MolNFT v1 · #165297 · protein
Escherichia COLI adhe structure in its extended conformation
6TQH · Aldehyde-alcohol dehydrogenase: “Escherichia COLI adhe structure in its extended conformation”. Electron microscopy, 2 ligands (NAD, FE), 20 pockets (best druggability 0.81). MolNFT v1 #165297 on GenesisL1: 3D structure, binding…
- PDB
- 6TQH
- Type
- protein
- Length
- 2,576 residues
- Chains
- 4
- Method
- electron microscopy
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldehyde-alcohol dehydrogenase
- EC
- 1.1.1.1, 1.2.1.10
- UniProt
- P0A9Q7
- Ligands
- NAD, FE
- Pockets
- 20 · best druggability 0.81
Structure
electron microscopy · 2 distinct chains · 44% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Aldehyde-alcohol dehydrogenase (EC 1.1.1.1, 1.2.1.10) | protein | 869 | 44% helix, 11% strand | P0A9Q7 |
| F, C | Aldehyde-alcohol dehydrogenase (EC 1.1.1.1, 1.2.1.10) | protein | 419 | 45% helix, 8% strand | P0A9Q7 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B
- FE · Fe (III) ion · metal · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 18 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 167 | 0.81 | 0.96 | 35 | empty |
| 2 | 178 | 0.81 | 0.95 | 40 | empty |
| 3 | 813 | 0.79 | 0.82 | 77 | empty |
| 4 | 1029 | 0.79 | 0.80 | 92 | empty |
| 5 | 851 | 0.75 | 0.79 | 79 | empty |
Interfaces
6 interfaces between chains.
- A–B · 5635 Ų buried · 69 hydrogen bonds · protein-protein
- A–F · 1871 Ų buried · 20 hydrogen bonds · protein-protein
- C–B · 1862 Ų buried · 15 hydrogen bonds · protein-protein
- F–C · 590 Ų buried · 3 hydrogen bonds · protein-protein
- A–C · 189 Ų buried · 3 hydrogen bonds · protein-protein
Compared structures
- 6TQH · Escherichia coli AdhE structure in its extended conformation · the same entry in another collection · chain B against B, TM-score 1.00
- P0A9Q7 · AlphaFold monomer V2.0 prediction for aldehyde-alcohol dehydrogenase (P0A9Q7) · a predicted model of the same protein · chain C against A, TM-score 0.99
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 P0A9Q7
- Elsewhere: RCSB PDB 6TQH · PDBe 6TQH · UniProt P0A9Q7
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