MolNFT v1 · #62446 · protein
Biotin protein ligase R40G mutant from aquifex aeolicus in complex with biotin
3EFR · Biotin [acetyl-CoA-carboxylase] ligase: “Biotin protein ligase R40G mutant from aquifex aeolicus in complex with biotin”. X-ray diffraction, 2 ligands (BTN, SO4), 5 pockets (best druggability 0.77). MolNFT v1 #62446 on GenesisL1: 3D…
- PDB
- 3EFR
- Type
- protein
- Length
- 466 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
- BTN, SO4
- Pockets
- 5 · best druggability 0.77
Structure
x-ray diffraction · 1 distinct chain · 27% helix, 33% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Biotin [acetyl-CoA-carboxylase] ligase (EC 6.3.4.15) | protein | 233 | 27% helix, 33% strand | O66837 |
Ligands and binding sites
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 566 | 0.77 | 0.84 | 76 | BTN |
| 2 | 447 | 0.71 | 0.81 | 62 | BTN, SO4 |
| 3 | 58 | 0.35 | 0.78 | 13 | empty |
| 4 | 63 | 0.29 | 0.74 | 14 | empty |
| 5 | 57 | 0.29 | 0.74 | 13 | empty |
Interfaces
1 interface between chains.
- A–B · 952 Ų buried · 17 hydrogen bonds · protein-protein
Compared structures
- 3EFR · Biotin protein ligase R40G mutant from Aquifex aeolicus in complex with biotin · the same entry in another collection · chain B against B, 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 3EFR · PDBe 3EFR · UniProt O66837
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