MolNFT v1 · #102714 · protein
A 2.15 ångströms X-ray crystal structure of E268A 2-aminomuconate 6- semialdehyde dehydrogenase catalytic intermediate from pseudomonas fluorescens
4OU2 · 2-aminomuconate 6-semialdehyde dehydrogenase: “A 2.15 ångströms X-ray crystal structure of E268A 2-aminomuconate 6- semialdehyde dehydrogenase catalytic…”. X-ray diffraction, 3 ligands (NAD, 6OA, NA), 15 pockets (best druggability…
- PDB
- 4OU2
- 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, 6OA, NA
- Pockets
- 15 · best druggability 0.87
Structure
x-ray diffraction · 1 distinct chain · 41% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, C, D | 2-aminomuconate 6-semialdehyde dehydrogenase | protein | 483 | 41% helix, 23% strand | Q83V33 |
Ligands and binding sites
- NAD · Nicotinamide-adenine-dinucleotide · ligand · 4 copies · chains A, B, C, D
- 6OA · (2Z,4E)-2,6-dihydroxyhexa-2,4-dienoic acid · ligand · 4 copies · chains A, B, C, D
- NA · Sodium ion · metal · 4 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
15 pockets found on a 1 Å grid, 11 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 852 | 0.87 | 0.90 | 104 | empty |
| 2 | 965 | 0.86 | 0.87 | 70 | empty |
| 3 | 459 | 0.85 | 0.93 | 63 | empty |
| 4 | 449 | 0.76 | 0.85 | 59 | empty |
| 5 | 397 | 0.76 | 0.86 | 48 | empty |
Interfaces
6 interfaces between chains.
- A–B · 2601 Ų buried · 33 hydrogen bonds · protein-protein
- C–D · 2589 Ų buried · 33 hydrogen bonds · protein-protein
- B–D · 846 Ų buried · 10 hydrogen bonds · protein-protein
- A–C · 823 Ų buried · 10 hydrogen bonds · protein-protein
- B–C · 816 Ų buried · 8 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 4 covalent (covalent ligand).
Compared structures
- 4OU2 · A 2.15 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 4OU2 · PDBe 4OU2 · UniProt Q83V33
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