MolNFT v1 · #66195 · protein
Crystal structure of a putative nitroreductase (REUT_A1228) from ralstonia eutropha JMP134 at 2.00 a resolution
3HJ9 · Oxidoreductase: “Crystal structure of a putative nitroreductase (REUT_A1228) from ralstonia eutropha JMP134 at 2.00 a…”. X-ray diffraction, 2 ligands (FMN, MG), 5 pockets (best druggability 0.74). MolNFT v1 #66195 on GenesisL1: 3D…
- PDB
- 3HJ9
- Type
- protein
- Length
- 425 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Oxidoreductase
- UniProt
- Q472T4
- Ligands
- FMN, MG
- Pockets
- 5 · best druggability 0.74
Structure
x-ray diffraction · 2 distinct chains · 29% helix, 29% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Oxidoreductase | protein | 215 | 30% helix, 28% strand | Q472T4 |
| B | Oxidoreductase | protein | 210 | 28% helix, 29% strand | Q472T4 |
Ligands and binding sites
- FMN · Flavin mononucleotide · ligand · 2 copies · chains A, B
- MG · Magnesium ion · metal · chains B
- ACT · Acetate ion · additive · chains A, B
- MPD · (4S)-2-methyl-2,4-pentanediol · additive · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
5 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 324 | 0.74 | 0.86 | 49 | FMN, ACT |
| 2 | 220 | 0.73 | 0.88 | 45 | FMN |
| 3 | 84 | 0.35 | 0.75 | 22 | empty |
| 4 | 57 | 0.35 | 0.78 | 15 | empty |
| 5 | 63 | 0.33 | 0.75 | 15 | empty |
Interfaces
1 interface between chains.
- A–B · 2361 Ų buried · 33 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 modified (engineered).
Compared structures
- 3HJ9 · Crystal structure of a putative nitroreductase (reut_a1228) from ralstonia eutropha… · 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 Q472T4
- Elsewhere: RCSB PDB 3HJ9 · PDBe 3HJ9 · UniProt Q472T4
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