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Structure of aldehyde dehydrogenase from bacillus cereus, E194S mutant
Analyse Structure of aldehyde dehydrogenase from bacillus cereus, E194S mutant in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4QF6
- Type
- protein
- Length
- 5,882 residues
- Chains
- 12
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Aldehyde dehydrogenase
- EC
- 1.2.1.3
- UniProt
- C2N217
- Ligands
- NA
- Pockets
- 20 · best druggability 0.88
Structure
x-ray diffraction · 4 distinct chains · 43% helix, 22% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, F, I, J | Aldehyde dehydrogenase (EC 1.2.1.3) | protein | 491 | 43% helix, 22% strand | C2N217 |
| D, K | Aldehyde dehydrogenase (EC 1.2.1.3) | protein | 489 | 43% helix, 21% strand | C2N217 |
| E, G, H | Aldehyde dehydrogenase (EC 1.2.1.3) | protein | 490 | 43% helix, 21% strand | C2N217 |
| L | Aldehyde dehydrogenase (EC 1.2.1.3) | protein | 488 | 44% helix, 22% strand | C2N217 |
Ligands and binding sites
- NA · Sodium ion · metal · 24 copies · chains A, C, B, I, D, E, F, J, G, H, K, L
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
20 pockets found on a 1 Å grid, 20 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 776 | 0.88 | 0.91 | 97 | NA |
| 2 | 784 | 0.87 | 0.90 | 95 | NA |
| 3 | 756 | 0.87 | 0.91 | 93 | NA |
| 4 | 354 | 0.82 | 0.92 | 54 | NA |
| 5 | 347 | 0.82 | 0.92 | 48 | NA |
Interfaces
24 interfaces between chains.
- F–J · 2679 Ų buried · 50 hydrogen bonds · protein-protein
- D–E · 2636 Ų buried · 45 hydrogen bonds · protein-protein
- K–L · 2615 Ų buried · 48 hydrogen bonds · protein-protein
- G–H · 2607 Ų buried · 48 hydrogen bonds · protein-protein
- B–I · 2586 Ų buried · 48 hydrogen bonds · protein-protein
Compared structures
- 4QF6 · Structure of Aldehyde Dehydrogenase from Bacillus cereus, E194S mutant · 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 C2N217
- Elsewhere: RCSB PDB 4QF6 · PDBe 4QF6 · UniProt C2N217
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