MolNFT v1 · #67325 · protein
Crystal structure of electron transfer flavoprotein alpha-subunit from bacteroides thetaiotaomicron
3IH5: “Crystal structure of electron transfer flavoprotein alpha-subunit from bacteroides thetaiotaomicron”. X-ray diffraction, 1 ligand (NA), 6 pockets (best druggability 0.46). MolNFT v1 #67325 on GenesisL1: 3D structure, binding sites…
- PDB
- 3IH5
- Type
- protein
- Length
- 836 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Electron transfer flavoprotein alpha-subunit
- UniProt
- Q8A6S1
- Ligands
- NA
- Pockets
- 6 · best druggability 0.46
Structure
x-ray diffraction · 3 distinct chains · 29% helix, 30% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, D | Electron transfer flavoprotein alpha-subunit | protein | 205 | 29% helix, 30% strand | Q8A6S1 |
| B | Electron transfer flavoprotein alpha-subunit | protein | 214 | 28% helix, 30% strand | Q8A6S1 |
| C | Electron transfer flavoprotein alpha-subunit | protein | 212 | 31% helix, 32% strand | Q8A6S1 |
Ligands and binding sites
- NA · Sodium ion · metal · 2 copies · chains A, D
- MLA · Malonic acid · additive · 3 copies · chains A, C, D
- FMT · Formic acid · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
6 pockets found on a 1 Å grid, 0 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 206 | 0.46 | 0.74 | 35 | empty |
| 2 | 201 | 0.46 | 0.74 | 32 | empty |
| 3 | 129 | 0.39 | 0.74 | 20 | empty |
| 4 | 138 | 0.39 | 0.73 | 26 | empty |
| 5 | 125 | 0.38 | 0.74 | 24 | empty |
Interfaces
4 interfaces between chains.
- B–D · 495 Ų buried · 6 hydrogen bonds · protein-protein
- A–C · 473 Ų buried · 5 hydrogen bonds · protein-protein
- C–D · 277 Ų buried · 5 hydrogen bonds · protein-protein
- A–B · 250 Ų buried · 4 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 12 modified (engineered).
Compared structures
- 3IH5 · Crystal Structure of Electron Transfer Flavoprotein alpha-subunit from Bacteroides… · 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 Q8A6S1
- Elsewhere: RCSB PDB 3IH5 · PDBe 3IH5 · UniProt Q8A6S1
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