MolNFT v1 · #35709 · protein
Crystal structure of the biotin protein ligase (mutation R48A) and biotin carboxyl carrier protein complex from pyrococcus horikoshii OT3
2EJG · 235AA long hypothetical biotin--[acetyl-CoA-carboxylase]…: “Crystal structure of the biotin protein ligase (mutation R48A) and biotin carboxyl carrier protein complex…”. X-ray diffraction, 2 ligands (BTN, ADN), 6 pockets (best…
- PDB
- 2EJG
- Type
- protein
- Length
- 593 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 235AA long hypothetical biotin--[acetyl-CoA-carboxylase] ligase; 149AA long hypothetical…
- UniProt
- O57883, O59021
- Ligands
- BTN, ADN
- Pockets
- 6 · best druggability 0.66
Structure
x-ray diffraction · 3 distinct chains · 24% helix, 35% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | 235AA long hypothetical biotin--[acetyl-CoA-carboxylase] ligase | protein | 232 | 26% helix, 32% strand | O57883 |
| B | 235AA long hypothetical biotin--[acetyl-CoA-carboxylase] ligase | protein | 223 | 30% helix, 32% strand | O57883 |
| C, D | 149AA long hypothetical methylmalonyl-CoA decarboxylase gamma chain | protein | 69 | 0% helix, 54% strand | O59021 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 274 | 0.66 | 0.82 | 56 | BTN, ADN |
| 2 | 101 | 0.65 | 0.90 | 34 | BTN |
| 3 | 162 | 0.48 | 0.76 | 31 | empty |
| 4 | 57 | 0.43 | 0.82 | 15 | empty |
| 5 | 119 | 0.40 | 0.75 | 19 | empty |
Interfaces
3 interfaces between chains.
- A–B · 1058 Ų buried · 29 hydrogen bonds · protein-protein
- B–D · 981 Ų buried · 8 hydrogen bonds · protein-protein
- A–C · 784 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 2EJG · Crystal Structure Of The Biotin Protein Ligase (Mutation R48A) and Biotin Carboxyl… · 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
- Every structure of UniProt O59021
- Elsewhere: RCSB PDB 2EJG · PDBe 2EJG · UniProt O57883 · UniProt O59021
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