MolNFT v1 · #35193 · protein
Crystal structure of biotin protein ligase from pyrococcus horikoshii complexed with the reaction product analog biotinol-5'-AMP, mutations R48A and K111A
2E41 · Biotin--[acetyl-CoA-carboxylase] ligase: “Crystal structure of biotin protein ligase from pyrococcus horikoshii complexed with the reaction product…”. X-ray diffraction, 1 ligand (BTX), 3 pockets (best druggability 0.66). MolNFT v1…
- PDB
- 2E41
- Type
- protein
- Length
- 467 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
- O57883
- Ligands
- BTX
- Pockets
- 3 · best druggability 0.66
Structure
x-ray diffraction · 2 distinct chains · 27% helix, 31% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Biotin--[acetyl-CoA-carboxylase] ligase (EC 6.3.4.15) | protein | 235 | 28% helix, 31% strand | O57883 |
| B | Biotin--[acetyl-CoA-carboxylase] ligase (EC 6.3.4.15) | protein | 232 | 27% helix, 30% strand | O57883 |
Ligands and binding sites
- BTX · ((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl)methyl 5-((3as,4s,6ar)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentyl hydrogen phosphate · ligand · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 438 | 0.66 | 0.79 | 58 | BTX |
| 2 | 418 | 0.65 | 0.78 | 55 | BTX |
| 3 | 103 | 0.43 | 0.77 | 18 | empty |
Interfaces
1 interface between chains.
- A–B · 1071 Ų buried · 25 hydrogen bonds · protein-protein
Compared structures
- 2E41 · Crystal Structure Of Biotin Protein Ligase From Pyrococcus Horikoshii Complexed with the… · 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 O57883
- Elsewhere: RCSB PDB 2E41 · PDBe 2E41 · UniProt O57883
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