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Crystal structure of a nitroreductase-like family protein (pnba, BH06130) from bartonella henselae str. houston-1 at 1.45 a resolution
Analyse Crystal structure of a nitroreductase-like family protein (pnba, BH06130) from… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3GR3
- Type
- protein
- Length
- 452 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Nitroreductase
- UniProt
- Q6G3X2
- Ligands
- FMN, UNL, CL
- Pockets
- 2 · best druggability 0.75
Structure
x-ray diffraction · 1 distinct chain · 47% helix, 16% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Nitroreductase | protein | 226 | 47% helix, 16% strand | Q6G3X2 |
Ligands and binding sites
- FMN · Flavin mononucleotide · ligand · 2 copies · chains A, B
- UNL · Unknown ligand · ligand · 2 copies · chains A, B
- CL · Chloride ion · ion · 2 copies · chains A, B
- EDO · 1,2-ethanediol · additive · 7 copies · chains A, B
- ACT · Acetate ion · additive · 2 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
2 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 546 | 0.75 | 0.83 | 51 | EDO, FMN, UNL |
| 2 | 584 | 0.75 | 0.82 | 56 | FMN, UNL, EDO |
Interfaces
1 interface between chains.
- A–B · 4218 Ų buried · 59 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 16 modified (engineered).
Compared structures
- 3GR3 · Crystal structure of a nitroreductase-like family protein (pnba, bh06130) from bartonella… · 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 Q6G3X2
- Elsewhere: RCSB PDB 3GR3 · PDBe 3GR3 · UniProt Q6G3X2
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