MolNFT v1 · #70285 · protein
Structure of the thioalkalivibrio nitratireducens cytochrome C nitrite reductase reduced by sodium borohydride (in complex with sulfite)
3LG1 · Eight-heme nitrite reductase: “Structure of the thioalkalivibrio nitratireducens cytochrome C nitrite reductase reduced by sodium…”. X-ray diffraction, 4 ligands (HEC, NA, CA), 7 pockets (best druggability 0.89). MolNFT v1 #70285 on…
- PDB
- 3LG1
- Type
- protein
- Length
- 1,038 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Eight-heme nitrite reductase
- UniProt
- Q5F2I3
- Ligands
- HEC, NA, CA, SO3
- Pockets
- 7 · best druggability 0.89
Structure
x-ray diffraction · 1 distinct chain · 44% helix, 10% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A, B | Eight-heme nitrite reductase | protein | 519 | 44% helix, 10% strand | Q5F2I3 |
Ligands and binding sites
- HEC · Heme C · ligand · 16 copies · chains A, B
- NA · Sodium ion · metal · 8 copies · chains A, B
- CA · Calcium ion · metal · 4 copies · chains A, B
- SO3 · Sulfite ion · ion · 5 copies · chains A, B
- PG6 · 1-(2-methoxy-ethoxy)-2-{2-[2-(2-methoxy-ethoxy]-ethoxy}-ethane · additive · 12 copies · chains A, B
- PG4 · Tetraethylene glycol · additive · 10 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
7 pockets found on a 1 Å grid, 5 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 1160 | 0.89 | 0.91 | 142 | HEC, SO3, PG6 |
| 2 | 794 | 0.88 | 0.91 | 99 | HEC, SO3, CA |
| 3 | 380 | 0.83 | 0.91 | 49 | HEC |
| 4 | 239 | 0.56 | 0.78 | 27 | PG6 |
| 5 | 318 | 0.55 | 0.75 | 41 | empty |
Interfaces
1 interface between chains.
- A–B · 1298 Ų buried · 17 hydrogen bonds · protein-protein
Modifications
Observed in the structure: 32 cofactor, 1 covalent (heme c attachment, additive adduct).
Compared structures
- 3LG1 · Structure of the Thioalkalivibrio nitratireducens cytochrome c nitrite reductase reduced… · 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 Q5F2I3
- Elsewhere: RCSB PDB 3LG1 · PDBe 3LG1 · UniProt Q5F2I3
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