MolNFT v1 · #94621 · protein
2.20 ångströms X-ray crystal structure of 2-aminomuconate 6- semialdehyde dehydrogenase from pseudomonas fluorescens
4I26 · 2-aminomuconate 6-semialdehyde dehydrogenase: “2.20 ångströms X-ray crystal structure of 2-aminomuconate 6- semialdehyde dehydrogenase from pseudomonas…”. X-ray diffraction, 1 ligand (NA), 14 pockets (best druggability 0.87). MolNFT…
- PDB
- 4I26
- Type
- protein
- Length
- 1,927 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- 2-aminomuconate 6-semialdehyde dehydrogenase
- UniProt
- Q83V33
- Ligands
- NA
- Pockets
- 14 · best druggability 0.87
Structure
x-ray diffraction · 2 distinct chains · 42% helix, 23% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B, D | 2-aminomuconate 6-semialdehyde dehydrogenase | protein | 482 | 41% helix, 23% strand | Q83V33 |
| C | 2-aminomuconate 6-semialdehyde dehydrogenase | protein | 481 | 42% helix, 22% strand | Q83V33 |
Ligands and binding sites
- NA · Sodium ion · metal · 3 copies · chains B, C, D
- EDO · 1,2-ethanediol · additive · 5 copies · chains A, B, C, D
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
14 pockets found on a 1 Å grid, 13 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 892 | 0.87 | 0.89 | 109 | NA |
| 2 | 1050 | 0.85 | 0.86 | 110 | EDO, NA |
| 3 | 881 | 0.85 | 0.87 | 61 | empty |
| 4 | 610 | 0.76 | 0.82 | 63 | empty |
| 5 | 409 | 0.76 | 0.85 | 56 | empty |
Interfaces
6 interfaces between chains.
- A–B · 2609 Ų buried · 34 hydrogen bonds · protein-protein
- C–D · 2595 Ų buried · 35 hydrogen bonds · protein-protein
- A–D · 843 Ų buried · 8 hydrogen bonds · protein-protein
- B–C · 818 Ų buried · 8 hydrogen bonds · protein-protein
- A–C · 798 Ų buried · 11 hydrogen bonds · protein-protein
Compared structures
- 4I26 · 2.20 Angstroms X-ray crystal structure of 2-aminomuconate 6-semialdehyde dehydrogenase… · 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 4I26 · PDBe 4I26 · UniProt Q83V33
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