MolNFT v1 · #102178 · protein
2.00 ångströms X-ray crystal structure of E268A 2-aminomuconate 6- semialdehyde dehydrogenase from pseudomonas fluorescens
4OE2 · 2-aminomuconate 6-semialdehyde dehydrogenase: “2.00 ångströms X-ray crystal structure of E268A 2-aminomuconate 6- semialdehyde dehydrogenase from…”. X-ray diffraction, 2 ligands (NAD, NA), 16 pockets (best druggability 0.86). MolNFT…
- PDB
- 4OE2
- Type
- protein
- Length
- 1,932 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2-aminomuconate 6-semialdehyde dehydrogenase
- UniProt
- Q83V33
- Ligands
- NAD, NA
- Pockets
- 16 · best druggability 0.86
Structure
x-ray diffraction · 1 distinct chain · 42% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | 2-aminomuconate 6-semialdehyde dehydrogenase | protein | 483 | 42% helix, 23% strand | Q83V33 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- NA · Sodium ion · metal · 4 copies · chains A, B, C, D
- GOL · Glycerol · additive · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
16 pockets found on a 1 Å grid, 16 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 837 | 0.86 | 0.89 | 101 | empty |
| 2 | 952 | 0.86 | 0.87 | 73 | empty |
| 3 | 368 | 0.86 | 0.95 | 49 | empty |
| 4 | 368 | 0.74 | 0.85 | 50 | empty |
| 5 | 262 | 0.74 | 0.88 | 38 | empty |
Interfaces
6 interfaces between chains.
- C–D · 2600 Ų buried · 36 hydrogen bonds · protein-protein
- A–B · 2565 Ų buried · 35 hydrogen bonds · protein-protein
- A–D · 826 Ų buried · 9 hydrogen bonds · protein-protein
- B–C · 821 Ų buried · 8 hydrogen bonds · protein-protein
- B–D · 820 Ų buried · 8 hydrogen bonds · protein-protein
Compared structures
- 4OE2 · 2.00 Angstroms X-ray crystal structure of E268A 2-aminomuconate 6-semialdehyde… · 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 Q83V33
- Elsewhere: RCSB PDB 4OE2 · PDBe 4OE2 · UniProt Q83V33
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