MolNFT v1 · #90894 · protein
Crystal structure of the PA4992, the putative aldo-keto reductase from pseudomona aeruginosa
4EXA · Putative uncharacterized protein: “Crystal structure of the PA4992, the putative aldo-keto reductase from pseudomona aeruginosa”. X-ray diffraction, 1 ligand (NAP), 12 pockets (best druggability 0.74). MolNFT v1 #90894 on GenesisL1…
- PDB
- 4EXA
- Type
- protein
- Length
- 1,525 residues
- Chains
- 6
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Putative uncharacterized protein
- UniProt
- Q9HUH3
- Ligands
- NAP
- Pockets
- 12 · best druggability 0.74
Structure
x-ray diffraction · 5 distinct chains · 41% helix, 19% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Putative uncharacterized protein | protein | 253 | 41% helix, 19% strand | Q9HUH3 |
| B | Putative uncharacterized protein | protein | 252 | 42% helix, 19% strand | Q9HUH3 |
| C | Putative uncharacterized protein | protein | 249 | 41% helix, 19% strand | Q9HUH3 |
| D, E | Putative uncharacterized protein | protein | 256 | 41% helix, 20% strand | Q9HUH3 |
| F | Putative uncharacterized protein | protein | 259 | 40% helix, 18% strand | Q9HUH3 |
Ligands and binding sites
- NAP · Nadp nicotinamide-adenine-dinucleotide phosphate · ligand · 6 copies · chains A, B, C, D, E, F
- EPE · 4-(2-hydroxyethyl)-1-piperazine ethanesulfonic acid · additive · 2 copies · chains B, D, C
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
12 pockets found on a 1 Å grid, 6 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 956 | 0.74 | 0.77 | 107 | NAP |
| 2 | 738 | 0.71 | 0.77 | 99 | NAP |
| 3 | 586 | 0.67 | 0.77 | 44 | empty |
| 4 | 233 | 0.60 | 0.81 | 45 | empty |
| 5 | 319 | 0.58 | 0.77 | 52 | NAP |
Interfaces
6 interfaces between chains.
- D–E · 1073 Ų buried · 3 hydrogen bonds · protein-protein
- C–F · 838 Ų buried · 0 hydrogen bonds · protein-protein
- A–B · 748 Ų buried · 3 hydrogen bonds · protein-protein
- A–E · 590 Ų buried · 5 hydrogen bonds · protein-protein
- B–D · 584 Ų buried · 4 hydrogen bonds · protein-protein
Compared structures
- 4EXA · Crystal structure of the PA4992, the putative aldo-keto reductase from Pseudomona… · 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 Q9HUH3
- Elsewhere: RCSB PDB 4EXA · PDBe 4EXA · UniProt Q9HUH3
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