protein ligase from aquifex aeolicus in complex with biotin and ATP”. X-ray diffraction, 3 ligands (ATP, BTN, SO4), 2 pockets (best druggability 0.88). MolNFT v1 #62447 on GenesisL1…
- 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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